 vasp.6.4.1 05Apr23 (build May 30 2023 08:36:18) complex                         
 executed on        HPECrayEX_GCC date 2023.06.13  10:48:51
 running  128 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=   4 cores,   32 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   METAGGA = R2SCAN
   ENCUT = 400
   ISPIN = 2
   ISYM = 0
   PREC = Normal
   ALGO = Fast
   ISMEAR = 0
   SIGMA = 0.05
   NELM = 200
   LASPH = .TRUE.
   LMAXMIX = 4
   EDIFFG = -0.01
   NSW = 400
   IBRION = 2
   ISIF = 3
   MAGMOM = 36*5 144*0 36*0
   LORBIT = 11
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   NCORE = 4
   LREAL = Auto
   ADDGRID = .TRUE.

 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   SHA256 =  cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28 Fe/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      8    10.239    80.901    0.43E-03    0.67E-03    0.20E-06
   2      8    10.239    75.754    0.44E-03    0.68E-03    0.20E-06
   0      9    10.239    58.752    0.81E-04    0.41E-04    0.71E-07
   0      9    10.239    30.679    0.75E-04    0.39E-04    0.65E-07
   1      9    10.239    17.977    0.50E-04    0.16E-03    0.11E-06
   1      9    10.239    13.559    0.39E-04    0.13E-03    0.98E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0088 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)


 POSCAR: Fe  O Si
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.129  0.222  0.150-  42 1.76  37 1.78  38 1.79  43 1.79 182 2.95 181 3.01 185 3.06 188 3.07

   2  0.379  0.111  0.316- 113 1.76  47 1.78  40 1.80  44 1.80 199 2.95 184 3.02 182 3.07 211 3.07

   3  0.129  0.222  0.483-  50 1.76  45 1.78  46 1.79  51 1.80 184 2.95 183 3.01 181 3.07 190 3.07

   4  0.379  0.111  0.650- 121 1.76  55 1.78  48 1.80  52 1.80 201 2.95 186 3.01 184 3.07 213 3.07

   5  0.129  0.222  0.816-  58 1.76  53 1.78  54 1.79  59 1.80 186 2.95 185 3.01 183 3.06 192 3.07

   6  0.379  0.112  0.983- 129 1.76  39 1.78  56 1.79  60 1.80 203 2.95 182 3.02 215 3.07 186 3.07

   7  0.130  0.556  0.150-  66 1.76  61 1.78  62 1.80  67 1.80 188 2.96 187 3.01 194 3.07 191 3.07

   8  0.380  0.444  0.316- 137 1.76  71 1.78  64 1.80  68 1.81 205 2.96 190 3.02 199 3.07 188 3.07

   9  0.130  0.556  0.483-  74 1.76  69 1.78  70 1.80  75 1.80 190 2.96 189 3.02 196 3.07 187 3.07

  10  0.380  0.444  0.650- 145 1.76  79 1.78  72 1.80  76 1.80 207 2.96 192 3.01 201 3.07 190 3.07

  11  0.130  0.556  0.816-  82 1.76  77 1.78  78 1.80  83 1.81 192 2.96 191 3.02 198 3.07 189 3.07

  12  0.380  0.444  0.983- 153 1.76  63 1.78  80 1.80  84 1.80 209 2.96 188 3.02 203 3.07 192 3.07

  13  0.129  0.889  0.150-  90 1.76  85 1.78  86 1.80  91 1.80 194 2.95 193 3.01 197 3.07 182 3.07

  14  0.379  0.778  0.316- 161 1.76  95 1.78  88 1.79  92 1.80 211 2.95 196 3.01 194 3.06 205 3.07

  15  0.129  0.888  0.483-  98 1.76  93 1.78  94 1.80  99 1.80 196 2.95 195 3.02 184 3.07 193 3.07

  16  0.379  0.778  0.650- 169 1.76 103 1.78  96 1.79 100 1.79 213 2.95 198 3.01 196 3.06 207 3.07

  17  0.129  0.889  0.816- 106 1.76 101 1.78 102 1.80 107 1.80 198 2.95 197 3.02 195 3.07 186 3.07

  18  0.379  0.778  0.983- 177 1.76  87 1.78 104 1.79 108 1.80 215 2.95 194 3.01 198 3.07 209 3.07

  19  0.629  0.222  0.150- 114 1.76 109 1.78 110 1.79 115 1.80 200 2.95 199 3.01 203 3.06 206 3.07

  20  0.879  0.111  0.316-  41 1.76 119 1.78 112 1.80 116 1.80 181 2.95 202 3.02 200 3.07 193 3.07

  21  0.629  0.222  0.483- 122 1.76 117 1.78 118 1.79 123 1.80 202 2.95 201 3.01 199 3.07 208 3.07

  22  0.879  0.111  0.650-  49 1.76 127 1.78 120 1.80 124 1.80 183 2.95 204 3.01 202 3.07 195 3.07

  23  0.629  0.222  0.816- 130 1.76 125 1.78 126 1.79 131 1.80 204 2.95 203 3.01 201 3.06 210 3.07

  24  0.879  0.112  0.983-  57 1.76 111 1.78 128 1.79 132 1.80 185 2.95 200 3.02 197 3.07 204 3.07

  25  0.630  0.556  0.150- 138 1.76 133 1.78 134 1.80 139 1.80 206 2.96 205 3.01 212 3.07 209 3.07

  26  0.880  0.444  0.316-  65 1.76 143 1.78 136 1.80 140 1.81 187 2.96 208 3.02 181 3.07 206 3.07

  27  0.630  0.556  0.483- 146 1.76 141 1.78 142 1.80 147 1.80 208 2.96 207 3.02 214 3.07 205 3.07

  28  0.880  0.444  0.650-  73 1.76 151 1.78 144 1.80 148 1.80 189 2.96 210 3.01 183 3.07 208 3.07

  29  0.630  0.556  0.816- 154 1.76 149 1.78 150 1.80 155 1.81 210 2.96 209 3.02 216 3.07 207 3.07

  30  0.880  0.444  0.983-  81 1.76 135 1.78 152 1.80 156 1.80 191 2.96 206 3.02 185 3.07 210 3.07

  31  0.629  0.889  0.150- 162 1.76 157 1.78 158 1.80 163 1.80 212 2.95 211 3.01 215 3.07 200 3.07

  32  0.879  0.778  0.316-  89 1.76 167 1.78 160 1.79 164 1.80 193 2.95 214 3.01 212 3.06 187 3.07

  33  0.629  0.888  0.483- 170 1.76 165 1.78 166 1.80 171 1.80 214 2.95 213 3.02 202 3.07 211 3.07

  34  0.879  0.778  0.650-  97 1.76 175 1.78 168 1.79 172 1.80 195 2.95 216 3.01 214 3.06 189 3.07

  35  0.629  0.889  0.816- 178 1.76 173 1.78 174 1.80 179 1.80 216 2.95 215 3.02 213 3.07 204 3.07

  36  0.879  0.778  0.983- 105 1.76 159 1.78 176 1.79 180 1.80 197 2.95 212 3.01 216 3.07 191 3.07

  37  0.112  0.238  0.268- 181 1.63   1 1.78
  38  0.140  0.113  0.118- 182 1.63   1 1.79
  39  0.362  0.095  0.102- 182 1.64   6 1.78
  40  0.391  0.220  0.285- 199 1.63   2 1.80
  41  0.985  0.038  0.288- 193 1.63  20 1.76
  42  0.234  0.295  0.121- 188 1.63   1 1.76
  43  0.011  0.261  0.092- 185 1.61   1 1.79
  44  0.260  0.072  0.259- 182 1.62   2 1.80
  45  0.112  0.237  0.602- 183 1.63   3 1.78
  46  0.140  0.113  0.452- 184 1.63   3 1.79
  47  0.362  0.095  0.435- 184 1.63   2 1.78
  48  0.391  0.220  0.619- 201 1.63   4 1.80
  49  0.985  0.038  0.621- 195 1.63  22 1.76
  50  0.234  0.295  0.454- 190 1.63   3 1.76
  51  0.010  0.261  0.425- 181 1.62   3 1.80
  52  0.260  0.073  0.592- 184 1.61   4 1.80
  53  0.112  0.238  0.935- 185 1.63   5 1.78
  54  0.140  0.113  0.785- 186 1.63   5 1.79
  55  0.362  0.095  0.769- 186 1.63   4 1.78
  56  0.391  0.220  0.952- 203 1.63   6 1.79
  57  0.985  0.038  0.954- 197 1.63  24 1.76
  58  0.234  0.295  0.787- 192 1.63   5 1.76
  59  0.010  0.262  0.759- 183 1.61   5 1.80
  60  0.260  0.072  0.925- 186 1.62   6 1.80
  61  0.113  0.573  0.268- 187 1.63   7 1.78
  62  0.141  0.447  0.118- 188 1.63   7 1.80
  63  0.363  0.427  0.102- 188 1.63  12 1.78
  64  0.391  0.553  0.285- 205 1.63   8 1.80
  65  0.986  0.372  0.287- 181 1.63  26 1.76
  66  0.236  0.629  0.121- 194 1.63   7 1.76
  67  0.011  0.595  0.092- 191 1.61   7 1.80
  68  0.260  0.405  0.259- 188 1.62   8 1.81
  69  0.113  0.573  0.602- 189 1.63   9 1.78
  70  0.141  0.447  0.452- 190 1.63   9 1.80
  71  0.362  0.427  0.435- 190 1.63   8 1.78
  72  0.391  0.553  0.618- 207 1.63  10 1.80
  73  0.986  0.371  0.621- 183 1.63  28 1.76
  74  0.236  0.629  0.454- 196 1.63   9 1.76
  75  0.011  0.596  0.425- 187 1.61   9 1.80
  76  0.261  0.405  0.592- 190 1.61  10 1.80
  77  0.112  0.573  0.935- 191 1.63  11 1.78
  78  0.141  0.447  0.785- 192 1.63  11 1.80
  79  0.363  0.427  0.768- 192 1.63  10 1.78
  80  0.391  0.553  0.952- 209 1.63  12 1.80
  81  0.986  0.371  0.954- 185 1.63  30 1.76
  82  0.236  0.628  0.787- 198 1.63  11 1.76
  83  0.010  0.595  0.759- 189 1.62  11 1.81
  84  0.261  0.404  0.925- 192 1.61  12 1.80
  85  0.112  0.905  0.269- 193 1.63  13 1.78
  86  0.141  0.780  0.119- 194 1.63  13 1.80
  87  0.362  0.763  0.102- 194 1.63  18 1.78
  88  0.390  0.887  0.285- 211 1.63  14 1.79
  89  0.984  0.705  0.287- 187 1.63  32 1.76
  90  0.235  0.962  0.121- 182 1.63  13 1.76
  91  0.010  0.927  0.092- 197 1.61  13 1.80
  92  0.260  0.738  0.259- 194 1.61  14 1.80
  93  0.112  0.905  0.602- 195 1.64  15 1.78
  94  0.141  0.780  0.452- 196 1.63  15 1.80
  95  0.362  0.762  0.435- 196 1.63  14 1.78
  96  0.390  0.887  0.618- 213 1.63  16 1.79
  97  0.984  0.705  0.621- 189 1.63  34 1.76
  98  0.235  0.962  0.454- 184 1.63  15 1.76
  99  0.010  0.928  0.425- 193 1.62  15 1.80
 100  0.261  0.739  0.592- 196 1.61  16 1.79
 101  0.112  0.905  0.935- 197 1.63  17 1.78
 102  0.141  0.780  0.785- 198 1.63  17 1.80
 103  0.362  0.762  0.768- 198 1.63  16 1.78
 104  0.390  0.887  0.952- 215 1.63  18 1.79
 105  0.984  0.705  0.954- 191 1.63  36 1.76
 106  0.235  0.962  0.788- 186 1.63  17 1.76
 107  0.010  0.928  0.759- 195 1.62  17 1.80
 108  0.260  0.739  0.925- 198 1.62  18 1.80
 109  0.612  0.238  0.268- 199 1.63  19 1.78
 110  0.640  0.113  0.118- 200 1.63  19 1.79
 111  0.862  0.095  0.102- 200 1.64  24 1.78
 112  0.891  0.220  0.285- 181 1.63  20 1.80
 113  0.485  0.038  0.288- 211 1.63   2 1.76
 114  0.734  0.295  0.121- 206 1.63  19 1.76
 115  0.511  0.261  0.092- 203 1.61  19 1.80
 116  0.760  0.072  0.259- 200 1.62  20 1.80
 117  0.612  0.237  0.602- 201 1.63  21 1.78
 118  0.640  0.113  0.452- 202 1.63  21 1.79
 119  0.862  0.095  0.435- 202 1.63  20 1.78
 120  0.891  0.220  0.619- 183 1.63  22 1.80
 121  0.485  0.038  0.621- 213 1.63   4 1.76
 122  0.734  0.295  0.454- 208 1.63  21 1.76
 123  0.510  0.261  0.425- 199 1.62  21 1.80
 124  0.760  0.073  0.592- 202 1.61  22 1.80
 125  0.612  0.238  0.935- 203 1.63  23 1.78
 126  0.640  0.113  0.785- 204 1.63  23 1.79
 127  0.862  0.095  0.769- 204 1.63  22 1.78
 128  0.891  0.220  0.952- 185 1.63  24 1.79
 129  0.485  0.038  0.954- 215 1.63   6 1.76
 130  0.734  0.295  0.787- 210 1.63  23 1.76
 131  0.510  0.262  0.759- 201 1.62  23 1.80
 132  0.760  0.072  0.925- 204 1.62  24 1.80
 133  0.613  0.573  0.268- 205 1.63  25 1.78
 134  0.641  0.447  0.118- 206 1.63  25 1.80
 135  0.863  0.427  0.102- 206 1.63  30 1.78
 136  0.891  0.553  0.285- 187 1.63  26 1.80
 137  0.486  0.372  0.287- 199 1.63   8 1.76
 138  0.736  0.629  0.121- 212 1.63  25 1.76
 139  0.511  0.595  0.092- 209 1.61  25 1.80
 140  0.760  0.405  0.259- 206 1.62  26 1.81
 141  0.613  0.573  0.602- 207 1.63  27 1.78
 142  0.641  0.447  0.452- 208 1.63  27 1.80
 143  0.862  0.427  0.435- 208 1.63  26 1.78
 144  0.891  0.553  0.618- 189 1.63  28 1.80
 145  0.486  0.371  0.621- 201 1.63  10 1.76
 146  0.736  0.629  0.454- 214 1.63  27 1.76
 147  0.511  0.596  0.425- 205 1.61  27 1.80
 148  0.761  0.405  0.592- 208 1.61  28 1.80
 149  0.612  0.573  0.935- 209 1.63  29 1.78
 150  0.641  0.447  0.785- 210 1.63  29 1.80
 151  0.863  0.427  0.768- 210 1.63  28 1.78
 152  0.891  0.553  0.952- 191 1.63  30 1.80
 153  0.486  0.371  0.954- 203 1.63  12 1.76
 154  0.736  0.628  0.787- 216 1.63  29 1.76
 155  0.510  0.595  0.759- 207 1.62  29 1.81
 156  0.761  0.404  0.925- 210 1.61  30 1.80
 157  0.612  0.905  0.269- 211 1.63  31 1.78
 158  0.641  0.780  0.118- 212 1.63  31 1.80
 159  0.862  0.763  0.102- 212 1.63  36 1.78
 160  0.890  0.887  0.285- 193 1.63  32 1.79
 161  0.484  0.705  0.287- 205 1.63  14 1.76
 162  0.735  0.962  0.121- 200 1.63  31 1.76
 163  0.510  0.927  0.092- 215 1.61  31 1.80
 164  0.760  0.738  0.259- 212 1.61  32 1.80
 165  0.612  0.905  0.602- 213 1.64  33 1.78
 166  0.641  0.780  0.452- 214 1.63  33 1.80
 167  0.862  0.762  0.435- 214 1.63  32 1.78
 168  0.890  0.887  0.618- 195 1.63  34 1.79
 169  0.484  0.705  0.621- 207 1.63  16 1.76
 170  0.735  0.962  0.454- 202 1.63  33 1.76
 171  0.510  0.928  0.425- 211 1.62  33 1.80
 172  0.761  0.739  0.592- 214 1.61  34 1.80
 173  0.612  0.905  0.935- 215 1.63  35 1.78
 174  0.641  0.780  0.785- 216 1.63  35 1.80
 175  0.862  0.762  0.768- 216 1.63  34 1.78
 176  0.890  0.887  0.952- 197 1.63  36 1.79
 177  0.484  0.705  0.954- 209 1.63  18 1.76
 178  0.735  0.962  0.788- 204 1.63  35 1.76
 179  0.510  0.928  0.759- 213 1.62  35 1.80
 180  0.760  0.739  0.925- 216 1.62  36 1.80
 181  0.998  0.274  0.318-  51 1.62 112 1.63  37 1.63  65 1.63  20 2.95   1 3.01   3 3.07  26 3.07

 182  0.247  0.060  0.151-  44 1.62  38 1.63  90 1.63  39 1.64   1 2.95   6 3.02   2 3.07  13 3.07

 183  0.998  0.274  0.651-  59 1.61 120 1.63  45 1.63  73 1.63  22 2.95   3 3.01   5 3.06  28 3.07

 184  0.247  0.060  0.484-  52 1.61  46 1.63  98 1.63  47 1.63   3 2.95   2 3.02   4 3.07  15 3.07

 185  0.998  0.274  0.984-  43 1.61 128 1.63  81 1.63  53 1.63  24 2.95   5 3.01   1 3.06  30 3.07

 186  0.248  0.060  0.818-  60 1.62  54 1.63 106 1.63  55 1.63   5 2.95   4 3.01   6 3.07  17 3.07

 187  0.998  0.608  0.318-  75 1.61 136 1.63  61 1.63  89 1.63  26 2.96   7 3.01  32 3.07   9 3.07

 188  0.248  0.393  0.151-  68 1.62  62 1.63  42 1.63  63 1.63   7 2.96  12 3.02   8 3.07   1 3.07

 189  0.998  0.607  0.651-  83 1.62 144 1.63  97 1.63  69 1.63  28 2.96   9 3.02  11 3.07  34 3.07

 190  0.247  0.392  0.485-  76 1.61  70 1.63  50 1.63  71 1.63   9 2.96   8 3.02  10 3.07   3 3.07

 191  0.997  0.608  0.985-  67 1.61 152 1.63 105 1.63  77 1.63  30 2.96  11 3.02   7 3.07  36 3.07

 192  0.248  0.393  0.818-  84 1.61  78 1.63  79 1.63  58 1.63  11 2.96  10 3.01   5 3.07  12 3.07

 193  0.998  0.940  0.318-  99 1.62 160 1.63  41 1.63  85 1.63  32 2.95  13 3.01  15 3.07  20 3.07

 194  0.248  0.726  0.151-  92 1.61  86 1.63  87 1.63  66 1.63  13 2.95  18 3.01  14 3.06   7 3.07

 195  0.997  0.940  0.651- 107 1.62 168 1.63  49 1.63  93 1.64  34 2.95  15 3.02  17 3.07  22 3.07

 196  0.248  0.726  0.484- 100 1.61  94 1.63  74 1.63  95 1.63  15 2.95  14 3.01  16 3.06   9 3.07

 197  0.997  0.940  0.984-  91 1.61 176 1.63  57 1.63 101 1.63  36 2.95  17 3.02  13 3.07  24 3.07

 198  0.248  0.726  0.818- 108 1.62 102 1.63 103 1.63  82 1.63  17 2.95  16 3.01  18 3.07  11 3.07

 199  0.498  0.274  0.318- 123 1.62  40 1.63 109 1.63 137 1.63   2 2.95  19 3.01  21 3.07   8 3.07

 200  0.747  0.060  0.151- 116 1.62 110 1.63 162 1.63 111 1.64  19 2.95  24 3.02  20 3.07  31 3.07

 201  0.498  0.274  0.651- 131 1.62  48 1.63 117 1.63 145 1.63   4 2.95  21 3.01  23 3.06  10 3.07

 202  0.747  0.060  0.484- 124 1.61 118 1.63 170 1.63 119 1.63  21 2.95  20 3.02  22 3.07  33 3.07

 203  0.498  0.274  0.984- 115 1.61  56 1.63 153 1.63 125 1.63   6 2.95  23 3.01  19 3.06  12 3.07

 204  0.748  0.060  0.818- 132 1.62 126 1.63 178 1.63 127 1.63  23 2.95  22 3.01  24 3.07  35 3.07

 205  0.498  0.607  0.318- 147 1.61  64 1.63 161 1.63 133 1.63   8 2.96  25 3.01  14 3.07  27 3.07

 206  0.748  0.393  0.151- 140 1.62 134 1.63 114 1.63 135 1.63  25 2.96  30 3.02  26 3.07  19 3.07

 207  0.498  0.607  0.651- 155 1.62  72 1.63 169 1.63 141 1.63  10 2.96  27 3.02  29 3.07  16 3.07

 208  0.747  0.392  0.485- 148 1.61 142 1.63 122 1.63 143 1.63  27 2.96  26 3.02  28 3.07  21 3.07

 209  0.497  0.608  0.985- 139 1.61  80 1.63 177 1.63 149 1.63  12 2.96  29 3.02  25 3.07  18 3.07

 210  0.748  0.393  0.818- 156 1.61 150 1.63 151 1.63 130 1.63  29 2.96  28 3.01  23 3.07  30 3.07

 211  0.498  0.940  0.318- 171 1.62  88 1.63 113 1.63 157 1.63  14 2.95  31 3.01   2 3.07  33 3.07

 212  0.748  0.726  0.151- 164 1.61 158 1.63 159 1.63 138 1.63  31 2.95  36 3.01  32 3.06  25 3.07

 213  0.497  0.940  0.651- 179 1.62  96 1.63 121 1.63 165 1.64  16 2.95  33 3.02  35 3.07   4 3.07

 214  0.748  0.726  0.484- 172 1.61 166 1.63 146 1.63 167 1.63  33 2.95  32 3.01  34 3.06  27 3.07

 215  0.497  0.940  0.984- 163 1.61 104 1.63 129 1.63 173 1.63  18 2.95  35 3.02  31 3.07   6 3.07

 216  0.748  0.726  0.818- 180 1.62 174 1.63 175 1.63 154 1.63  35 2.95  34 3.01  36 3.07  29 3.07



IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    2822.8083

  direct lattice vectors                    reciprocal lattice vectors
    11.974187799 -0.000010928  0.218021380     0.083538713  0.000000077 -0.001413809
    -0.000015277 15.940887543 -0.000037702     0.000000055  0.062731764  0.000000147
     0.250356996 -0.000034893 14.793013805    -0.001231205  0.000000159  0.067620314

  length of vectors
    11.976172459 15.940887543 14.795132174     0.083550676  0.062731764  0.067631522

  position of ions in fractional coordinates (direct lattice)
     0.128902302  0.221850698  0.149567645
     0.379424562  0.111468612  0.316369394
     0.128955894  0.221538128  0.483024516
     0.379151632  0.111432265  0.649785223
     0.129241171  0.221741847  0.816220684
     0.379477510  0.111534849  0.983106610
     0.129776702  0.555740706  0.149561941
     0.379759717  0.444285441  0.316416119
     0.129806332  0.555820484  0.482971077
     0.379769102  0.444267290  0.649563236
     0.129764299  0.555713165  0.816415197
     0.379808566  0.444184378  0.982960534
     0.129151124  0.888559100  0.149755425
     0.379231558  0.778245174  0.316209552
     0.129485887  0.888461186  0.483106373
     0.378910338  0.778159890  0.649588541
     0.129438811  0.888524869  0.816372564
     0.378938023  0.778464567  0.983028868
     0.628910608  0.221848569  0.149572327
     0.879434560  0.111466628  0.316372521
     0.628941037  0.221545553  0.483033404
     0.879153241  0.111437118  0.649773290
     0.629246662  0.221743341  0.816224945
     0.879492946  0.111543478  0.983102748
     0.629780790  0.555740276  0.149559391
     0.879781321  0.444285064  0.316408818
     0.629814391  0.555822367  0.482964875
     0.879795091  0.444271108  0.649566482
     0.629770462  0.555709540  0.816415779
     0.879819209  0.444183476  0.982954715
     0.629157946  0.888557106  0.149762102
     0.879230705  0.778246132  0.316209313
     0.629490071  0.888463288  0.483115647
     0.878922206  0.778157341  0.649580139
     0.629431339  0.888524742  0.816370599
     0.878953630  0.778466340  0.983024969
     0.112363961  0.237627261  0.268425092
     0.140246967  0.113330597  0.118448508
     0.362073233  0.095284716  0.101901497
     0.390897144  0.220183387  0.284906252
     0.985315723  0.038385301  0.287543981
     0.234341502  0.294814576  0.120702710
     0.010682250  0.261453038  0.091684511
     0.259964039  0.072379510  0.258691622
     0.111881521  0.237448425  0.601721237
     0.140414639  0.113240681  0.451855408
     0.361971652  0.095085313  0.435144530
     0.390620424  0.220121287  0.618505717
     0.984797910  0.038255579  0.620971115
     0.233939919  0.294676726  0.454281261
     0.010435697  0.261472717  0.425319722
     0.260209624  0.072508251  0.591728000
     0.111938461  0.237703341  0.934780687
     0.140417360  0.113294219  0.784885115
     0.362293356  0.095204187  0.768622751
     0.390911749  0.220089384  0.951936855
     0.984973240  0.038421997  0.954487609
     0.234427669  0.294678973  0.787135284
     0.010210260  0.261510518  0.758846753
     0.260212368  0.072444768  0.925214430
     0.112643234  0.572624311  0.268291641
     0.141150080  0.447057967  0.118438726
     0.362636352  0.427466077  0.101724947
     0.391430188  0.552913264  0.285089967
     0.985782640  0.371586870  0.287238341
     0.235565362  0.628590024  0.120572572
     0.010508353  0.595409807  0.091952515
     0.260354608  0.404564749  0.258765194
     0.112636712  0.572552320  0.601726141
     0.141171169  0.447163337  0.451993809
     0.362422042  0.427194200  0.435068054
     0.391159104  0.552950782  0.618441050
     0.985558363  0.371396299  0.620577480
     0.235528178  0.628598765  0.454088439
     0.010719112  0.595510886  0.425132986
     0.260512524  0.404615135  0.591940234
     0.112426708  0.572797948  0.935060774
     0.141436413  0.447087882  0.785093394
     0.362639553  0.427412927  0.768300010
     0.391145075  0.552835664  0.951979235
     0.985530512  0.371384939  0.954101528
     0.235777801  0.628405574  0.787248883
     0.010333929  0.595412460  0.758759996
     0.260706253  0.404474728  0.925129067
     0.112320223  0.904758516  0.268608361
     0.140620568  0.779879500  0.118504840
     0.361893282  0.762544372  0.101721356
     0.390378493  0.886727259  0.284874519
     0.984433580  0.705305763  0.287144726
     0.234778522  0.961753012  0.120976299
     0.010205873  0.927495159  0.091730456
     0.260174244  0.738485704  0.258835217
     0.112064432  0.904709368  0.601946553
     0.140899889  0.779873175  0.451920324
     0.361944411  0.762307575  0.434814868
     0.390257851  0.886642731  0.618472465
     0.984336357  0.705188795  0.620708074
     0.235006107  0.961604054  0.454477656
     0.010160090  0.927568445  0.425219816
     0.260711310  0.738551270  0.591710523
     0.111966120  0.904898580  0.935150347
     0.140901457  0.779812406  0.784910904
     0.362367521  0.762365691  0.768403848
     0.390430433  0.886765473  0.951858175
     0.983943616  0.705339756  0.954261073
     0.235315747  0.961610029  0.787561117
     0.009968530  0.927648043  0.758698052
     0.260403111  0.738523838  0.925309037
     0.612365609  0.237622021  0.268435125
     0.640231865  0.113320105  0.118441823
     0.862077699  0.095281061  0.101900270
     0.890900154  0.220193351  0.284906338
     0.485310918  0.038391350  0.287546015
     0.734351513  0.294808691  0.120698926
     0.510663383  0.261455071  0.091681707
     0.759952604  0.072377722  0.258696730
     0.611869109  0.237454028  0.601721759
     0.640432338  0.113255293  0.451858284
     0.861976910  0.095080439  0.435147494
     0.890638528  0.220126104  0.618502267
     0.484803427  0.038238215  0.620976860
     0.733928874  0.294650952  0.454278784
     0.510450478  0.261473536  0.425317516
     0.760215099  0.072504151  0.591725051
     0.611947634  0.237698112  0.934787890
     0.640400181  0.113299341  0.784880955
     0.862295543  0.095212864  0.768618931
     0.890915015  0.220093074  0.951938768
     0.484982391  0.038426577  0.954488523
     0.734428329  0.294679157  0.787136197
     0.510189587  0.261516002  0.758857539
     0.760195195  0.072450305  0.925221061
     0.612647768  0.572623916  0.268288541
     0.641135149  0.447072301  0.118439253
     0.862654165  0.427458365  0.101728397
     0.891437626  0.552928287  0.285086270
     0.485782624  0.371592702  0.287235242
     0.735547696  0.628589701  0.120571046
     0.510504446  0.595408059  0.091953713
     0.760335356  0.404558974  0.258770417
     0.612637331  0.572543478  0.601735650
     0.641155476  0.447158322  0.451986844
     0.862425889  0.427198719  0.435082801
     0.891165051  0.552946166  0.618447274
     0.485567443  0.371391936  0.620573763
     0.735535725  0.628609294  0.454097829
     0.510700219  0.595507254  0.425128863
     0.760521135  0.404614167  0.591938102
     0.612422822  0.572799326  0.935057818
     0.641434504  0.447099695  0.785099803
     0.862645021  0.427409003  0.768298322
     0.891150959  0.552835755  0.951977591
     0.485533340  0.371394674  0.954099439
     0.735766577  0.628391120  0.787244894
     0.510335573  0.595409898  0.758757971
     0.760691313  0.404468925  0.925130888
     0.612304312  0.904754542  0.268625259
     0.640625358  0.779869593  0.118498445
     0.861888822  0.762544346  0.101725865
     0.890377533  0.886710165  0.284874509
     0.484446895  0.705298515  0.287141808
     0.734787048  0.961750885  0.120973858
     0.510194679  0.927498422  0.091731702
     0.760191215  0.738485958  0.258842244
     0.612059907  0.904711968  0.601939456
     0.640903269  0.779881341  0.451933340
     0.861936440  0.762303378  0.434805726
     0.890242224  0.886664316  0.618459499
     0.484312958  0.705210906  0.620710193
     0.734997623  0.961596366  0.454481465
     0.510171382  0.927561521  0.425217601
     0.760683881  0.738548550  0.591696895
     0.611972113  0.904894458  0.935154321
     0.640903326  0.779818153  0.784906924
     0.862374316  0.762370391  0.768424839
     0.890429900  0.886770441  0.951855604
     0.483942277  0.705348723  0.954260662
     0.735318981  0.961605978  0.787550923
     0.509968761  0.927648538  0.758686865
     0.760409298  0.738528397  0.925306820
     0.998148235  0.273597023  0.317705950
     0.247317136  0.059620409  0.151239343
     0.997856049  0.273521436  0.651273854
     0.247418027  0.059508364  0.484424762
     0.998099255  0.273672571  0.984292267
     0.247555996  0.059588633  0.817745097
     0.997770542  0.607500610  0.317643248
     0.247653747  0.392605180  0.151189080
     0.997646958  0.607401227  0.651189636
     0.247406299  0.392481558  0.484598204
     0.997431705  0.607509079  0.984586065
     0.247780117  0.392512179  0.817640329
     0.997551092  0.940408345  0.317753181
     0.247847994  0.726475796  0.151272999
     0.997299077  0.940384668  0.651240822
     0.248086170  0.726319579  0.484303127
     0.997428010  0.940495554  0.984425178
     0.248172152  0.726403861  0.817689077
     0.498143917  0.273605171  0.317704557
     0.747311623  0.059618381  0.151235272
     0.497845160  0.273515871  0.651277097
     0.747414434  0.059510805  0.484416103
     0.498096528  0.273670394  0.984278140
     0.747546262  0.059594434  0.817743986
     0.497753441  0.607496326  0.317647334
     0.747644344  0.392605299  0.151190888
     0.497642080  0.607408252  0.651175492
     0.747406552  0.392479770  0.484595836
     0.497428595  0.607505909  0.984592048
     0.747769260  0.392516119  0.817645971
     0.497547464  0.940412801  0.317746508
     0.747845480  0.726471513  0.151272356
     0.497287980  0.940384232  0.651237949
     0.748088108  0.726313280  0.484298675
     0.497429485  0.940492862  0.984413897
     0.748159058  0.726414755  0.817677244

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216

----------------------------------------------------------------------------------------



 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083538713  0.000000077 -0.001413809     1.000000000 -0.000000000  0.000000000
     0.000000055  0.062731764  0.000000147    -0.000000000  1.000000000 -0.000000000
    -0.001231205  0.000000159  0.067620314     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083550676  0.062731764  0.067631522

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    896
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 345600
   max r-space proj   IRMAX =   1810   max aug-charges    IRDMAX=  35085
   dimension x,y,z NGX =    60 NGY =   80 NGZ =   72
   dimension x,y,z NGXF=   120 NGYF=  160 NGZF=  144
   support grid    NGXF=   240 NGYF=  320 NGZF=  288
   ions per type =              36 144  36
   NGX,Y,Z   is equivalent  to a cutoff of   8.33,  8.34,  8.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.66, 16.69, 16.18 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Fe  O Si                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  19.53 26.00 24.13*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    400    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    400    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.328E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85 16.00 28.09
  Ionic Valenz
   ZVAL   =   8.00  6.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =    1296.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.28E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.07        88.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.262940  2.386610 21.701528  1.595017
  Thomas-Fermi vector in A             =   2.396322

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          248
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     2822.81
      direct lattice vectors                 reciprocal lattice vectors
    11.974187799 -0.000010928  0.218021380     0.083538713  0.000000077 -0.001413809
    -0.000015277 15.940887543 -0.000037702     0.000000055  0.062731764  0.000000147
     0.250356996 -0.000034893 14.793013805    -0.001231205  0.000000159  0.067620314

  length of vectors
    11.976172459 15.940887543 14.795132174     0.083550676  0.062731764  0.067631522



 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.12890230  0.22185070  0.14956764
   0.37942456  0.11146861  0.31636939
   0.12895589  0.22153813  0.48302452
   0.37915163  0.11143227  0.64978522
   0.12924117  0.22174185  0.81622068
   0.37947751  0.11153485  0.98310661
   0.12977670  0.55574071  0.14956194
   0.37975972  0.44428544  0.31641612
   0.12980633  0.55582048  0.48297108
   0.37976910  0.44426729  0.64956324
   0.12976430  0.55571317  0.81641520
   0.37980857  0.44418438  0.98296053
   0.12915112  0.88855910  0.14975543
   0.37923156  0.77824517  0.31620955
   0.12948589  0.88846119  0.48310637
   0.37891034  0.77815989  0.64958854
   0.12943881  0.88852487  0.81637256
   0.37893802  0.77846457  0.98302887
   0.62891061  0.22184857  0.14957233
   0.87943456  0.11146663  0.31637252
   0.62894104  0.22154555  0.48303340
   0.87915324  0.11143712  0.64977329
   0.62924666  0.22174334  0.81622495
   0.87949295  0.11154348  0.98310275
   0.62978079  0.55574028  0.14955939
   0.87978132  0.44428506  0.31640882
   0.62981439  0.55582237  0.48296487
   0.87979509  0.44427111  0.64956648
   0.62977046  0.55570954  0.81641578
   0.87981921  0.44418348  0.98295471
   0.62915795  0.88855711  0.14976210
   0.87923071  0.77824613  0.31620931
   0.62949007  0.88846329  0.48311565
   0.87892221  0.77815734  0.64958014
   0.62943134  0.88852474  0.81637060
   0.87895363  0.77846634  0.98302497
   0.11236396  0.23762726  0.26842509
   0.14024697  0.11333060  0.11844851
   0.36207323  0.09528472  0.10190150
   0.39089714  0.22018339  0.28490625
   0.98531572  0.03838530  0.28754398
   0.23434150  0.29481458  0.12070271
   0.01068225  0.26145304  0.09168451
   0.25996404  0.07237951  0.25869162
   0.11188152  0.23744843  0.60172124
   0.14041464  0.11324068  0.45185541
   0.36197165  0.09508531  0.43514453
   0.39062042  0.22012129  0.61850572
   0.98479791  0.03825558  0.62097111
   0.23393992  0.29467673  0.45428126
   0.01043570  0.26147272  0.42531972
   0.26020962  0.07250825  0.59172800
   0.11193846  0.23770334  0.93478069
   0.14041736  0.11329422  0.78488512
   0.36229336  0.09520419  0.76862275
   0.39091175  0.22008938  0.95193685
   0.98497324  0.03842200  0.95448761
   0.23442767  0.29467897  0.78713528
   0.01021026  0.26151052  0.75884675
   0.26021237  0.07244477  0.92521443
   0.11264323  0.57262431  0.26829164
   0.14115008  0.44705797  0.11843873
   0.36263635  0.42746608  0.10172495
   0.39143019  0.55291326  0.28508997
   0.98578264  0.37158687  0.28723834
   0.23556536  0.62859002  0.12057257
   0.01050835  0.59540981  0.09195252
   0.26035461  0.40456475  0.25876519
   0.11263671  0.57255232  0.60172614
   0.14117117  0.44716334  0.45199381
   0.36242204  0.42719420  0.43506805
   0.39115910  0.55295078  0.61844105
   0.98555836  0.37139630  0.62057748
   0.23552818  0.62859876  0.45408844
   0.01071911  0.59551089  0.42513299
   0.26051252  0.40461514  0.59194023
   0.11242671  0.57279795  0.93506077
   0.14143641  0.44708788  0.78509339
   0.36263955  0.42741293  0.76830001
   0.39114507  0.55283566  0.95197923
   0.98553051  0.37138494  0.95410153
   0.23577780  0.62840557  0.78724888
   0.01033393  0.59541246  0.75876000
   0.26070625  0.40447473  0.92512907
   0.11232022  0.90475852  0.26860836
   0.14062057  0.77987950  0.11850484
   0.36189328  0.76254437  0.10172136
   0.39037849  0.88672726  0.28487452
   0.98443358  0.70530576  0.28714473
   0.23477852  0.96175301  0.12097630
   0.01020587  0.92749516  0.09173046
   0.26017424  0.73848570  0.25883522
   0.11206443  0.90470937  0.60194655
   0.14089989  0.77987317  0.45192032
   0.36194441  0.76230757  0.43481487
   0.39025785  0.88664273  0.61847247
   0.98433636  0.70518879  0.62070807
   0.23500611  0.96160405  0.45447766
   0.01016009  0.92756844  0.42521982
   0.26071131  0.73855127  0.59171052
   0.11196612  0.90489858  0.93515035
   0.14090146  0.77981241  0.78491090
   0.36236752  0.76236569  0.76840385
   0.39043043  0.88676547  0.95185817
   0.98394362  0.70533976  0.95426107
   0.23531575  0.96161003  0.78756112
   0.00996853  0.92764804  0.75869805
   0.26040311  0.73852384  0.92530904
   0.61236561  0.23762202  0.26843513
   0.64023186  0.11332011  0.11844182
   0.86207770  0.09528106  0.10190027
   0.89090015  0.22019335  0.28490634
   0.48531092  0.03839135  0.28754601
   0.73435151  0.29480869  0.12069893
   0.51066338  0.26145507  0.09168171
   0.75995260  0.07237772  0.25869673
   0.61186911  0.23745403  0.60172176
   0.64043234  0.11325529  0.45185828
   0.86197691  0.09508044  0.43514749
   0.89063853  0.22012610  0.61850227
   0.48480343  0.03823822  0.62097686
   0.73392887  0.29465095  0.45427878
   0.51045048  0.26147354  0.42531752
   0.76021510  0.07250415  0.59172505
   0.61194763  0.23769811  0.93478789
   0.64040018  0.11329934  0.78488095
   0.86229554  0.09521286  0.76861893
   0.89091502  0.22009307  0.95193877
   0.48498239  0.03842658  0.95448852
   0.73442833  0.29467916  0.78713620
   0.51018959  0.26151600  0.75885754
   0.76019519  0.07245030  0.92522106
   0.61264777  0.57262392  0.26828854
   0.64113515  0.44707230  0.11843925
   0.86265417  0.42745836  0.10172840
   0.89143763  0.55292829  0.28508627
   0.48578262  0.37159270  0.28723524
   0.73554770  0.62858970  0.12057105
   0.51050445  0.59540806  0.09195371
   0.76033536  0.40455897  0.25877042
   0.61263733  0.57254348  0.60173565
   0.64115548  0.44715832  0.45198684
   0.86242589  0.42719872  0.43508280
   0.89116505  0.55294617  0.61844727
   0.48556744  0.37139194  0.62057376
   0.73553573  0.62860929  0.45409783
   0.51070022  0.59550725  0.42512886
   0.76052114  0.40461417  0.59193810
   0.61242282  0.57279933  0.93505782
   0.64143450  0.44709970  0.78509980
   0.86264502  0.42740900  0.76829832
   0.89115096  0.55283575  0.95197759
   0.48553334  0.37139467  0.95409944
   0.73576658  0.62839112  0.78724489
   0.51033557  0.59540990  0.75875797
   0.76069131  0.40446893  0.92513089
   0.61230431  0.90475454  0.26862526
   0.64062536  0.77986959  0.11849845
   0.86188882  0.76254435  0.10172586
   0.89037753  0.88671016  0.28487451
   0.48444690  0.70529852  0.28714181
   0.73478705  0.96175089  0.12097386
   0.51019468  0.92749842  0.09173170
   0.76019122  0.73848596  0.25884224
   0.61205991  0.90471197  0.60193946
   0.64090327  0.77988134  0.45193334
   0.86193644  0.76230338  0.43480573
   0.89024222  0.88666432  0.61845950
   0.48431296  0.70521091  0.62071019
   0.73499762  0.96159637  0.45448147
   0.51017138  0.92756152  0.42521760
   0.76068388  0.73854855  0.59169689
   0.61197211  0.90489446  0.93515432
   0.64090333  0.77981815  0.78490692
   0.86237432  0.76237039  0.76842484
   0.89042990  0.88677044  0.95185560
   0.48394228  0.70534872  0.95426066
   0.73531898  0.96160598  0.78755092
   0.50996876  0.92764854  0.75868686
   0.76040930  0.73852840  0.92530682
   0.99814824  0.27359702  0.31770595
   0.24731714  0.05962041  0.15123934
   0.99785605  0.27352144  0.65127385
   0.24741803  0.05950836  0.48442476
   0.99809925  0.27367257  0.98429227
   0.24755600  0.05958863  0.81774510
   0.99777054  0.60750061  0.31764325
   0.24765375  0.39260518  0.15118908
   0.99764696  0.60740123  0.65118964
   0.24740630  0.39248156  0.48459820
   0.99743170  0.60750908  0.98458607
   0.24778012  0.39251218  0.81764033
   0.99755109  0.94040834  0.31775318
   0.24784799  0.72647580  0.15127300
   0.99729908  0.94038467  0.65124082
   0.24808617  0.72631958  0.48430313
   0.99742801  0.94049555  0.98442518
   0.24817215  0.72640386  0.81768908
   0.49814392  0.27360517  0.31770456
   0.74731162  0.05961838  0.15123527
   0.49784516  0.27351587  0.65127710
   0.74741443  0.05951080  0.48441610
   0.49809653  0.27367039  0.98427814
   0.74754626  0.05959443  0.81774399
   0.49775344  0.60749633  0.31764733
   0.74764434  0.39260530  0.15119089
   0.49764208  0.60740825  0.65117549
   0.74740655  0.39247977  0.48459584
   0.49742859  0.60750591  0.98459205
   0.74776926  0.39251612  0.81764597
   0.49754746  0.94041280  0.31774651
   0.74784548  0.72647151  0.15127236
   0.49728798  0.94038423  0.65123795
   0.74808811  0.72631328  0.48429867
   0.49742949  0.94049286  0.98441390
   0.74815906  0.72641475  0.81767724

 position of ions in cartesian coordinates  (Angst):
   1.58094229  3.53649040  2.24065133
   4.62250455  1.77689343  4.76277527
   1.66506728  3.53149613  7.17349512
   4.70270942  1.77630239  9.69494074
   1.75190123  3.53473195 12.10253283
   4.79006088  1.77792603 14.62583965
   1.59140599  8.85899345  2.24074500
   4.62652437  7.08228906  4.76352700
   1.67523210  8.86025356  7.17287742
   4.71004246  7.08198809  9.69177895
   1.75820885  8.85853117 12.10551172
   4.79398336  7.08065477 14.62373840
   1.58395856 14.16441405  2.24345828
   4.62014328 12.40590363  4.76034351
   1.67142381 14.16284159  7.17479643
   4.69976069 12.40453249  9.69195348
   1.75429564 14.16384512 12.10479753
   4.78357131 12.40937767 14.62454686
   7.56813682  3.53645101  2.34973310
  10.60971895  1.77685633  4.87183440
   7.65198550  3.53160901  7.28263406
  10.68981960  1.77637429  9.80377525
   7.73906194  3.53475031 12.21160775
  10.77733865  1.77805812 14.73479658
   7.57854821  8.85898115  2.34971887
  10.61387513  7.08227758  4.87243439
   7.66242094  8.86027811  7.28179811
  10.69744837  7.08204349  9.80084333
   7.74537669  8.85846792 12.21453236
  10.78120324  7.08063493 14.73266531
   7.57113582 14.16437680  2.35256923
  10.60722691 12.40591343  4.86935049
   7.65857013 14.16286963  7.28394523
  10.68699460 12.40448640  9.80084245
   7.74129958 14.16383762 12.21377752
  10.77085112 12.40940048 14.73350327
   1.41266564  3.78797886  3.99530488
   1.70899620  1.80658463  1.78278298
   4.36104319  1.51891544  1.58636637
   4.75200072  3.50990440  4.29983775
  11.87034358  0.61187497  4.46846052
   2.83626341  4.69959923  1.83663719
   0.15086113  4.16779016  1.35860934
   3.17762238  1.15378175  3.88350373
   1.49033183  3.78511642  8.92565418
   1.79447470  1.80513965  6.71491242
   4.44325656  1.51572514  6.51601301
   4.83220618  3.50890283  9.23471891
  11.94761899  0.60979545  9.40073983
   2.91496852  4.69739015  6.77118176
   0.23143677  4.16809222  6.29402586
   3.26394104  1.15582239  8.81016900
   1.57439741  3.78916839 13.85261963
   1.87788359  1.80598148 11.64142606
   4.53059732  1.51760846 11.44923107
   4.91917138  3.50838263 14.16723385
  12.03321662  0.61243667 14.33449215
   3.00414125  4.69741435 11.69520226
   0.31223817  4.16868317 11.22784669
   3.34746456  1.15479877 13.74343897
   1.41597118  9.12812916  3.99337899
   1.71980269  7.12649511  1.78282259
   4.36773681  6.81418115  1.58386491
   4.75842440  8.81391394  4.30265912
  11.87585291  5.92340372  4.46402843
   2.85088046 10.02027610  1.83496631
   0.14884085  9.49135746  1.36252343
   3.18231247  6.44910929  3.88466471
   1.49937074  9.12696992  8.92587873
   1.80356307  7.12816315  6.71711213
   4.44862540  6.80983555  6.51496738
   4.83863517  8.81450038  9.23386720
  11.95662116  5.92035421  9.39507002
   2.93393325 10.02040380  6.76866302
   0.23477858  9.49295712  6.29131268
   3.26761608  6.44990087  8.81336210
   1.58030877  9.13087381 13.85685677
   1.89013296  7.12694871 11.64471673
   4.53465687  6.81331064 11.44451972
   4.92197080  8.81265366 14.16789910
  12.03978775  5.92016149 14.32888980
   3.02033134 10.01731255 11.69716450
   0.31369219  9.49137648 11.22657766
   3.35335199  6.44765102 13.74227134
   1.41217760 14.42264315  3.99798129
   1.71347370 12.43196573  1.78367263
   4.35883313 12.15562657  1.58363715
   4.74577217 14.13520532  4.29923012
  11.85967048 11.24317907  4.46233688
   2.84155469 15.33118983  1.84075454
   0.14515823 14.78509271  1.35916003
   3.18016519 11.77210569  3.88564864
   1.49256826 14.42184807  8.92900200
   1.80029123 12.43185327  6.71595338
   4.44283765 12.15184020  6.51110523
   4.82784616 14.13384622  9.23412285
  11.94201623 11.24130286  9.39672289
   2.92777423 15.32880365  6.77429434
   0.22810141 14.78624932  6.29246275
   3.26993378 11.77313924  8.80999472
   1.57481095 14.42485264 13.85806889
   1.88367653 12.43087294 11.64188796
   4.53142038 12.15275497 11.44598386
   4.91337813 14.13579121 14.16593986
  12.02082081 11.24369768 14.33089138
   3.01487169 15.32888728 11.70167008
   0.30929624 14.78750656 11.22556914
   3.34976206 11.77269032 13.74485495
   7.39978178  3.78788985  4.10446435
   7.69590759  1.80641193  1.89169148
  10.34819025  1.51885171  1.69535988
  10.73913068  3.51005777  4.40885037
   5.88319265  0.61197685  4.35947887
   8.82347624  4.69949995  1.94559410
   6.13772841  4.16781711  1.46757443
   9.16458063  1.15374780  3.99258748
   7.47727725  3.78520028  9.03466988
   7.78178124  1.80536713  6.82396951
  10.43041417  1.51564199  6.62506870
  10.81951601  3.50897415  9.34368251
   5.96059260  0.60952412  9.29181533
   8.90192954  4.69697383  6.88015340
   6.21870711  4.16809982  6.40300714
   9.25109977  1.15575156  8.91913725
   7.56160295  3.78907957 13.96173887
   7.86477074  1.80605766 11.75037146
  10.51771644  1.51774132 11.55818573
  10.90630487  3.50843599 14.27627357
   6.04623252  0.61251514 14.22549697
   8.99124328  4.69741181 11.80422659
   6.29908723  4.16876512 11.33701243
   9.33435448  1.15488157 13.85254399
   7.40311859  9.12811739  4.10234481
   7.70671795  7.12671814  1.89183782
  10.35504486  6.81405275  1.69293051
  10.74560644  8.81414795  4.41161675
   5.88875804  5.92350214  4.35497188
   8.83776245 10.02026549  1.94395057
   6.13588826  9.49132413  1.47155098
   9.16917714  6.44901178  3.99374846
   7.48647443  9.12682351  9.03503022
   7.79046731  7.12807774  6.82601637
  10.43576905  6.80990214  6.62419705
  10.82580183  8.81442133  9.34297125
   5.96963506  5.92029013  9.28600633
   8.92111987 10.02056618  6.87781426
   6.22164522  9.49289375  6.40025826
   9.25481256  6.44987998  8.92234313
   7.56735539  9.13089032 13.96582288
   7.87720561  7.12713156 11.75382180
  10.52181582  6.81324261 11.55350663
  10.90913475  8.81264964 14.27688676
   6.05272719  5.92032214 14.21984882
   9.00728984 10.01707667 11.80611374
   6.30080527  9.49133017 11.33555876
   9.34026745  6.44755306 13.85130572
   7.39908521 14.42257434  4.10723848
   7.70062334 12.43180234  1.89258976
  10.34587475 12.15562070  1.69271356
  10.73285458 14.13492735  4.40824046
   5.87273529 11.24306900  4.35328591
   8.82875007 15.33115046  1.94973098
   6.13211840 14.78513926  1.46818671
   9.16746406 11.77210427  3.99476699
   7.47960620 14.42188406  9.03790671
   7.78742887 12.43197798  6.82515735
  10.42983382 12.15176783  6.61997894
  10.81474969 14.13418484  9.34293832
   5.95464267 11.24166079  9.28773844
   8.91476749 15.32867564  6.88335953
   6.21532997 14.78613349  6.40144313
   9.25669582 11.77309042  8.91879784
   7.56197761 14.42478147 13.96713967
   7.87079181 12.43095908 11.75084019
  10.51860090 12.15282443 11.55530655
  10.90046500 14.13586494 14.27491241
   6.03371077 11.24384609 14.22187431
   9.00200176 15.32881724 11.81053069
   6.29639011 14.78750897 11.33441438
   9.33692949 11.77275752 13.85383421
  12.03155015  4.36135739  4.91743585
   2.99928475  0.95039425  2.29120386
  12.11156252  4.36014082  9.85184676
   3.08390814  0.94859653  7.22004237
  12.19784819  4.36253842 14.77824575
   3.16900928  0.94986446 12.15088476
  12.02700678  9.68407691  4.91641335
   3.00329772  6.25846705  2.29052115
  12.10903263  9.68248103  9.85054274
   3.08380604  6.25648477  7.22259299
  12.18992328  9.68418865 14.78243379
   3.17166164  6.25696126 12.14937125
  12.02440147 14.99092168  4.91797920
   3.00563959 11.58066098  2.29179234
  12.10487477 14.99053263  9.85121153
   3.09186797 11.57815911  7.21836354
  12.18983367 14.99228861 14.78004042
   3.17636304 11.57949102 12.15016526
   6.04440419  4.36149274  4.80840361
   8.98631162  0.95035647  2.40015314
   6.12433905  4.36005758  9.74288166
   9.07095684  0.94862997  7.32892419
   6.21071810  4.36250918 14.66902548
   9.15598635  0.94995147 12.25987690
   6.03970913  9.68401409  4.80745939
   8.99027948  6.25846348  2.39955655
   6.12187679  9.68259849  9.74132176
   9.07090238  6.25645080  7.33156870
   6.20279363  9.68414359 14.67351092
   9.15862695  6.25701860 12.25846303
   6.03726247 14.99099819  4.80886900
   8.99270321 11.58058724  2.40079296
   6.11764728 14.99053113  9.74215592
   9.07898396 11.57805324  7.32730880
   6.20275461 14.99225116 14.67086318
   9.16329719 11.57965921 12.25899804



--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   51313

 maximum and minimum number of plane-waves per node :     12832    12826

 maximum number of plane-waves:     51313
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   25   IZMAX=   24
   IXMIN=  -19   IYMIN=  -25   IZMIN=  -24


 real space projection operators:
  total allocation   :      22501.11 KBytes
  max/ min on nodes  :       5625.58       5625.00


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    78321. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      13426. kBytes
   fftplans  :       6061. kBytes
   grid      :      15171. kBytes
   one-center:       1679. kBytes
   wavefun   :      11984. kBytes

     INWAV:  cpu time      0.0015: real time      0.0016
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 51   NGZ = 49
  (NGX  =120   NGY  =160   NGZ  =144)
  gives a total of  97461 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1296.0000000 magnetization     180.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          444
 Maximum index for augmentation-charges         1201 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 2x 3
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time      0.0164: real time      0.0165


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      1.2613: real time      1.3118
    SETDIJ:  cpu time      1.7145: real time      1.7150
     EDDAV:  cpu time     11.0547: real time     11.0632
       DOS:  cpu time      0.0051: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time     14.0357: real time     14.0954

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1262119E+05  (-0.5100895E+05)
 number of electron    1296.0000000 magnetization     180.0000000
 augmentation part     1296.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -29222.04490497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5035.37047353
  PAW double counting   =     71656.53369250   -72421.72955958
  entropy T*S    EENTRO =        -0.07759646
  eigenvalues    EBANDS =      5102.64059838
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     12621.19204273 eV

  energy without entropy =    12621.26963919  energy(sigma->0) =    12621.23084096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time     11.4476: real time     11.4693
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     11.4483: real time     11.4700

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.1315476E+05  (-0.1189469E+05)
 number of electron    1296.0000000 magnetization     180.0000000
 augmentation part     1296.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -29222.04490497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5035.37047353
  PAW double counting   =     71656.53369250   -72421.72955958
  entropy T*S    EENTRO =        -0.03316121
  eigenvalues    EBANDS =     -8052.16475369
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -533.56887408 eV

  energy without entropy =     -533.53571288  energy(sigma->0) =     -533.55229348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time     12.1032: real time     12.1260
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.1038: real time     12.1267

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.2264539E+04  (-0.2193599E+04)
 number of electron    1296.0000000 magnetization     180.0000000
 augmentation part     1296.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -29222.04490497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5035.37047353
  PAW double counting   =     71656.53369250   -72421.72955958
  entropy T*S    EENTRO =        -0.07349751
  eigenvalues    EBANDS =    -10316.66323689
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2798.10769358 eV

  energy without entropy =    -2798.03419608  energy(sigma->0) =    -2798.07094483


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time     13.6466: real time     13.6561
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     13.6485: real time     13.6580

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1290848E+03  (-0.1267391E+03)
 number of electron    1296.0000000 magnetization     180.0000000
 augmentation part     1296.0000000 magnetization     180.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -29222.04490497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5035.37047353
  PAW double counting   =     71656.53369250   -72421.72955958
  entropy T*S    EENTRO =        -0.01556025
  eigenvalues    EBANDS =    -10445.80598427
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2927.19250371 eV

  energy without entropy =    -2927.17694345  energy(sigma->0) =    -2927.18472358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time     13.7067: real time     13.7308
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3772: real time      0.3788
    MIXING:  cpu time      0.0105: real time      0.0109
    --------------------------------------------
      LOOP:  cpu time     14.0951: real time     14.1213

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4613374E+01  (-0.4598230E+01)
 number of electron    1296.0000018 magnetization     172.2546603
 augmentation part      205.1326665 magnetization     119.2881607

 Broyden mixing:
  rms(total) = 0.20152E+02    rms(broyden)= 0.20147E+02
  rms(prec ) = 0.21802E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -29222.04490497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5035.37047353
  PAW double counting   =     71656.53369250   -72421.72955958
  entropy T*S    EENTRO =        -0.01547643
  eigenvalues    EBANDS =    -10450.41944221
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2931.80587784 eV

  energy without entropy =    -2931.79040140  energy(sigma->0) =    -2931.79813962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1376
    SETDIJ:  cpu time      1.7476: real time      1.7484
    EDDIAG:  cpu time      2.2517: real time      2.2540
  RMM-DIIS:  cpu time      9.1797: real time      9.1865
    ORTHCH:  cpu time      0.5588: real time      0.5595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3500: real time      0.3500
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     15.2164: real time     15.2421

 eigenvalue-minimisations  :  3998
 total energy-change (2. order) : 0.5741301E+03  (-0.3390513E+03)
 number of electron    1296.0000021 magnetization     168.1405695
 augmentation part      306.4933497 magnetization     151.0463469

 Broyden mixing:
  rms(total) = 0.41651E+02    rms(broyden)= 0.41647E+02
  rms(prec ) = 0.43005E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0344
  0.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30032.59185332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5361.63814297
  PAW double counting   =    102817.21356530  -103358.79706282
  entropy T*S    EENTRO =        -0.15810701
  eigenvalues    EBANDS =     -9615.47976568
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2357.67574121 eV

  energy without entropy =    -2357.51763421  energy(sigma->0) =    -2357.59668771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1511: real time      1.1651
    SETDIJ:  cpu time      1.7548: real time      1.7554
    EDDIAG:  cpu time      2.2287: real time      2.2304
  RMM-DIIS:  cpu time      8.3699: real time      8.3774
    ORTHCH:  cpu time      0.5566: real time      0.5570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3407: real time      0.3413
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.4042: real time     14.4290

 eigenvalue-minimisations  :  3586
 total energy-change (2. order) : 0.2998730E+03  (-0.4745158E+02)
 number of electron    1296.0000014 magnetization     169.4134483
 augmentation part      246.8466677 magnetization     117.7706518

 Broyden mixing:
  rms(total) = 0.16804E+02    rms(broyden)= 0.16801E+02
  rms(prec ) = 0.16978E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2784
  0.2784  0.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30218.18602566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5241.43123107
  PAW double counting   =    107842.10104049  -108499.83725394
  entropy T*S    EENTRO =        -0.00005060
  eigenvalues    EBANDS =     -8893.81103170
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2057.80275099 eV

  energy without entropy =    -2057.80270040  energy(sigma->0) =    -2057.80272570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1333: real time      1.1458
    SETDIJ:  cpu time      1.7475: real time      1.7479
    EDDIAG:  cpu time      2.2348: real time      2.2363
  RMM-DIIS:  cpu time      8.7913: real time      8.7991
    ORTHCH:  cpu time      0.5547: real time      0.5570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3452: real time      0.3453
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8094: real time     14.8341

 eigenvalue-minimisations  :  3812
 total energy-change (2. order) :-0.8196528E+02  (-0.1692599E+02)
 number of electron    1296.0000014 magnetization     174.8721737
 augmentation part      258.4561525 magnetization     122.3642024

 Broyden mixing:
  rms(total) = 0.17934E+02    rms(broyden)= 0.17934E+02
  rms(prec ) = 0.18506E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.1896  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30322.70080437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5306.30058250
  PAW double counting   =    128819.45255605  -129465.75925846
  entropy T*S    EENTRO =        -0.01462435
  eigenvalues    EBANDS =     -8947.54582524
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2139.76803454 eV

  energy without entropy =    -2139.75341018  energy(sigma->0) =    -2139.76072236


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1556: real time      1.1563
    SETDIJ:  cpu time      1.7491: real time      1.7498
    EDDIAG:  cpu time      2.2187: real time      2.2208
  RMM-DIIS:  cpu time      8.8019: real time      8.8089
    ORTHCH:  cpu time      0.5532: real time      0.5538
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3403: real time      0.3403
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8215: real time     14.8326

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.9418801E+02  (-0.5673171E+01)
 number of electron    1296.0000014 magnetization     173.8102499
 augmentation part      235.1041529 magnetization     136.9923340

 Broyden mixing:
  rms(total) = 0.13957E+02    rms(broyden)= 0.13956E+02
  rms(prec ) = 0.13984E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  1.3392  0.6409  0.1933  0.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30340.47104855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5304.25000957
  PAW double counting   =    157613.71083067  -158341.47017877
  entropy T*S    EENTRO =        -0.03962760
  eigenvalues    EBANDS =     -8752.05934651
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2045.58002186 eV

  energy without entropy =    -2045.54039425  energy(sigma->0) =    -2045.56020805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1293: real time      1.1445
    SETDIJ:  cpu time      1.7481: real time      1.7490
    EDDIAG:  cpu time      2.2391: real time      2.2409
  RMM-DIIS:  cpu time      8.8300: real time      8.8375
    ORTHCH:  cpu time      0.5529: real time      0.5540
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3387: real time      0.3388
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8409: real time     14.8675

 eigenvalue-minimisations  :  3798
 total energy-change (2. order) :-0.1918346E+02  (-0.1073772E+01)
 number of electron    1296.0000014 magnetization     172.4216725
 augmentation part      240.9978070 magnetization     133.4900923

 Broyden mixing:
  rms(total) = 0.11874E+02    rms(broyden)= 0.11874E+02
  rms(prec ) = 0.12001E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8738
  2.2421  0.1907  0.6662  0.6662  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30353.42125181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5335.40895254
  PAW double counting   =    163437.62647098  -164168.09468231
  entropy T*S    EENTRO =        -0.00575693
  eigenvalues    EBANDS =     -8786.77654986
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2064.76347806 eV

  energy without entropy =    -2064.75772112  energy(sigma->0) =    -2064.76059959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1377: real time      1.1382
    SETDIJ:  cpu time      1.7545: real time      1.7553
    EDDIAG:  cpu time      2.2296: real time      2.2313
  RMM-DIIS:  cpu time      8.3818: real time      8.3904
    ORTHCH:  cpu time      0.5557: real time      0.5563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3395: real time      0.3399
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.4016: real time     14.4142

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.5841721E+01  (-0.7115869E+00)
 number of electron    1296.0000014 magnetization     171.2234045
 augmentation part      240.4460674 magnetization     132.2524320

 Broyden mixing:
  rms(total) = 0.86872E+01    rms(broyden)= 0.86870E+01
  rms(prec ) = 0.88773E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8574
  2.5576  0.7454  0.7454  0.1910  0.5522  0.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30387.49263464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5337.37187646
  PAW double counting   =    187947.29056213  -188727.24246332
  entropy T*S    EENTRO =        -0.01237226
  eigenvalues    EBANDS =     -8711.01950667
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2070.60519897 eV

  energy without entropy =    -2070.59282671  energy(sigma->0) =    -2070.59901284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      1.1363: real time      1.1420
    SETDIJ:  cpu time      1.7467: real time      1.7471
    EDDIAG:  cpu time      2.2668: real time      2.2689
  RMM-DIIS:  cpu time      8.7177: real time      8.7247
    ORTHCH:  cpu time      0.5534: real time      0.5540
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3402: real time      0.3403
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7639: real time     14.7797

 eigenvalue-minimisations  :  3754
 total energy-change (2. order) : 0.6695261E+00  (-0.1978589E+00)
 number of electron    1296.0000013 magnetization     169.7158526
 augmentation part      239.4621506 magnetization     130.6987189

 Broyden mixing:
  rms(total) = 0.73207E+01    rms(broyden)= 0.73207E+01
  rms(prec ) = 0.74970E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  2.6448  0.8576  0.8576  0.1908  0.4903  0.4903  0.3576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30398.83207481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.40609644
  PAW double counting   =    189799.22630901  -190592.17045466
  entropy T*S    EENTRO =        -0.00250716
  eigenvalues    EBANDS =     -8681.06238105
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2069.93567289 eV

  energy without entropy =    -2069.93316572  energy(sigma->0) =    -2069.93441930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      1.1355: real time      1.1361
    SETDIJ:  cpu time      1.7490: real time      1.7498
    EDDIAG:  cpu time      2.2423: real time      2.2439
  RMM-DIIS:  cpu time      8.3944: real time      8.4023
    ORTHCH:  cpu time      0.5555: real time      0.5555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3405: real time      0.3412
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.4202: real time     14.4318

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) : 0.1760155E+01  (-0.1459118E+00)
 number of electron    1296.0000014 magnetization     166.8919655
 augmentation part      237.9650407 magnetization     127.7473987

 Broyden mixing:
  rms(total) = 0.62019E+01    rms(broyden)= 0.62019E+01
  rms(prec ) = 0.63446E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  2.6511  1.0015  1.0015  0.7096  0.5379  0.5379  0.1909  0.3031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30409.12015068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.43934210
  PAW double counting   =    189333.29582095  -190137.58573720
  entropy T*S    EENTRO =        -0.00046149
  eigenvalues    EBANDS =     -8653.70367079
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.17551776 eV

  energy without entropy =    -2068.17505627  energy(sigma->0) =    -2068.17528702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      1.1196: real time      1.1369
    SETDIJ:  cpu time      1.7485: real time      1.7494
    EDDIAG:  cpu time      2.2292: real time      2.2306
  RMM-DIIS:  cpu time      8.7730: real time      8.7802
    ORTHCH:  cpu time      0.5485: real time      0.5486
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4190: real time      0.4198
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.8409: real time     14.8686

 eigenvalue-minimisations  :  3769
 total energy-change (2. order) : 0.2900435E+01  (-0.2298284E+00)
 number of electron    1296.0000014 magnetization     165.1068044
 augmentation part      235.1957290 magnetization     125.9728079

 Broyden mixing:
  rms(total) = 0.46647E+01    rms(broyden)= 0.46646E+01
  rms(prec ) = 0.47404E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8653
  2.7153  1.1591  1.1591  0.6931  0.5965  0.5965  0.1908  0.3918  0.2853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30430.45083768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.57243522
  PAW double counting   =    188324.74687093  -189148.37290045
  entropy T*S    EENTRO =        -0.00009580
  eigenvalues    EBANDS =     -8606.26989391
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.27508236 eV

  energy without entropy =    -2065.27498655  energy(sigma->0) =    -2065.27503445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      1.1374: real time      1.1378
    SETDIJ:  cpu time      1.7491: real time      1.7495
    EDDIAG:  cpu time      2.2410: real time      2.2429
  RMM-DIIS:  cpu time      9.1836: real time      9.1919
    ORTHCH:  cpu time      0.5529: real time      0.5529
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3368: real time      0.3372
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     15.2038: real time     15.2152

 eigenvalue-minimisations  :  3982
 total energy-change (2. order) :-0.2773578E+00  (-0.7488711E-01)
 number of electron    1296.0000014 magnetization     162.9145244
 augmentation part      234.6119325 magnetization     123.2798881

 Broyden mixing:
  rms(total) = 0.38935E+01    rms(broyden)= 0.38934E+01
  rms(prec ) = 0.39604E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8876
  2.6948  1.3658  1.3658  0.6671  0.6671  0.6654  0.1908  0.4846  0.4846  0.2903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30445.83466438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5326.46353565
  PAW double counting   =    188216.13233018  -189047.98723982
  entropy T*S    EENTRO =        -0.00006244
  eigenvalues    EBANDS =     -8584.82567864
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.55244012 eV

  energy without entropy =    -2065.55237768  energy(sigma->0) =    -2065.55240890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      1.1223: real time      1.1375
    SETDIJ:  cpu time      1.7447: real time      1.7455
    EDDIAG:  cpu time      2.2279: real time      2.2295
  RMM-DIIS:  cpu time      8.6439: real time      8.6515
    ORTHCH:  cpu time      0.5524: real time      0.5524
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3397: real time      0.3397
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     14.6340: real time     14.6593

 eigenvalue-minimisations  :  3735
 total energy-change (2. order) :-0.1936995E-02  (-0.4366486E-01)
 number of electron    1296.0000014 magnetization     159.8372473
 augmentation part      233.7872039 magnetization     119.8994867

 Broyden mixing:
  rms(total) = 0.32204E+01    rms(broyden)= 0.32204E+01
  rms(prec ) = 0.32736E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9288
  2.5266  1.7266  1.7266  0.8168  0.8168  0.6725  0.5457  0.5457  0.1908  0.3652
  0.2836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30466.40351547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5325.96173996
  PAW double counting   =    187923.80211521  -188763.04447909
  entropy T*S    EENTRO =        -0.00004193
  eigenvalues    EBANDS =     -8556.36953513
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.55437712 eV

  energy without entropy =    -2065.55433519  energy(sigma->0) =    -2065.55435615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      1.1361: real time      1.1371
    SETDIJ:  cpu time      1.7549: real time      1.7554
    EDDIAG:  cpu time      2.3095: real time      2.3120
  RMM-DIIS:  cpu time      9.0165: real time      9.0249
    ORTHCH:  cpu time      0.5591: real time      0.5604
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.3425: real time      0.3430
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time     15.1220: real time     15.1360

 eigenvalue-minimisations  :  3937
 total energy-change (2. order) :-0.5199462E-01  (-0.5423454E-01)
 number of electron    1296.0000014 magnetization     154.7899831
 augmentation part      232.8524127 magnetization     114.4745922

 Broyden mixing:
  rms(total) = 0.24589E+01    rms(broyden)= 0.24589E+01
  rms(prec ) = 0.24976E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  2.6197  2.6197  1.8148  0.8483  0.8483  0.6798  0.5717  0.5717  0.1908  0.4239
  0.2875  0.3686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30489.84775427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5325.56429786
  PAW double counting   =    187842.69097024  -188689.99569611
  entropy T*S    EENTRO =        -0.00002891
  eigenvalues    EBANDS =     -8524.51749989
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.60637174 eV

  energy without entropy =    -2065.60634282  energy(sigma->0) =    -2065.60635728


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      1.1201: real time      1.1355
    SETDIJ:  cpu time      1.7517: real time      1.7524
    EDDIAG:  cpu time      2.2218: real time      2.2239
  RMM-DIIS:  cpu time      9.4769: real time      9.4853
    ORTHCH:  cpu time      0.5536: real time      0.5542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3370: real time      0.3374
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     15.4643: real time     15.4919

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8940383E-01  (-0.8429420E-01)
 number of electron    1296.0000015 magnetization     149.2796732
 augmentation part      231.5483193 magnetization     108.4185709

 Broyden mixing:
  rms(total) = 0.12807E+01    rms(broyden)= 0.12806E+01
  rms(prec ) = 0.13001E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0742
  3.9747  2.2551  2.2551  0.8431  0.8431  0.1908  0.5798  0.5798  0.6656  0.5843
  0.5843  0.2852  0.3237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30518.44798177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.80519044
  PAW double counting   =    188112.93048708  -188972.44693251
  entropy T*S    EENTRO =        -0.00002005
  eigenvalues    EBANDS =     -8483.03585811
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.69577557 eV

  energy without entropy =    -2065.69575552  energy(sigma->0) =    -2065.69576555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      1.1369: real time      1.1373
    SETDIJ:  cpu time      1.7455: real time      1.7464
    EDDIAG:  cpu time      2.2317: real time      2.2334
  RMM-DIIS:  cpu time      9.0618: real time      9.0702
    ORTHCH:  cpu time      0.5548: real time      0.5558
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3361: real time      0.3362
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time     15.0701: real time     15.0827

 eigenvalue-minimisations  :  3947
 total energy-change (2. order) :-0.1286382E+00  (-0.5978443E-01)
 number of electron    1296.0000015 magnetization     147.9377323
 augmentation part      230.5270039 magnetization     106.6038836

 Broyden mixing:
  rms(total) = 0.25306E+00    rms(broyden)= 0.25253E+00
  rms(prec ) = 0.25669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0882
  4.1922  2.3126  2.3126  0.9707  0.9707  0.7249  0.7249  0.1908  0.5932  0.5932
  0.5696  0.4824  0.2852  0.3116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30535.42118114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.26737586
  PAW double counting   =    188730.39743583  -189600.83939519
  entropy T*S    EENTRO =        -0.00002173
  eigenvalues    EBANDS =     -8454.72796671
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.82441375 eV

  energy without entropy =    -2065.82439202  energy(sigma->0) =    -2065.82440288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1356
    SETDIJ:  cpu time      1.7435: real time      1.7445
    EDDIAG:  cpu time      2.2369: real time      2.2389
  RMM-DIIS:  cpu time      8.9576: real time      8.9656
    ORTHCH:  cpu time      0.5485: real time      0.5496
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3359: real time      0.3359
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time     14.9483: real time     14.9739

 eigenvalue-minimisations  :  3886
 total energy-change (2. order) :-0.7739778E-01  (-0.6593549E-02)
 number of electron    1296.0000015 magnetization     147.1791952
 augmentation part      230.6176621 magnetization     105.8479546

 Broyden mixing:
  rms(total) = 0.21444E+00    rms(broyden)= 0.21440E+00
  rms(prec ) = 0.21944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0912
  4.2356  2.4173  2.4173  1.1068  1.1068  0.7339  0.7339  0.1908  0.6675  0.5852
  0.5852  0.4986  0.4986  0.2844  0.3058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30531.03424121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.73363557
  PAW double counting   =    188966.71784745  -189837.29230088
  entropy T*S    EENTRO =        -0.00002063
  eigenvalues    EBANDS =     -8459.52607117
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.90181153 eV

  energy without entropy =    -2065.90179090  energy(sigma->0) =    -2065.90180121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      1.1300: real time      1.1359
    SETDIJ:  cpu time      1.7471: real time      1.7479
    EDDIAG:  cpu time      2.2318: real time      2.2334
  RMM-DIIS:  cpu time      8.5094: real time      8.5177
    ORTHCH:  cpu time      0.5534: real time      0.5535
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3644: real time      0.3651
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time     14.5401: real time     14.5573

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) :-0.2221832E-01  (-0.2239067E-02)
 number of electron    1296.0000015 magnetization     146.0630577
 augmentation part      230.6355753 magnetization     104.7853408

 Broyden mixing:
  rms(total) = 0.24400E+00    rms(broyden)= 0.24400E+00
  rms(prec ) = 0.24764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0910
  4.4335  2.4805  2.4805  1.1890  1.1890  0.7884  0.7884  0.7247  0.5945  0.5945
  0.1908  0.5237  0.5237  0.3721  0.2837  0.2994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30529.99078524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.58245730
  PAW double counting   =    189043.26761028  -189913.40398462
  entropy T*S    EENTRO =        -0.00002074
  eigenvalues    EBANDS =     -8460.87864615
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.92402984 eV

  energy without entropy =    -2065.92400910  energy(sigma->0) =    -2065.92401947


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      1.1711: real time      1.1837
    SETDIJ:  cpu time      1.7433: real time      1.7442
    EDDIAG:  cpu time      2.2179: real time      2.2194
  RMM-DIIS:  cpu time      8.5063: real time      8.5133
    ORTHCH:  cpu time      0.5525: real time      0.5531
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3345: real time      0.3345
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     14.5296: real time     14.5522

 eigenvalue-minimisations  :  3621
 total energy-change (2. order) :-0.1322400E-01  (-0.1515943E-02)
 number of electron    1296.0000015 magnetization     144.8367421
 augmentation part      230.5225119 magnetization     103.5330890

 Broyden mixing:
  rms(total) = 0.15537E+00    rms(broyden)= 0.15535E+00
  rms(prec ) = 0.15711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1165
  4.9202  2.4896  2.4896  1.3164  1.3164  0.8926  0.8926  0.6877  0.6877  0.5759
  0.5759  0.1908  0.5331  0.4961  0.3345  0.2837  0.2981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30533.31798869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.46606222
  PAW double counting   =    189081.32549714  -189952.36968281
  entropy T*S    EENTRO =        -0.00002168
  eigenvalues    EBANDS =     -8456.54045937
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.93725384 eV

  energy without entropy =    -2065.93723217  energy(sigma->0) =    -2065.93724301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      1.1365: real time      1.1369
    SETDIJ:  cpu time      1.7476: real time      1.7485
    EDDIAG:  cpu time      2.2643: real time      2.2659
  RMM-DIIS:  cpu time      8.6326: real time      8.6407
    ORTHCH:  cpu time      0.5538: real time      0.5545
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3344: real time      0.3344
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time     14.6729: real time     14.6846

 eigenvalue-minimisations  :  3651
 total energy-change (2. order) :-0.9206880E-02  (-0.1530781E-02)
 number of electron    1296.0000015 magnetization     144.2874069
 augmentation part      230.3906615 magnetization     102.9346962

 Broyden mixing:
  rms(total) = 0.36806E-01    rms(broyden)= 0.36732E-01
  rms(prec ) = 0.37215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1335
  4.9428  3.0778  2.1524  1.4930  1.4930  0.9672  0.9672  0.7277  0.7277  0.1908
  0.5869  0.5869  0.5496  0.5496  0.4910  0.3219  0.2834  0.2947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30537.71141954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.41950147
  PAW double counting   =    189095.91095708  -189968.26699894
  entropy T*S    EENTRO =        -0.00002225
  eigenvalues    EBANDS =     -8450.79781789
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.94646072 eV

  energy without entropy =    -2065.94643848  energy(sigma->0) =    -2065.94644960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1369
    SETDIJ:  cpu time      1.7501: real time      1.7508
    EDDIAG:  cpu time      2.2245: real time      2.2260
  RMM-DIIS:  cpu time      8.6868: real time      8.6946
    ORTHCH:  cpu time      0.5584: real time      0.5584
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3363: real time      0.3380
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time     14.6814: real time     14.7090

 eigenvalue-minimisations  :  3702
 total energy-change (2. order) :-0.4008118E-02  (-0.7682149E-03)
 number of electron    1296.0000015 magnetization     144.0589057
 augmentation part      230.3984787 magnetization     102.7196803

 Broyden mixing:
  rms(total) = 0.30952E-01    rms(broyden)= 0.30922E-01
  rms(prec ) = 0.31304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1362
  5.0803  3.2955  2.0714  1.9016  1.3707  0.9808  0.9808  0.7497  0.7497  0.1908
  0.6020  0.6020  0.5769  0.5769  0.4904  0.4799  0.3138  0.2829  0.2908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30538.17898682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.42805800
  PAW double counting   =    189073.43919125  -189945.87165155
  entropy T*S    EENTRO =        -0.00002196
  eigenvalues    EBANDS =     -8450.26639710
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.95046884 eV

  energy without entropy =    -2065.95044688  energy(sigma->0) =    -2065.95045786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      1.1223: real time      1.1388
    SETDIJ:  cpu time      1.7494: real time      1.7505
    EDDIAG:  cpu time      2.2349: real time      2.2361
  RMM-DIIS:  cpu time      9.0773: real time      9.0847
    ORTHCH:  cpu time      0.5520: real time      0.5520
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3378: real time      0.3387
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     15.0779: real time     15.1050

 eigenvalue-minimisations  :  3881
 total energy-change (2. order) :-0.7680728E-03  (-0.2797741E-03)
 number of electron    1296.0000015 magnetization     143.9964525
 augmentation part      230.3756917 magnetization     102.6586351

 Broyden mixing:
  rms(total) = 0.34701E-01    rms(broyden)= 0.34679E-01
  rms(prec ) = 0.35019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1297
  5.1280  3.4415  2.3524  1.5650  1.5650  1.0210  1.0210  0.8006  0.8006  0.6527
  0.6527  0.5745  0.5745  0.1908  0.5029  0.5029  0.3713  0.3088  0.2814  0.2873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30538.12983405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.37404738
  PAW double counting   =    189105.70366357  -189978.36937719
  entropy T*S    EENTRO =        -0.00002180
  eigenvalues    EBANDS =     -8450.02905417
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.95123691 eV

  energy without entropy =    -2065.95121511  energy(sigma->0) =    -2065.95122601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1375
    SETDIJ:  cpu time      1.7438: real time      1.7446
    EDDIAG:  cpu time      2.2575: real time      2.2589
  RMM-DIIS:  cpu time      7.3492: real time      7.3560
    ORTHCH:  cpu time      0.5661: real time      0.5670
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3422: real time      0.3429
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time     13.3858: real time     13.4112

 eigenvalue-minimisations  :  2922
 total energy-change (2. order) :-0.2302630E-03  (-0.1033732E-03)
 number of electron    1296.0000015 magnetization     144.0678217
 augmentation part      230.3976692 magnetization     102.7365632

 Broyden mixing:
  rms(total) = 0.28076E-01    rms(broyden)= 0.28054E-01
  rms(prec ) = 0.28142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1460
  4.7440  4.0122  2.4945  1.7188  1.7188  1.0598  1.0598  0.8463  0.8463  0.6971
  0.6971  0.1908  0.5837  0.5837  0.5516  0.5516  0.4874  0.3471  0.3072  0.2867
  0.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30537.47741899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.34311287
  PAW double counting   =    189119.29297521  -189991.90536475
  entropy T*S    EENTRO =        -0.00002178
  eigenvalues    EBANDS =     -8450.70408909
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.95146718 eV

  energy without entropy =    -2065.95144539  energy(sigma->0) =    -2065.95145629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1378
    SETDIJ:  cpu time      1.7478: real time      1.7487
    EDDIAG:  cpu time      2.2346: real time      2.2362
  RMM-DIIS:  cpu time      7.6394: real time      7.6459
    ORTHCH:  cpu time      0.5534: real time      0.5535
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3370: real time      0.3377
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time     13.6385: real time     13.6642

 eigenvalue-minimisations  :  3045
 total energy-change (2. order) :-0.1535883E-03  (-0.7188851E-04)
 number of electron    1296.0000015 magnetization     144.0883562
 augmentation part      230.4261870 magnetization     102.7682256

 Broyden mixing:
  rms(total) = 0.80397E-02    rms(broyden)= 0.79646E-02
  rms(prec ) = 0.84971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1464
  4.4633  4.4633  2.4766  1.9239  1.9239  1.0414  1.0414  0.9666  0.1908  0.7108
  0.7108  0.6956  0.6956  0.5826  0.5826  0.5348  0.5348  0.4834  0.3307  0.3037
  0.2856  0.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30536.66495305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.33129039
  PAW double counting   =    189117.93512627  -189990.28433774
  entropy T*S    EENTRO =        -0.00002180
  eigenvalues    EBANDS =     -8451.76806417
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.95162077 eV

  energy without entropy =    -2065.95159896  energy(sigma->0) =    -2065.95160986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      1.1352: real time      1.1356
    SETDIJ:  cpu time      1.7485: real time      1.7494
    EDDIAG:  cpu time      2.2255: real time      2.2270
  RMM-DIIS:  cpu time      7.0918: real time      7.0993
    ORTHCH:  cpu time      0.5553: real time      0.5566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.7570: real time     12.7687

 eigenvalue-minimisations  :  2709
 total energy-change (2. order) : 0.3427049E-05  (-0.2667910E-04)
 number of electron    1296.0000015 magnetization     144.0883562
 augmentation part      230.4261870 magnetization     102.7682256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3098.12101160
  Ewald energy   TEWEN  =    -57978.92370683
  -Hartree energ DENC   =    -30536.63934006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5324.31922433
  PAW double counting   =    189110.78111617  -189983.07659900
  entropy T*S    EENTRO =        -0.00002188
  eigenvalues    EBANDS =     -8451.83533624
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.95161734 eV

  energy without entropy =    -2065.95159546  energy(sigma->0) =    -2065.95160640


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -55.0892       2 -55.0796       3 -55.0924       4 -55.0851       5 -55.0901
       6 -55.0848       7 -55.0838       8 -55.0796       9 -55.0859      10 -55.0833
      11 -55.0795      12 -55.0859      13 -55.0846      14 -55.0892      15 -55.0843
      16 -55.0901      17 -55.0795      18 -55.0920      19 -55.0895      20 -55.0797
      21 -55.0916      22 -55.0849      23 -55.0903      24 -55.0851      25 -55.0840
      26 -55.0789      27 -55.0857      28 -55.0842      29 -55.0797      30 -55.0856
      31 -55.0843      32 -55.0900      33 -55.0847      34 -55.0893      35 -55.0791
      36 -55.0916      37 -77.5044      38 -77.3192      39 -77.5032      40 -77.3071
      41 -77.7372      42 -77.7540      43 -77.3114      44 -77.2669      45 -77.5084
      46 -77.3345      47 -77.5041      48 -77.3107      49 -77.7380      50 -77.7677
      51 -77.2951      52 -77.2854      53 -77.5189      54 -77.3279      55 -77.5073
      56 -77.3182      57 -77.7513      58 -77.7668      59 -77.2866      60 -77.2707
      61 -77.5078      62 -77.3142      63 -77.5048      64 -77.3122      65 -77.7449
      66 -77.7483      67 -77.2651      68 -77.2522      69 -77.5054      70 -77.3182
      71 -77.5069      72 -77.3138      73 -77.7475      74 -77.7559      75 -77.2647
      76 -77.2655      77 -77.5080      78 -77.3124      79 -77.5078      80 -77.3189
      81 -77.7554      82 -77.7445      83 -77.2515      84 -77.2641      85 -77.5064
      86 -77.3116      87 -77.5088      88 -77.3254      89 -77.7661      90 -77.7382
      91 -77.2864      92 -77.2860      93 -77.5005      94 -77.3166      95 -77.5157
      96 -77.3219      97 -77.7551      98 -77.7488      99 -77.2683     100 -77.3128
     101 -77.5040     102 -77.3071     103 -77.5079     104 -77.3339     105 -77.7675
     106 -77.7373     107 -77.2655     108 -77.2936     109 -77.5039     110 -77.3185
     111 -77.5032     112 -77.3064     113 -77.7373     114 -77.7542     115 -77.3095
     116 -77.2658     117 -77.5091     118 -77.3346     119 -77.5039     120 -77.3105
     121 -77.7371     122 -77.7692     123 -77.2963     124 -77.2855     125 -77.5190
     126 -77.3282     127 -77.5068     128 -77.3189     129 -77.7508     130 -77.7668
     131 -77.2854     132 -77.2697     133 -77.5079     134 -77.3154     135 -77.5043
     136 -77.3113     137 -77.7445     138 -77.7491     139 -77.2651     140 -77.2509
     141 -77.5046     142 -77.3178     143 -77.5058     144 -77.3147     145 -77.7461
     146 -77.7554     147 -77.2637     148 -77.2646     149 -77.5083     150 -77.3135
     151 -77.5080     152 -77.3189     153 -77.7551     154 -77.7456     155 -77.2513
     156 -77.2632     157 -77.5056     158 -77.3109     159 -77.5079     160 -77.3265
     161 -77.7654     162 -77.7379     163 -77.2848     164 -77.2869     165 -77.5013
     166 -77.3164     167 -77.5162     168 -77.3204     169 -77.7566     170 -77.7494
     171 -77.2682     172 -77.3106     173 -77.5037     174 -77.3076     175 -77.5061
     176 -77.3338     177 -77.7674     178 -77.7370     179 -77.2653     180 -77.2931
     181 -90.3447     182 -90.3450     183 -90.3424     184 -90.3412     185 -90.3340
     186 -90.3495     187 -90.3405     188 -90.3432     189 -90.3427     190 -90.3423
     191 -90.3445     192 -90.3416     193 -90.3503     194 -90.3433     195 -90.3439
     196 -90.3344     197 -90.3424     198 -90.3453     199 -90.3455     200 -90.3450
     201 -90.3421     202 -90.3415     203 -90.3337     204 -90.3502     205 -90.3404
     206 -90.3442     207 -90.3435     208 -90.3431     209 -90.3449     210 -90.3421
     211 -90.3490     212 -90.3434     213 -90.3431     214 -90.3325     215 -90.3421
     216 -90.3457



 E-fermi :   0.6423     XC(G=0):  -9.9899     alpha+bet : -8.8557

 Fermi energy:         0.6423193710

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.0075      1.00000
      2     -19.8861      1.00000
      3     -19.8713      1.00000
      4     -19.8605      1.00000
      5     -19.8484      1.00000
      6     -19.8066      1.00000
      7     -19.8065      1.00000
      8     -19.7628      1.00000
      9     -19.7504      1.00000
     10     -19.7497      1.00000
     11     -19.7488      1.00000
     12     -19.7478      1.00000
     13     -19.7447      1.00000
     14     -19.7444      1.00000
     15     -19.7378      1.00000
     16     -19.7340      1.00000
     17     -19.7337      1.00000
     18     -19.7077      1.00000
     19     -19.7074      1.00000
     20     -19.6815      1.00000
     21     -19.6812      1.00000
     22     -19.6716      1.00000
     23     -19.6710      1.00000
     24     -19.6522      1.00000
     25     -19.6522      1.00000
     26     -19.6442      1.00000
     27     -19.6435      1.00000
     28     -19.6230      1.00000
     29     -19.6147      1.00000
     30     -19.6116      1.00000
     31     -19.6082      1.00000
     32     -19.6067      1.00000
     33     -19.6001      1.00000
     34     -19.5955      1.00000
     35     -19.5893      1.00000
     36     -19.5631      1.00000
     37     -18.7443      1.00000
     38     -18.7339      1.00000
     39     -18.7224      1.00000
     40     -18.7150      1.00000
     41     -18.7137      1.00000
     42     -18.7029      1.00000
     43     -18.6829      1.00000
     44     -18.6538      1.00000
     45     -18.6538      1.00000
     46     -18.6502      1.00000
     47     -18.6499      1.00000
     48     -18.6442      1.00000
     49     -18.6440      1.00000
     50     -18.6372      1.00000
     51     -18.6369      1.00000
     52     -18.6310      1.00000
     53     -18.6304      1.00000
     54     -18.6293      1.00000
     55     -18.6233      1.00000
     56     -18.6230      1.00000
     57     -18.6220      1.00000
     58     -18.5730      1.00000
     59     -18.5719      1.00000
     60     -18.5663      1.00000
     61     -18.5638      1.00000
     62     -18.5602      1.00000
     63     -18.5577      1.00000
     64     -18.5575      1.00000
     65     -18.5539      1.00000
     66     -18.5349      1.00000
     67     -18.5347      1.00000
     68     -18.4784      1.00000
     69     -18.4708      1.00000
     70     -18.4707      1.00000
     71     -18.4652      1.00000
     72     -18.4499      1.00000
     73     -18.4498      1.00000
     74     -18.4384      1.00000
     75     -18.4233      1.00000
     76     -18.4227      1.00000
     77     -18.4167      1.00000
     78     -18.4162      1.00000
     79     -18.4150      1.00000
     80     -18.4137      1.00000
     81     -18.4086      1.00000
     82     -18.4037      1.00000
     83     -18.4008      1.00000
     84     -18.3983      1.00000
     85     -18.3928      1.00000
     86     -18.3923      1.00000
     87     -18.3885      1.00000
     88     -18.3815      1.00000
     89     -18.3812      1.00000
     90     -18.3691      1.00000
     91     -18.3626      1.00000
     92     -18.3612      1.00000
     93     -18.3607      1.00000
     94     -18.3601      1.00000
     95     -18.3578      1.00000
     96     -18.3569      1.00000
     97     -18.3557      1.00000
     98     -18.3526      1.00000
     99     -18.3521      1.00000
    100     -18.3507      1.00000
    101     -18.3502      1.00000
    102     -18.3495      1.00000
    103     -18.3490      1.00000
    104     -18.3461      1.00000
    105     -18.3460      1.00000
    106     -18.3297      1.00000
    107     -18.3291      1.00000
    108     -18.3289      1.00000
    109     -18.3264      1.00000
    110     -18.3253      1.00000
    111     -18.3201      1.00000
    112     -18.3191      1.00000
    113     -18.3187      1.00000
    114     -18.3101      1.00000
    115     -18.3074      1.00000
    116     -18.3037      1.00000
    117     -18.3032      1.00000
    118     -18.3027      1.00000
    119     -18.2975      1.00000
    120     -18.2952      1.00000
    121     -18.2913      1.00000
    122     -18.2850      1.00000
    123     -18.2777      1.00000
    124     -18.2740      1.00000
    125     -18.2726      1.00000
    126     -18.2682      1.00000
    127     -18.2663      1.00000
    128     -18.2649      1.00000
    129     -18.2645      1.00000
    130     -18.2620      1.00000
    131     -18.2610      1.00000
    132     -18.2607      1.00000
    133     -18.2554      1.00000
    134     -18.2455      1.00000
    135     -18.2451      1.00000
    136     -18.2364      1.00000
    137     -18.2361      1.00000
    138     -18.2289      1.00000
    139     -18.2281      1.00000
    140     -18.2213      1.00000
    141     -18.2201      1.00000
    142     -18.2200      1.00000
    143     -18.2078      1.00000
    144     -18.1837      1.00000
    145      -7.2160      1.00000
    146      -7.2154      1.00000
    147      -7.2117      1.00000
    148      -7.2111      1.00000
    149      -7.2075      1.00000
    150      -7.2064      1.00000
    151      -7.1985      1.00000
    152      -7.1942      1.00000
    153      -7.1937      1.00000
    154      -7.1861      1.00000
    155      -7.1698      1.00000
    156      -7.1694      1.00000
    157      -7.1686      1.00000
    158      -7.1658      1.00000
    159      -7.1614      1.00000
    160      -7.1561      1.00000
    161      -7.1550      1.00000
    162      -7.1464      1.00000
    163      -7.1177      1.00000
    164      -7.1112      1.00000
    165      -7.1035      1.00000
    166      -7.1009      1.00000
    167      -7.1005      1.00000
    168      -7.0974      1.00000
    169      -7.0966      1.00000
    170      -7.0907      1.00000
    171      -7.0898      1.00000
    172      -7.0372      1.00000
    173      -7.0371      1.00000
    174      -7.0307      1.00000
    175      -7.0302      1.00000
    176      -7.0261      1.00000
    177      -7.0219      1.00000
    178      -7.0044      1.00000
    179      -6.9972      1.00000
    180      -6.9969      1.00000
    181      -5.9916      1.00000
    182      -5.9914      1.00000
    183      -5.9891      1.00000
    184      -5.9887      1.00000
    185      -5.9569      1.00000
    186      -5.9557      1.00000
    187      -5.9505      1.00000
    188      -5.9490      1.00000
    189      -5.9453      1.00000
    190      -5.9447      1.00000
    191      -5.9160      1.00000
    192      -5.9147      1.00000
    193      -5.9028      1.00000
    194      -5.9021      1.00000
    195      -5.8981      1.00000
    196      -5.8975      1.00000
    197      -5.8922      1.00000
    198      -5.8878      1.00000
    199      -5.8848      1.00000
    200      -5.8845      1.00000
    201      -5.8350      1.00000
    202      -5.8312      1.00000
    203      -5.8260      1.00000
    204      -5.8223      1.00000
    205      -5.8215      1.00000
    206      -5.8188      1.00000
    207      -5.8186      1.00000
    208      -5.8142      1.00000
    209      -5.8138      1.00000
    210      -5.8091      1.00000
    211      -5.8088      1.00000
    212      -5.7929      1.00000
    213      -5.7927      1.00000
    214      -5.7835      1.00000
    215      -5.7667      1.00000
    216      -5.7596      1.00000
    217      -5.7561      1.00000
    218      -5.7522      1.00000
    219      -5.7518      1.00000
    220      -5.7508      1.00000
    221      -5.7469      1.00000
    222      -5.7466      1.00000
    223      -5.7411      1.00000
    224      -5.7403      1.00000
    225      -5.7120      1.00000
    226      -5.7113      1.00000
    227      -5.6986      1.00000
    228      -5.6978      1.00000
    229      -5.6915      1.00000
    230      -5.6809      1.00000
    231      -5.6782      1.00000
    232      -5.6748      1.00000
    233      -5.6687      1.00000
    234      -5.6192      1.00000
    235      -5.6191      1.00000
    236      -5.6154      1.00000
    237      -5.6151      1.00000
    238      -5.6126      1.00000
    239      -5.6076      1.00000
    240      -5.6041      1.00000
    241      -5.6000      1.00000
    242      -5.5899      1.00000
    243      -5.5898      1.00000
    244      -5.5850      1.00000
    245      -5.5795      1.00000
    246      -5.5789      1.00000
    247      -5.5713      1.00000
    248      -5.5711      1.00000
    249      -5.5706      1.00000
    250      -5.5627      1.00000
    251      -5.5409      1.00000
    252      -5.5402      1.00000
    253      -5.4764      1.00000
    254      -5.4636      1.00000
    255      -5.4366      1.00000
    256      -5.4361      1.00000
    257      -5.4293      1.00000
    258      -5.4086      1.00000
    259      -5.4083      1.00000
    260      -5.3940      1.00000
    261      -5.3939      1.00000
    262      -5.3855      1.00000
    263      -5.3851      1.00000
    264      -5.3820      1.00000
    265      -5.3816      1.00000
    266      -5.3396      1.00000
    267      -5.3362      1.00000
    268      -5.3359      1.00000
    269      -5.3352      1.00000
    270      -5.3311      1.00000
    271      -5.3310      1.00000
    272      -5.3241      1.00000
    273      -5.3238      1.00000
    274      -5.3235      1.00000
    275      -5.3193      1.00000
    276      -5.3060      1.00000
    277      -5.3021      1.00000
    278      -5.2702      1.00000
    279      -5.2641      1.00000
    280      -5.2629      1.00000
    281      -5.2615      1.00000
    282      -5.2547      1.00000
    283      -5.2532      1.00000
    284      -5.2318      1.00000
    285      -5.1033      1.00000
    286      -5.1027      1.00000
    287      -5.1005      1.00000
    288      -5.1003      1.00000
    289      -4.8751      1.00000
    290      -4.8679      1.00000
    291      -4.8673      1.00000
    292      -4.8605      1.00000
    293      -4.8257      1.00000
    294      -4.8211      1.00000
    295      -4.8207      1.00000
    296      -4.8110      1.00000
    297      -4.8057      1.00000
    298      -4.8053      1.00000
    299      -4.7899      1.00000
    300      -4.7889      1.00000
    301      -4.7858      1.00000
    302      -4.7850      1.00000
    303      -4.7740      1.00000
    304      -4.7738      1.00000
    305      -4.7637      1.00000
    306      -4.7633      1.00000
    307      -4.7593      1.00000
    308      -4.7591      1.00000
    309      -4.7328      1.00000
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 Fermi energy:         0.6423193710

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.8114      1.00000
      2     -19.6872      1.00000
      3     -19.6728      1.00000
      4     -19.6623      1.00000
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    591       2.3913      0.00000
    592       2.3914      0.00000
    593       2.3927      0.00000
    594       2.3943      0.00000
    595       2.3943      0.00000
    596       2.3958      0.00000
    597       2.3994      0.00000
    598       2.4022      0.00000
    599       2.4031      0.00000
    600       2.4054      0.00000
    601       2.4077      0.00000
    602       2.4087      0.00000
    603       2.4088      0.00000
    604       2.4106      0.00000
    605       2.4107      0.00000
    606       2.4304      0.00000
    607       2.4304      0.00000
    608       2.4329      0.00000
    609       2.4330      0.00000
    610       2.4445      0.00000
    611       2.4445      0.00000
    612       2.4500      0.00000
    613       2.4501      0.00000
    614       2.4514      0.00000
    615       2.4519      0.00000
    616       2.4529      0.00000
    617       2.4530      0.00000
    618       2.4555      0.00000
    619       2.4719      0.00000
    620       2.4742      0.00000
    621       2.4746      0.00000
    622       2.4773      0.00000
    623       2.5131      0.00000
    624       2.5150      0.00000
    625       2.5408      0.00000
    626       2.5424      0.00000
    627       2.5441      0.00000
    628       2.5463      0.00000
    629       2.5552      0.00000
    630       2.5583      0.00000
    631       2.5663      0.00000
    632       2.6054      0.00000
    633       2.6061      0.00000
    634       2.6215      0.00000
    635       2.6216      0.00000
    636       2.6238      0.00000
    637       2.6239      0.00000
    638       2.6294      0.00000
    639       2.6294      0.00000
    640       2.6316      0.00000
    641       2.6317      0.00000
    642       2.6412      0.00000
    643       2.6413      0.00000
    644       2.6924      0.00000
    645       2.7032      0.00000
    646       2.7032      0.00000
    647       2.7071      0.00000
    648       2.7106      0.00000
    649       2.9752      0.00000
    650       2.9753      0.00000
    651       2.9789      0.00000
    652       2.9794      0.00000
    653       2.9794      0.00000
    654       2.9842      0.00000
    655       2.9848      0.00000
    656       3.0290      0.00000
    657       3.0291      0.00000
    658       3.0323      0.00000
    659       3.0358      0.00000
    660       3.0362      0.00000
    661       3.0363      0.00000
    662       3.0387      0.00000
    663       3.0388      0.00000
    664       3.0504      0.00000
    665       3.0524      0.00000
    666       3.0528      0.00000
    667       3.0537      0.00000
    668       3.0546      0.00000
    669       3.0546      0.00000
    670       3.0557      0.00000
    671       3.0568      0.00000
    672       3.0771      0.00000
    673       3.0772      0.00000
    674       3.0814      0.00000
    675       3.0815      0.00000
    676       3.0868      0.00000
    677       3.0936      0.00000
    678       3.0936      0.00000
    679       3.0977      0.00000
    680       3.0988      0.00000
    681       3.0990      0.00000
    682       3.1004      0.00000
    683       3.1051      0.00000
    684       3.1052      0.00000
    685       3.1058      0.00000
    686       3.1059      0.00000
    687       3.1500      0.00000
    688       3.1501      0.00000
    689       3.1535      0.00000
    690       3.1535      0.00000
    691       3.1883      0.00000
    692       3.1884      0.00000
    693       3.1918      0.00000
    694       3.1919      0.00000
    695       3.2005      0.00000
    696       3.2035      0.00000
    697       3.2243      0.00000
    698       3.2244      0.00000
    699       3.2253      0.00000
    700       3.2256      0.00000
    701       3.2275      0.00000
    702       3.2291      0.00000
    703       3.2356      0.00000
    704       3.2376      0.00000
    705       3.2424      0.00000
    706       3.2426      0.00000
    707       3.2452      0.00000
    708       3.2461      0.00000
    709       3.2820      0.00000
    710       3.2822      0.00000
    711       3.2831      0.00000
    712       3.2842      0.00000
    713       3.2844      0.00000
    714       3.2855      0.00000
    715       3.2934      0.00000
    716       3.2935      0.00000
    717       3.2943      0.00000
    718       3.2944      0.00000
    719       3.3120      0.00000
    720       3.3125      0.00000
    721       3.3130      0.00000
    722       3.3135      0.00000
    723       3.3155      0.00000
    724       3.3158      0.00000
    725       3.3354      0.00000
    726       3.3356      0.00000
    727       3.3478      0.00000
    728       3.3478      0.00000
    729       3.3479      0.00000
    730       3.3496      0.00000
    731       3.3516      0.00000
    732       3.3517      0.00000
    733       3.3520      0.00000
    734       3.3549      0.00000
    735       3.4045      0.00000
    736       3.4211      0.00000
    737       3.4213      0.00000
    738       3.4222      0.00000
    739       3.4224      0.00000
    740       3.4362      0.00000
    741       3.4364      0.00000
    742       3.4485      0.00000
    743       3.4499      0.00000
    744       3.4517      0.00000
    745       3.4543      0.00000
    746       3.4803      0.00000
    747       3.4804      0.00000
    748       3.4804      0.00000
    749       3.4842      0.00000
    750       3.4892      0.00000
    751       3.4928      0.00000
    752       3.5490      0.00000
    753       3.5491      0.00000
    754       3.5610      0.00000
    755       3.5645      0.00000
    756       3.5930      0.00000
    757       6.4005      0.00000
    758       7.4616      0.00000
    759       7.4786      0.00000
    760       7.5292      0.00000
    761       7.5365      0.00000
    762       8.0223      0.00000
    763       8.0224      0.00000
    764       8.3647      0.00000
    765       8.3689      0.00000
    766       8.3802      0.00000
    767       8.3908      0.00000
    768       8.6183      0.00000
    769       8.6183      0.00000
    770       8.7110      0.00000
    771       8.7112      0.00000
    772       8.7295      0.00000
    773       8.7298      0.00000
    774       8.7962      0.00000
    775       8.7967      0.00000
    776       9.1673      0.00000
    777       9.1676      0.00000
    778       9.1789      0.00000
    779       9.1790      0.00000
    780       9.3164      0.00000
    781       9.3171      0.00000
    782       9.3322      0.00000
    783       9.3327      0.00000
    784       9.5571      0.00000
    785       9.5653      0.00000
    786       9.6005      0.00000
    787       9.6104      0.00000
    788       9.8515      0.00000
    789       9.8519      0.00000
    790       9.8584      0.00000
    791       9.8666      0.00000
    792      10.1303      0.00000
    793      10.1349      0.00000
    794      10.1394      0.00000
    795      10.1397      0.00000
    796      10.4902      0.00000
    797      10.4911      0.00000
    798      10.4976      0.00000
    799      10.4984      0.00000
    800      10.5173      0.00000
    801      10.5682      0.00000
    802      10.5685      0.00000
    803      10.5709      0.00000
    804      10.5800      0.00000
    805      10.5809      0.00000
    806      10.5826      0.00000
    807      10.6014      0.00000
    808      10.6047      0.00000
    809      10.6062      0.00000
    810      10.6173      0.00000
    811      10.6510      0.00000
    812      10.6648      0.00000
    813      10.6884      0.00000
    814      10.6894      0.00000
    815      10.7010      0.00000
    816      10.7020      0.00000
    817      10.7570      0.00000
    818      10.7659      0.00000
    819      10.7677      0.00000
    820      10.7696      0.00000
    821      10.7730      0.00000
    822      10.7759      0.00000
    823      10.7800      0.00000
    824      10.7807      0.00000
    825      10.7986      0.00000
    826      10.8019      0.00000
    827      10.8493      0.00000
    828      10.8498      0.00000
    829      10.8591      0.00000
    830      10.8627      0.00000
    831      10.8728      0.00000
    832      10.8744      0.00000
    833      10.8846      0.00000
    834      10.8854      0.00000
    835      10.9982      0.00000
    836      11.0326      0.00000
    837      11.0583      0.00000
    838      11.0664      0.00000
    839      11.1027      0.00000
    840      11.1047      0.00000
    841      11.1100      0.00000
    842      11.1150      0.00000
    843      11.1184      0.00000
    844      11.1221      0.00000
    845      11.1265      0.00000
    846      11.1373      0.00000
    847      11.1422      0.00000
    848      11.1468      0.00000
    849      11.1533      0.00000
    850      11.1637      0.00000
    851      11.1689      0.00000
    852      11.1717      0.00000
    853      11.1890      0.00000
    854      11.1942      0.00000
    855      11.2086      0.00000
    856      11.2231      0.00000
    857      11.2312      0.00000
    858      11.2748      0.00000
    859      11.2989      0.00000
    860      11.3223      0.00000
    861      11.3268      0.00000
    862      11.3324      0.00000
    863      11.3374      0.00000
    864      11.3408      0.00000
    865      11.3486      0.00000
    866      11.3517      0.00000
    867      11.3557      0.00000
    868      11.3711      0.00000
    869      11.3848      0.00000
    870      11.4073      0.00000
    871      11.4494      0.00000
    872      11.4838      0.00000
    873      11.5335      0.00000
    874      11.5734      0.00000
    875      11.5844      0.00000
    876      11.6529      0.00000
    877      11.7004      0.00000
    878      11.7359      0.00000
    879      11.7918      0.00000
    880      11.8143      0.00000
    881      11.8620      0.00000
    882      11.9273      0.00000
    883      11.9677      0.00000
    884      11.9977      0.00000
    885      12.0186      0.00000
    886      12.0533      0.00000
    887      12.0917      0.00000
    888      12.1156      0.00000
    889      12.1926      0.00000
    890      12.2410      0.00000
    891      12.2766      0.00000
    892      12.3196      0.00000
    893      12.3415      0.00000
    894      12.4247      0.00000
    895      12.4923      0.00000
    896      12.5696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.877  -0.063  -0.085  -0.045  -0.094 -11.262  -0.060  -0.082
 -0.063 -11.145   0.086  -0.147  -0.004  -0.060 -11.521   0.083
 -0.085   0.086 -10.826   0.034   0.098  -0.082   0.083 -11.213
 -0.045  -0.147   0.034 -11.020   0.062  -0.044  -0.143   0.033
 -0.094  -0.004   0.098   0.062 -11.000  -0.091  -0.004   0.095
-11.262  -0.060  -0.082  -0.044  -0.091 -11.609  -0.058  -0.078
 -0.060 -11.521   0.083  -0.143  -0.004  -0.058 -11.860   0.081
 -0.082   0.083 -11.213   0.033   0.095  -0.078   0.081 -11.562
 -0.044  -0.143   0.033 -11.400   0.061  -0.042  -0.139   0.032
 -0.091  -0.004   0.095   0.061 -11.381  -0.088  -0.005   0.093
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.003   0.010   0.006   0.010   0.003  -0.005   0.010   0.006
  0.026  -0.022   0.012   0.011   0.039   0.026  -0.022   0.012
  0.011   0.020   0.052  -0.010  -0.003   0.010   0.020   0.052
  0.038   0.011  -0.016  -0.028  -0.009   0.038   0.010  -0.016
  0.030  -0.030   0.017   0.015   0.052   0.030  -0.030   0.017
  0.015   0.025   0.065  -0.013  -0.004   0.014   0.025   0.065
  0.048   0.015  -0.017  -0.038  -0.013   0.048   0.014  -0.018
 pseudopotential strength for first ion, spin component:           2
 -7.925   0.074   0.261   0.106   0.045  -8.415   0.072   0.253
  0.074  -7.753  -0.070  -0.011   0.003   0.072  -8.248  -0.068
  0.261  -0.070  -8.047   0.014  -0.140   0.253  -0.068  -8.533
  0.106  -0.011   0.014  -7.819  -0.086   0.103  -0.011   0.014
  0.045   0.003  -0.140  -0.086  -7.800   0.044   0.003  -0.135
 -8.415   0.072   0.253   0.103   0.044  -8.863   0.070   0.244
  0.072  -8.248  -0.068  -0.011   0.003   0.070  -8.702  -0.066
  0.253  -0.068  -8.533   0.014  -0.135   0.244  -0.066  -8.978
  0.103  -0.011   0.014  -8.313  -0.083   0.100  -0.010   0.013
  0.044   0.003  -0.135  -0.083  -8.294   0.042   0.003  -0.131
  0.062  -0.012   0.010   0.005  -0.037   0.062  -0.012   0.010
  0.121  -0.024   0.020   0.010  -0.074   0.121  -0.024   0.020
 -0.012   0.032  -0.018  -0.008  -0.048  -0.010   0.029  -0.017
 -0.008  -0.004  -0.033   0.032   0.003  -0.008  -0.003  -0.030
 -0.021  -0.008   0.010   0.037   0.026  -0.018  -0.008   0.009
 -0.019   0.041  -0.023  -0.010  -0.063  -0.017   0.038  -0.022
 -0.010  -0.005  -0.045   0.042   0.003  -0.010  -0.003  -0.041
 -0.028  -0.010   0.016   0.047   0.033  -0.024  -0.010   0.014
 total augmentation occupancy for first ion, spin component:           1
 10.220   0.163   2.474  -1.665   1.877  -8.688   0.024  -1.689   1.964  -1.483  -0.498   0.088  -0.701  -0.216  -0.983   0.107
  0.163  10.609  -0.085  -0.365  -2.616   0.023  -8.418  -0.181   0.449   2.658  -0.142   0.001   0.778  -0.414  -0.119  -0.112
  2.474  -0.085   9.422  -1.630  -1.190  -1.686  -0.180  -8.349   1.440   0.705  -0.021  -0.022  -0.178  -1.284   0.053   0.026
 -1.665  -0.365  -1.630  10.531   0.799   1.962   0.445   1.439  -8.425  -0.985  -0.232   0.027  -0.016   0.536   0.793  -0.001
  1.877  -2.616  -1.190   0.799  11.372  -1.484   2.657   0.712  -0.985  -9.442   0.480  -0.026  -1.116   0.158   0.234   0.166
 -8.688   0.023  -1.686   1.962  -1.484   8.399  -0.204   0.991  -2.262   1.170   0.513  -0.099   0.735   0.197   1.091  -0.112
  0.024  -8.418  -0.180   0.445   2.657  -0.204   7.524   0.428  -0.541  -2.724   0.156  -0.011  -0.818   0.451   0.120   0.130
 -1.689  -0.181  -8.349   1.439   0.712   0.991   0.428   8.458  -1.313  -0.258   0.014   0.019   0.193   1.393  -0.154  -0.031
  1.964   0.449   1.440  -8.425  -0.985  -2.262  -0.541  -1.313   7.615   1.189   0.255  -0.042   0.024  -0.573  -0.854  -0.003
 -1.483   2.658   0.705  -0.985  -9.442   1.170  -2.724  -0.258   1.189   8.786  -0.553   0.057   1.169  -0.143  -0.298  -0.189
 -0.498  -0.142  -0.021  -0.232   0.480   0.513   0.156   0.014   0.255  -0.553   3.277  -0.615   0.106   0.013  -0.016  -0.019
  0.088   0.001  -0.022   0.027  -0.026  -0.099  -0.011   0.019  -0.042   0.057  -0.615   0.142  -0.023   0.000   0.003   0.005
 -0.701   0.778  -0.178  -0.016  -1.116   0.735  -0.818   0.193   0.024   1.169   0.106  -0.023   0.589   0.011   0.041  -0.099
 -0.216  -0.414  -1.284   0.536   0.158   0.197   0.451   1.393  -0.573  -0.143   0.013   0.000   0.011   0.517   0.041  -0.003
 -0.983  -0.119   0.053   0.793   0.234   1.091   0.120  -0.154  -0.854  -0.298  -0.016   0.003   0.041   0.041   0.447  -0.006
  0.107  -0.112   0.026  -0.001   0.166  -0.112   0.130  -0.031  -0.003  -0.189  -0.019   0.005  -0.099  -0.003  -0.006   0.020
  0.012   0.064   0.212  -0.067  -0.014  -0.014  -0.074  -0.242   0.081   0.014   0.000   0.000  -0.003  -0.089  -0.007   0.001
  0.172   0.003  -0.039  -0.120  -0.038  -0.198  -0.008   0.047   0.143   0.054   0.007  -0.001  -0.007  -0.007  -0.079   0.001
 total augmentation occupancy for first ion, spin component:           2
  6.991   0.468   3.036  -0.270   2.024  -4.534  -0.335  -2.366   0.289  -1.636   0.016  -0.018  -0.271  -0.196  -0.161   0.023
  0.468   8.790  -0.660  -0.062  -1.339  -0.337  -5.896   0.497   0.080   1.129  -0.060  -0.020   0.267  -0.118  -0.114  -0.008
  3.036  -0.660   5.556  -1.456  -1.550  -2.362   0.488  -3.421   1.214   1.161  -0.046  -0.014  -0.103  -0.321  -0.148   0.009
 -0.270  -0.062  -1.456   8.505   0.211   0.299   0.079   1.210  -5.690  -0.247  -0.036  -0.016  -0.010   0.257   0.225  -0.005
  2.024  -1.339  -1.550   0.211   8.611  -1.644   1.130   1.171  -0.244  -5.808   0.081   0.063  -0.417   0.114   0.005   0.022
 -4.534  -0.337  -2.362   0.299  -1.644   2.791   0.253   1.872  -0.246   1.306  -0.021   0.016   0.190   0.149   0.088  -0.015
 -0.335  -5.896   0.488   0.079   1.130   0.253   3.849  -0.386  -0.077  -0.911   0.045   0.015  -0.189   0.077   0.084   0.006
 -2.366   0.497  -3.421   1.210   1.171   1.872  -0.386   1.911  -0.975  -0.914   0.033   0.010   0.074   0.207   0.139  -0.009
  0.289   0.080   1.214  -5.690  -0.244  -0.246  -0.077  -0.975   3.709   0.208   0.017   0.011   0.007  -0.183  -0.152   0.003
 -1.636   1.129   1.161  -0.247  -5.808   1.306  -0.911  -0.914   0.208   3.813  -0.045  -0.046   0.299  -0.088   0.009  -0.018
  0.016  -0.060  -0.046  -0.036   0.081  -0.021   0.045   0.033   0.017  -0.045  -0.113   0.064  -0.015   0.002   0.000   0.004
 -0.018  -0.020  -0.014  -0.016   0.063   0.016   0.015   0.010   0.011  -0.046   0.064  -0.014   0.003   0.002   0.001  -0.001
 -0.271   0.267  -0.103  -0.010  -0.417   0.190  -0.189   0.074   0.007   0.299  -0.015   0.003   0.047   0.002   0.000  -0.003
 -0.196  -0.118  -0.321   0.257   0.114   0.149   0.077   0.207  -0.183  -0.088   0.002   0.002   0.002   0.038   0.017  -0.001
 -0.161  -0.114  -0.148   0.225   0.005   0.088   0.084   0.139  -0.152   0.009   0.000   0.001   0.000   0.017   0.016   0.000
  0.023  -0.008   0.009  -0.005   0.022  -0.015   0.006  -0.009   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.003   0.013  -0.006  -0.006  -0.008  -0.000  -0.007   0.004   0.004   0.001  -0.000  -0.001  -0.001  -0.001   0.000
  0.001   0.002   0.002  -0.001   0.014   0.004  -0.002  -0.003   0.000  -0.010   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.496   0.780   6.002   7.279
    2        0.492   0.770   5.993   7.256
    3        0.497   0.782   6.004   7.283
    4        0.493   0.773   5.995   7.262
    5        0.497   0.780   6.003   7.280
    6        0.494   0.774   5.997   7.265
    7        0.493   0.772   5.994   7.259
    8        0.492   0.770   5.993   7.256
    9        0.493   0.773   5.996   7.262
   10        0.493   0.772   5.994   7.259
   11        0.492   0.771   5.993   7.256
   12        0.493   0.773   5.996   7.262
   13        0.494   0.773   5.995   7.262
   14        0.496   0.779   6.002   7.278
   15        0.493   0.773   5.995   7.262
   16        0.497   0.781   6.003   7.281
   17        0.492   0.770   5.993   7.255
   18        0.497   0.782   6.004   7.283
   19        0.496   0.780   6.002   7.278
   20        0.492   0.770   5.993   7.255
   21        0.497   0.782   6.004   7.284
   22        0.493   0.773   5.995   7.262
   23        0.497   0.780   6.003   7.280
   24        0.494   0.774   5.997   7.265
   25        0.493   0.772   5.995   7.260
   26        0.492   0.770   5.993   7.255
   27        0.493   0.773   5.995   7.262
   28        0.493   0.772   5.994   7.259
   29        0.492   0.771   5.994   7.257
   30        0.493   0.773   5.995   7.261
   31        0.493   0.773   5.995   7.261
   32        0.497   0.780   6.003   7.279
   33        0.494   0.773   5.996   7.262
   34        0.497   0.780   6.002   7.279
   35        0.492   0.770   5.993   7.255
   36        0.497   0.781   6.004   7.282
   37        1.603   3.549   0.000   5.152
   38        1.603   3.547   0.000   5.150
   39        1.602   3.546   0.000   5.149
   40        1.603   3.546   0.000   5.148
   41        1.603   3.544   0.000   5.147
   42        1.604   3.546   0.000   5.149
   43        1.601   3.563   0.000   5.164
   44        1.601   3.560   0.000   5.161
   45        1.603   3.550   0.000   5.152
   46        1.603   3.549   0.000   5.152
   47        1.603   3.548   0.000   5.151
   48        1.603   3.546   0.000   5.149
   49        1.603   3.545   0.000   5.148
   50        1.604   3.547   0.000   5.150
   51        1.601   3.560   0.000   5.161
   52        1.601   3.562   0.000   5.163
   53        1.603   3.552   0.000   5.155
   54        1.603   3.546   0.000   5.149
   55        1.603   3.547   0.000   5.150
   56        1.603   3.548   0.000   5.151
   57        1.603   3.546   0.000   5.150
   58        1.604   3.546   0.000   5.149
   59        1.601   3.560   0.000   5.161
   60        1.601   3.560   0.000   5.160
   61        1.603   3.548   0.000   5.151
   62        1.602   3.546   0.000   5.149
   63        1.603   3.547   0.000   5.149
   64        1.602   3.547   0.000   5.150
   65        1.603   3.543   0.000   5.147
   66        1.604   3.544   0.000   5.147
   67        1.601   3.561   0.000   5.162
   68        1.601   3.559   0.000   5.160
   69        1.603   3.547   0.000   5.149
   70        1.602   3.547   0.000   5.150
   71        1.603   3.547   0.000   5.150
   72        1.602   3.546   0.000   5.149
   73        1.604   3.544   0.000   5.148
   74        1.604   3.548   0.000   5.151
   75        1.601   3.560   0.000   5.161
   76        1.601   3.561   0.000   5.162
   77        1.603   3.547   0.000   5.150
   78        1.602   3.547   0.000   5.150
   79        1.603   3.548   0.000   5.151
   80        1.602   3.547   0.000   5.150
   81        1.604   3.548   0.000   5.151
   82        1.603   3.543   0.000   5.146
   83        1.601   3.559   0.000   5.160
   84        1.601   3.560   0.000   5.161
   85        1.603   3.547   0.000   5.149
   86        1.603   3.546   0.000   5.149
   87        1.603   3.550   0.000   5.152
   88        1.603   3.546   0.000   5.149
   89        1.604   3.546   0.000   5.149
   90        1.603   3.545   0.000   5.149
   91        1.601   3.562   0.000   5.163
   92        1.601   3.560   0.000   5.161
   93        1.602   3.546   0.000   5.149
   94        1.603   3.548   0.000   5.151
   95        1.603   3.552   0.000   5.155
   96        1.603   3.547   0.000   5.150
   97        1.604   3.546   0.000   5.149
   98        1.603   3.546   0.000   5.150
   99        1.601   3.559   0.000   5.160
  100        1.601   3.563   0.000   5.164
  101        1.603   3.548   0.000   5.151
  102        1.603   3.546   0.000   5.148
  103        1.603   3.550   0.000   5.152
  104        1.603   3.549   0.000   5.152
  105        1.604   3.546   0.000   5.150
  106        1.603   3.544   0.000   5.147
  107        1.601   3.560   0.000   5.160
  108        1.601   3.560   0.000   5.161
  109        1.603   3.549   0.000   5.152
  110        1.603   3.547   0.000   5.149
  111        1.602   3.546   0.000   5.149
  112        1.603   3.546   0.000   5.148
  113        1.603   3.544   0.000   5.147
  114        1.604   3.545   0.000   5.149
  115        1.601   3.563   0.000   5.164
  116        1.601   3.560   0.000   5.160
  117        1.603   3.550   0.000   5.153
  118        1.603   3.549   0.000   5.152
  119        1.603   3.548   0.000   5.151
  120        1.603   3.546   0.000   5.149
  121        1.603   3.545   0.000   5.149
  122        1.604   3.546   0.000   5.150
  123        1.601   3.560   0.000   5.161
  124        1.601   3.562   0.000   5.163
  125        1.603   3.552   0.000   5.155
  126        1.603   3.546   0.000   5.149
  127        1.603   3.547   0.000   5.150
  128        1.603   3.548   0.000   5.151
  129        1.603   3.546   0.000   5.150
  130        1.604   3.545   0.000   5.149
  131        1.601   3.560   0.000   5.161
  132        1.601   3.559   0.000   5.160
  133        1.603   3.548   0.000   5.150
  134        1.602   3.546   0.000   5.148
  135        1.603   3.547   0.000   5.149
  136        1.602   3.547   0.000   5.150
  137        1.603   3.543   0.000   5.146
  138        1.604   3.544   0.000   5.148
  139        1.601   3.561   0.000   5.162
  140        1.601   3.559   0.000   5.159
  141        1.603   3.547   0.000   5.149
  142        1.602   3.547   0.000   5.150
  143        1.603   3.547   0.000   5.150
  144        1.602   3.546   0.000   5.149
  145        1.603   3.544   0.000   5.147
  146        1.604   3.548   0.000   5.151
  147        1.601   3.560   0.000   5.161
  148        1.601   3.561   0.000   5.162
  149        1.603   3.547   0.000   5.150
  150        1.602   3.547   0.000   5.150
  151        1.603   3.548   0.000   5.151
  152        1.602   3.547   0.000   5.150
  153        1.604   3.548   0.000   5.151
  154        1.603   3.543   0.000   5.146
  155        1.601   3.559   0.000   5.159
  156        1.601   3.560   0.000   5.161
  157        1.603   3.547   0.000   5.149
  158        1.603   3.546   0.000   5.149
  159        1.603   3.550   0.000   5.152
  160        1.603   3.546   0.000   5.149
  161        1.604   3.546   0.000   5.149
  162        1.603   3.545   0.000   5.149
  163        1.601   3.562   0.000   5.163
  164        1.601   3.560   0.000   5.161
  165        1.602   3.546   0.000   5.149
  166        1.603   3.548   0.000   5.151
  167        1.603   3.552   0.000   5.155
  168        1.603   3.547   0.000   5.150
  169        1.604   3.546   0.000   5.149
  170        1.603   3.546   0.000   5.150
  171        1.601   3.559   0.000   5.160
  172        1.601   3.563   0.000   5.164
  173        1.603   3.548   0.000   5.151
  174        1.603   3.546   0.000   5.149
  175        1.603   3.549   0.000   5.152
  176        1.603   3.549   0.000   5.152
  177        1.604   3.546   0.000   5.150
  178        1.603   3.544   0.000   5.147
  179        1.601   3.560   0.000   5.161
  180        1.601   3.560   0.000   5.161
  181        0.657   1.014   0.000   1.671
  182        0.656   1.013   0.000   1.669
  183        0.657   1.015   0.000   1.672
  184        0.657   1.016   0.000   1.673
  185        0.658   1.020   0.000   1.677
  186        0.656   1.013   0.000   1.669
  187        0.656   1.015   0.000   1.671
  188        0.656   1.013   0.000   1.669
  189        0.656   1.013   0.000   1.669
  190        0.656   1.015   0.000   1.671
  191        0.656   1.014   0.000   1.670
  192        0.656   1.014   0.000   1.671
  193        0.656   1.012   0.000   1.668
  194        0.657   1.015   0.000   1.672
  195        0.656   1.013   0.000   1.669
  196        0.658   1.019   0.000   1.677
  197        0.657   1.016   0.000   1.673
  198        0.657   1.014   0.000   1.671
  199        0.657   1.014   0.000   1.671
  200        0.656   1.013   0.000   1.669
  201        0.657   1.015   0.000   1.672
  202        0.657   1.016   0.000   1.673
  203        0.658   1.019   0.000   1.677
  204        0.656   1.013   0.000   1.669
  205        0.656   1.015   0.000   1.671
  206        0.656   1.013   0.000   1.668
  207        0.656   1.013   0.000   1.669
  208        0.656   1.014   0.000   1.671
  209        0.656   1.014   0.000   1.670
  210        0.656   1.014   0.000   1.671
  211        0.656   1.013   0.000   1.669
  212        0.657   1.015   0.000   1.672
  213        0.656   1.013   0.000   1.670
  214        0.658   1.019   0.000   1.677
  215        0.657   1.016   0.000   1.673
  216        0.657   1.014   0.000   1.671
--------------------------------------------------
tot        272.177 575.657 215.9071063.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.071   3.298   3.388
    2        0.020   0.070   3.319   3.409
    3        0.020   0.071   3.295   3.385
    4        0.020   0.070   3.313   3.403
    5        0.020   0.071   3.299   3.390
    6        0.020   0.070   3.310   3.400
    7        0.020   0.070   3.316   3.406
    8        0.020   0.070   3.319   3.409
    9        0.020   0.070   3.314   3.404
   10        0.020   0.070   3.317   3.406
   11        0.020   0.070   3.319   3.409
   12        0.020   0.070   3.314   3.404
   13        0.020   0.070   3.312   3.402
   14        0.020   0.071   3.301   3.391
   15        0.020   0.070   3.312   3.402
   16        0.020   0.071   3.296   3.387
   17        0.020   0.070   3.320   3.410
   18        0.020   0.071   3.295   3.385
   19        0.020   0.071   3.298   3.389
   20        0.020   0.070   3.320   3.410
   21        0.020   0.071   3.294   3.384
   22        0.020   0.070   3.312   3.402
   23        0.020   0.071   3.299   3.390
   24        0.020   0.070   3.310   3.400
   25        0.020   0.070   3.315   3.405
   26        0.020   0.070   3.320   3.410
   27        0.020   0.070   3.315   3.405
   28        0.020   0.070   3.316   3.406
   29        0.020   0.070   3.319   3.408
   30        0.020   0.070   3.315   3.405
   31        0.020   0.070   3.312   3.402
   32        0.020   0.071   3.300   3.390
   33        0.020   0.070   3.311   3.401
   34        0.020   0.071   3.298   3.388
   35        0.020   0.070   3.320   3.410
   36        0.020   0.071   3.295   3.385
   37        0.007   0.093   0.000   0.099
   38        0.007   0.108   0.000   0.115
   39        0.007   0.090   0.000   0.096
   40        0.007   0.103   0.000   0.111
   41        0.009   0.027   0.000   0.036
   42        0.009   0.028   0.000   0.037
   43        0.012   0.114   0.000   0.126
   44        0.012   0.116   0.000   0.127
   45        0.007   0.093   0.000   0.099
   46        0.007   0.108   0.000   0.115
   47        0.007   0.090   0.000   0.096
   48        0.007   0.105   0.000   0.112
   49        0.009   0.029   0.000   0.037
   50        0.009   0.028   0.000   0.037
   51        0.012   0.114   0.000   0.126
   52        0.012   0.115   0.000   0.126
   53        0.007   0.093   0.000   0.099
   54        0.007   0.106   0.000   0.113
   55        0.006   0.090   0.000   0.097
   56        0.007   0.105   0.000   0.112
   57        0.009   0.029   0.000   0.038
   58        0.009   0.028   0.000   0.037
   59        0.012   0.116   0.000   0.127
   60        0.012   0.115   0.000   0.126
   61        0.007   0.088   0.000   0.095
   62        0.007   0.104   0.000   0.111
   63        0.007   0.089   0.000   0.096
   64        0.007   0.104   0.000   0.111
   65        0.008   0.026   0.000   0.035
   66        0.009   0.027   0.000   0.035
   67        0.012   0.115   0.000   0.127
   68        0.012   0.115   0.000   0.127
   69        0.007   0.089   0.000   0.096
   70        0.007   0.105   0.000   0.112
   71        0.007   0.088   0.000   0.094
   72        0.007   0.104   0.000   0.111
   73        0.009   0.027   0.000   0.036
   74        0.009   0.029   0.000   0.037
   75        0.012   0.115   0.000   0.126
   76        0.012   0.115   0.000   0.127
   77        0.007   0.088   0.000   0.095
   78        0.007   0.104   0.000   0.111
   79        0.007   0.088   0.000   0.095
   80        0.007   0.105   0.000   0.112
   81        0.009   0.029   0.000   0.037
   82        0.009   0.026   0.000   0.035
   83        0.012   0.115   0.000   0.127
   84        0.012   0.115   0.000   0.126
   85        0.006   0.090   0.000   0.097
   86        0.007   0.105   0.000   0.112
   87        0.007   0.093   0.000   0.099
   88        0.007   0.106   0.000   0.113
   89        0.009   0.028   0.000   0.037
   90        0.009   0.029   0.000   0.037
   91        0.012   0.115   0.000   0.126
   92        0.012   0.116   0.000   0.127
   93        0.007   0.090   0.000   0.096
   94        0.007   0.105   0.000   0.112
   95        0.007   0.093   0.000   0.099
   96        0.007   0.108   0.000   0.115
   97        0.009   0.028   0.000   0.037
   98        0.009   0.029   0.000   0.037
   99        0.012   0.115   0.000   0.126
  100        0.012   0.114   0.000   0.126
  101        0.007   0.090   0.000   0.096
  102        0.007   0.104   0.000   0.111
  103        0.007   0.093   0.000   0.099
  104        0.007   0.108   0.000   0.115
  105        0.009   0.028   0.000   0.037
  106        0.009   0.027   0.000   0.036
  107        0.012   0.116   0.000   0.127
  108        0.012   0.114   0.000   0.126
  109        0.007   0.093   0.000   0.099
  110        0.007   0.108   0.000   0.115
  111        0.007   0.090   0.000   0.096
  112        0.007   0.103   0.000   0.110
  113        0.009   0.027   0.000   0.036
  114        0.009   0.028   0.000   0.037
  115        0.012   0.114   0.000   0.126
  116        0.012   0.116   0.000   0.127
  117        0.007   0.093   0.000   0.099
  118        0.007   0.108   0.000   0.115
  119        0.007   0.090   0.000   0.096
  120        0.007   0.105   0.000   0.112
  121        0.009   0.029   0.000   0.037
  122        0.009   0.028   0.000   0.037
  123        0.012   0.114   0.000   0.126
  124        0.012   0.115   0.000   0.126
  125        0.007   0.093   0.000   0.099
  126        0.007   0.106   0.000   0.113
  127        0.006   0.090   0.000   0.097
  128        0.007   0.105   0.000   0.112
  129        0.009   0.029   0.000   0.038
  130        0.009   0.028   0.000   0.037
  131        0.012   0.116   0.000   0.127
  132        0.012   0.115   0.000   0.126
  133        0.007   0.088   0.000   0.095
  134        0.007   0.104   0.000   0.111
  135        0.007   0.089   0.000   0.096
  136        0.007   0.104   0.000   0.111
  137        0.008   0.026   0.000   0.035
  138        0.009   0.027   0.000   0.035
  139        0.012   0.115   0.000   0.127
  140        0.012   0.115   0.000   0.127
  141        0.007   0.089   0.000   0.096
  142        0.007   0.104   0.000   0.112
  143        0.007   0.088   0.000   0.094
  144        0.007   0.104   0.000   0.111
  145        0.009   0.027   0.000   0.035
  146        0.009   0.029   0.000   0.037
  147        0.012   0.115   0.000   0.126
  148        0.012   0.115   0.000   0.127
  149        0.007   0.088   0.000   0.095
  150        0.007   0.104   0.000   0.111
  151        0.007   0.088   0.000   0.095
  152        0.007   0.104   0.000   0.112
  153        0.009   0.029   0.000   0.037
  154        0.009   0.026   0.000   0.035
  155        0.012   0.115   0.000   0.127
  156        0.012   0.115   0.000   0.126
  157        0.006   0.090   0.000   0.097
  158        0.007   0.105   0.000   0.112
  159        0.007   0.093   0.000   0.099
  160        0.007   0.106   0.000   0.113
  161        0.009   0.028   0.000   0.037
  162        0.009   0.029   0.000   0.037
  163        0.012   0.114   0.000   0.126
  164        0.012   0.116   0.000   0.127
  165        0.007   0.090   0.000   0.096
  166        0.007   0.105   0.000   0.112
  167        0.007   0.093   0.000   0.099
  168        0.007   0.108   0.000   0.115
  169        0.009   0.028   0.000   0.037
  170        0.009   0.029   0.000   0.038
  171        0.012   0.115   0.000   0.126
  172        0.012   0.114   0.000   0.126
  173        0.007   0.090   0.000   0.096
  174        0.007   0.104   0.000   0.111
  175        0.007   0.093   0.000   0.099
  176        0.007   0.108   0.000   0.115
  177        0.009   0.028   0.000   0.037
  178        0.009   0.027   0.000   0.036
  179        0.012   0.116   0.000   0.127
  180        0.012   0.114   0.000   0.126
  181        0.012   0.027   0.000   0.039
  182        0.012   0.027   0.000   0.039
  183        0.012   0.027   0.000   0.039
  184        0.012   0.028   0.000   0.039
  185        0.012   0.028   0.000   0.039
  186        0.012   0.027   0.000   0.039
  187        0.012   0.028   0.000   0.039
  188        0.012   0.027   0.000   0.039
  189        0.012   0.027   0.000   0.039
  190        0.012   0.028   0.000   0.040
  191        0.012   0.028   0.000   0.040
  192        0.012   0.028   0.000   0.039
  193        0.012   0.027   0.000   0.039
  194        0.012   0.027   0.000   0.039
  195        0.012   0.027   0.000   0.039
  196        0.012   0.028   0.000   0.039
  197        0.012   0.028   0.000   0.039
  198        0.012   0.027   0.000   0.039
  199        0.012   0.027   0.000   0.039
  200        0.012   0.027   0.000   0.039
  201        0.012   0.027   0.000   0.039
  202        0.012   0.028   0.000   0.039
  203        0.012   0.028   0.000   0.039
  204        0.012   0.027   0.000   0.039
  205        0.012   0.028   0.000   0.039
  206        0.012   0.027   0.000   0.039
  207        0.012   0.027   0.000   0.039
  208        0.012   0.028   0.000   0.040
  209        0.012   0.028   0.000   0.040
  210        0.012   0.028   0.000   0.039
  211        0.012   0.027   0.000   0.039
  212        0.012   0.027   0.000   0.039
  213        0.012   0.027   0.000   0.039
  214        0.012   0.028   0.000   0.039
  215        0.012   0.028   0.000   0.039
  216        0.012   0.027   0.000   0.039
--------------------------------------------------
tot          2.351  15.698 119.138 137.187

    CHARGE:  cpu time      0.1048: real time      0.1049
    FORLOC:  cpu time      0.0252: real time      0.0252
    FORNL :  cpu time      0.9884: real time      0.9892
    STRESS:  cpu time      7.3982: real time      7.4039
    FORCOR:  cpu time      1.1256: real time      1.1262
    FORHAR:  cpu time      0.0313: real time      0.0318
    MIXING:  cpu time      0.0033: real time      0.0033
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3098.12101  3098.12101  3098.12101
  Ewald  -22114.16565-17265.95725-18599.69626    -0.10199    -0.11863   870.82055
  Hartree  8735.49859 11122.08737 10681.23193    -0.10718    -0.04631   500.91106
  E(xc)   -6624.08979 -6623.53485 -6625.39889    -0.00030     0.00235     6.07254
  Local   -5419.97686-12675.51173-10856.39679     0.22208     0.15286 -1485.06527
  n-local -2836.16337 -2814.48833 -2805.68195     0.00477    -0.00569   -19.07646
  augment  2439.61602  2434.95823  2420.51775    -0.00241     0.00165    15.89585
  Kinetic 22667.88180 22683.09748 22644.27297     0.00446     0.01639   116.26559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -53.27824   -41.22807   -43.03023     0.01943     0.00261     5.82386
  in kB     -30.23981   -23.40034   -24.42322     0.01103     0.00148     3.30552
  external pressure =      -26.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2822.81
      direct lattice vectors                 reciprocal lattice vectors
    11.974187799 -0.000010928  0.218021380     0.083538713  0.000000077 -0.001413809
    -0.000015277 15.940887543 -0.000037702     0.000000055  0.062731764  0.000000147
     0.250356996 -0.000034893 14.793013805    -0.001231205  0.000000159  0.067620314

  length of vectors
    11.976172459 15.940887543 14.795132174     0.083550676  0.062731764  0.067631522


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E+02 0.365E+02 0.575E+01   0.112E+02 -.363E+02 -.601E+01   0.145E+01 -.139E+00 0.223E+00   0.151E-03 0.592E-02 -.118E-02
   -.127E+02 -.375E+02 0.677E+01   0.114E+02 0.373E+02 -.708E+01   0.148E+01 0.177E+00 0.241E+00   0.185E-02 -.259E-02 -.462E-04
   -.117E+02 0.367E+02 0.690E+01   0.103E+02 -.364E+02 -.715E+01   0.146E+01 -.122E+00 0.198E+00   0.506E-03 0.476E-02 0.139E-03
   -.126E+02 -.372E+02 0.646E+01   0.113E+02 0.370E+02 -.678E+01   0.145E+01 0.173E+00 0.264E+00   0.193E-02 -.258E-02 -.155E-02
   -.127E+02 0.369E+02 0.701E+01   0.113E+02 -.367E+02 -.729E+01   0.148E+01 -.151E+00 0.177E+00   0.788E-03 0.462E-02 0.936E-04
   -.116E+02 -.369E+02 0.646E+01   0.102E+02 0.367E+02 -.674E+01   0.145E+01 0.156E+00 0.249E+00   0.518E-03 -.389E-02 -.905E-03
   -.123E+02 0.415E+02 0.701E+01   0.110E+02 -.413E+02 -.730E+01   0.143E+01 -.196E+00 0.254E+00   0.391E-03 0.606E-02 0.457E-03
   -.115E+02 -.409E+02 0.649E+01   0.101E+02 0.406E+02 -.681E+01   0.140E+01 0.186E+00 0.269E+00   0.225E-02 -.596E-02 -.389E-03
   -.113E+02 0.413E+02 0.681E+01   0.995E+01 -.411E+02 -.709E+01   0.140E+01 -.195E+00 0.259E+00   0.200E-02 0.661E-02 -.902E-03
   -.124E+02 -.414E+02 0.704E+01   0.111E+02 0.411E+02 -.733E+01   0.143E+01 0.195E+00 0.254E+00   0.212E-02 -.729E-02 -.663E-03
   -.114E+02 0.408E+02 0.653E+01   0.101E+02 -.406E+02 -.685E+01   0.140E+01 -.186E+00 0.267E+00   0.199E-02 0.638E-02 -.452E-03
   -.113E+02 -.413E+02 0.679E+01   0.997E+01 0.410E+02 -.706E+01   0.140E+01 0.197E+00 0.259E+00   0.170E-02 -.594E-02 0.260E-03
   -.126E+02 0.371E+02 0.637E+01   0.112E+02 -.369E+02 -.668E+01   0.145E+01 -.171E+00 0.262E+00   0.127E-02 0.315E-02 -.151E-02
   -.127E+02 -.369E+02 0.695E+01   0.113E+02 0.367E+02 -.723E+01   0.148E+01 0.155E+00 0.177E+00   0.624E-03 -.519E-02 -.122E-02
   -.116E+02 0.369E+02 0.651E+01   0.102E+02 -.366E+02 -.679E+01   0.145E+01 -.161E+00 0.248E+00   0.142E-02 0.263E-02 0.361E-03
   -.124E+02 -.366E+02 0.584E+01   0.111E+02 0.364E+02 -.610E+01   0.145E+01 0.135E+00 0.223E+00   -.180E-03 -.529E-02 -.205E-03
   -.127E+02 0.375E+02 0.682E+01   0.113E+02 -.373E+02 -.713E+01   0.148E+01 -.178E+00 0.239E+00   0.141E-02 0.272E-02 -.881E-03
   -.116E+02 -.366E+02 0.688E+01   0.102E+02 0.364E+02 -.713E+01   0.146E+01 0.120E+00 0.199E+00   0.657E-03 -.393E-02 0.244E-03
   -.124E+02 0.365E+02 0.577E+01   0.112E+02 -.363E+02 -.603E+01   0.145E+01 -.139E+00 0.222E+00   0.370E-03 0.575E-02 -.202E-03
   -.127E+02 -.376E+02 0.683E+01   0.113E+02 0.373E+02 -.715E+01   0.148E+01 0.179E+00 0.240E+00   0.106E-02 -.273E-02 0.406E-03
   -.116E+02 0.367E+02 0.682E+01   0.103E+02 -.365E+02 -.707E+01   0.146E+01 -.119E+00 0.201E+00   -.178E-03 0.443E-02 0.383E-03
   -.125E+02 -.372E+02 0.640E+01   0.112E+02 0.370E+02 -.671E+01   0.145E+01 0.172E+00 0.264E+00   -.581E-03 -.348E-02 -.180E-02
   -.127E+02 0.369E+02 0.705E+01   0.113E+02 -.367E+02 -.733E+01   0.148E+01 -.151E+00 0.177E+00   0.456E-03 0.479E-02 -.961E-03
   -.115E+02 -.369E+02 0.649E+01   0.101E+02 0.367E+02 -.677E+01   0.145E+01 0.157E+00 0.248E+00   0.150E-02 -.318E-02 -.832E-03
   -.123E+02 0.415E+02 0.699E+01   0.110E+02 -.413E+02 -.727E+01   0.143E+01 -.195E+00 0.255E+00   0.286E-02 0.627E-02 -.122E-03
   -.114E+02 -.409E+02 0.649E+01   0.100E+02 0.406E+02 -.680E+01   0.140E+01 0.189E+00 0.266E+00   0.264E-02 -.523E-02 -.277E-02
   -.113E+02 0.413E+02 0.682E+01   0.997E+01 -.411E+02 -.710E+01   0.140E+01 -.196E+00 0.260E+00   0.192E-02 0.633E-02 -.625E-03
   -.123E+02 -.414E+02 0.704E+01   0.110E+02 0.411E+02 -.733E+01   0.143E+01 0.195E+00 0.254E+00   0.223E-02 -.629E-02 0.490E-03
   -.114E+02 0.408E+02 0.651E+01   0.100E+02 -.405E+02 -.683E+01   0.140E+01 -.184E+00 0.266E+00   0.278E-02 0.596E-02 -.261E-03
   -.113E+02 -.413E+02 0.679E+01   0.990E+01 0.411E+02 -.706E+01   0.140E+01 0.197E+00 0.259E+00   0.177E-02 -.529E-02 0.120E-02
   -.125E+02 0.372E+02 0.636E+01   0.112E+02 -.369E+02 -.667E+01   0.145E+01 -.172E+00 0.263E+00   0.381E-03 0.327E-02 -.208E-02
   -.127E+02 -.370E+02 0.692E+01   0.113E+02 0.367E+02 -.719E+01   0.148E+01 0.153E+00 0.178E+00   0.169E-02 -.561E-02 -.705E-03
   -.116E+02 0.369E+02 0.655E+01   0.102E+02 -.366E+02 -.682E+01   0.145E+01 -.160E+00 0.248E+00   0.149E-02 0.293E-02 0.602E-03
   -.124E+02 -.365E+02 0.584E+01   0.112E+02 0.363E+02 -.610E+01   0.145E+01 0.138E+00 0.223E+00   0.285E-03 -.505E-02 -.250E-03
   -.127E+02 0.375E+02 0.676E+01   0.113E+02 -.372E+02 -.708E+01   0.148E+01 -.176E+00 0.240E+00   0.193E-02 0.309E-02 -.687E-03
   -.116E+02 -.366E+02 0.686E+01   0.102E+02 0.364E+02 -.711E+01   0.146E+01 0.121E+00 0.199E+00   0.837E-03 -.493E-02 -.262E-03
   -.809E+02 0.158E+02 -.992E+02   0.106E+03 -.242E+02 0.107E+03   -.254E+02 0.840E+01 -.819E+01   -.391E-02 0.693E-02 0.128E-01
   0.860E+02 0.891E+02 0.692E+02   -.110E+03 -.915E+02 -.856E+02   0.244E+02 0.247E+01 0.165E+02   0.342E-02 -.159E-01 -.262E-02
   -.797E+02 -.161E+02 -.988E+02   0.105E+03 0.243E+02 0.107E+03   -.253E+02 -.813E+01 -.833E+01   -.425E-02 -.607E-02 0.107E-01
   0.871E+02 -.884E+02 0.688E+02   -.112E+03 0.906E+02 -.852E+02   0.246E+02 -.238E+01 0.165E+02   0.383E-02 0.216E-01 -.234E-02
   -.113E+03 -.501E+01 0.640E+02   0.127E+03 0.222E+02 -.787E+02   -.136E+02 -.172E+02 0.147E+02   0.155E-01 -.183E-01 -.422E-02
   -.114E+03 0.218E+01 0.648E+02   0.128E+03 -.191E+02 -.797E+02   -.135E+02 0.170E+02 0.148E+02   0.813E-02 0.124E-01 -.181E-02
   0.116E+03 -.500E+02 -.392E+02   -.128E+03 0.529E+02 0.627E+02   0.125E+02 -.296E+01 -.236E+02   -.933E-02 0.861E-02 -.101E-01
   0.114E+03 0.474E+02 -.396E+02   -.127E+03 -.498E+02 0.632E+02   0.124E+02 0.249E+01 -.237E+02   -.145E-01 -.972E-02 -.127E-01
   -.802E+02 0.157E+02 -.991E+02   0.105E+03 -.241E+02 0.107E+03   -.252E+02 0.841E+01 -.814E+01   -.428E-02 0.612E-02 0.144E-01
   0.867E+02 0.896E+02 0.697E+02   -.111E+03 -.920E+02 -.862E+02   0.244E+02 0.244E+01 0.164E+02   0.300E-02 -.175E-01 -.132E-02
   -.807E+02 -.163E+02 -.978E+02   0.106E+03 0.245E+02 0.106E+03   -.253E+02 -.812E+01 -.827E+01   -.333E-02 -.548E-02 0.198E-01
   0.870E+02 -.885E+02 0.692E+02   -.112E+03 0.908E+02 -.857E+02   0.245E+02 -.245E+01 0.165E+02   0.554E-02 0.202E-01 -.431E-02
   -.114E+03 -.443E+01 0.646E+02   0.127E+03 0.216E+02 -.793E+02   -.135E+02 -.172E+02 0.147E+02   0.935E-02 -.138E-01 -.234E-02
   -.115E+03 0.133E+01 0.654E+02   0.128E+03 -.182E+02 -.802E+02   -.135E+02 0.170E+02 0.148E+02   0.109E-01 0.139E-01 -.150E-02
   0.116E+03 -.501E+02 -.383E+02   -.129E+03 0.531E+02 0.618E+02   0.125E+02 -.304E+01 -.237E+02   -.111E-01 0.878E-02 -.104E-01
   0.115E+03 0.477E+02 -.393E+02   -.127E+03 -.501E+02 0.629E+02   0.124E+02 0.242E+01 -.236E+02   -.123E-01 -.875E-02 -.114E-01
   -.811E+02 0.158E+02 -.993E+02   0.106E+03 -.243E+02 0.107E+03   -.252E+02 0.842E+01 -.815E+01   -.468E-02 0.672E-02 0.210E-01
   0.864E+02 0.897E+02 0.693E+02   -.111E+03 -.921E+02 -.857E+02   0.245E+02 0.244E+01 0.165E+02   0.375E-02 -.214E-01 -.337E-02
   -.806E+02 -.162E+02 -.986E+02   0.106E+03 0.243E+02 0.107E+03   -.254E+02 -.810E+01 -.836E+01   -.354E-02 -.653E-02 0.174E-01
   0.878E+02 -.887E+02 0.688E+02   -.112E+03 0.910E+02 -.851E+02   0.245E+02 -.240E+01 0.164E+02   0.293E-02 0.144E-01 -.918E-03
   -.114E+03 -.429E+01 0.644E+02   0.128E+03 0.214E+02 -.790E+02   -.136E+02 -.172E+02 0.146E+02   0.101E-01 -.141E-01 -.133E-02
   -.114E+03 0.162E+01 0.651E+02   0.128E+03 -.185E+02 -.800E+02   -.135E+02 0.170E+02 0.149E+02   0.145E-01 0.171E-01 -.405E-02
   0.115E+03 -.500E+02 -.389E+02   -.128E+03 0.529E+02 0.626E+02   0.125E+02 -.299E+01 -.238E+02   -.148E-01 0.959E-02 -.127E-01
   0.115E+03 0.476E+02 -.394E+02   -.127E+03 -.500E+02 0.629E+02   0.124E+02 0.249E+01 -.237E+02   -.778E-02 -.760E-02 -.839E-02
   -.809E+02 0.181E+02 -.987E+02   0.106E+03 -.259E+02 0.107E+03   -.255E+02 0.779E+01 -.822E+01   -.407E-02 0.662E-02 0.104E-01
   0.858E+02 0.859E+02 0.688E+02   -.110E+03 -.879E+02 -.851E+02   0.243E+02 0.212E+01 0.164E+02   0.151E-02 -.141E-01 -.633E-03
   -.802E+02 -.177E+02 -.990E+02   0.106E+03 0.255E+02 0.107E+03   -.254E+02 -.777E+01 -.821E+01   -.472E-02 -.744E-02 0.170E-01
   0.863E+02 -.853E+02 0.687E+02   -.111E+03 0.872E+02 -.850E+02   0.243E+02 -.196E+01 0.164E+02   0.380E-02 0.224E-01 -.424E-02
   -.115E+03 -.805E+01 0.647E+02   0.128E+03 0.251E+02 -.795E+02   -.136E+02 -.171E+02 0.148E+02   0.921E-02 -.136E-01 -.278E-02
   -.115E+03 0.814E+01 0.651E+02   0.129E+03 -.251E+02 -.800E+02   -.136E+02 0.171E+02 0.149E+02   0.681E-02 0.134E-01 -.846E-03
   0.115E+03 -.452E+02 -.395E+02   -.127E+03 0.480E+02 0.633E+02   0.122E+02 -.287E+01 -.238E+02   -.779E-02 0.774E-02 -.845E-02
   0.114E+03 0.452E+02 -.397E+02   -.127E+03 -.481E+02 0.634E+02   0.122E+02 0.294E+01 -.238E+02   -.148E-01 -.106E-01 -.126E-01
   -.802E+02 0.177E+02 -.990E+02   0.106E+03 -.255E+02 0.107E+03   -.254E+02 0.777E+01 -.822E+01   -.319E-02 0.806E-02 0.144E-01
   0.862E+02 0.860E+02 0.689E+02   -.111E+03 -.880E+02 -.852E+02   0.243E+02 0.202E+01 0.163E+02   0.312E-02 -.177E-01 -.229E-02
   -.806E+02 -.172E+02 -.981E+02   0.106E+03 0.249E+02 0.106E+03   -.254E+02 -.766E+01 -.821E+01   -.357E-02 -.887E-02 0.205E-01
   0.858E+02 -.858E+02 0.689E+02   -.110E+03 0.879E+02 -.852E+02   0.243E+02 -.211E+01 0.164E+02   0.237E-02 0.130E-01 -.800E-03
   -.115E+03 -.813E+01 0.651E+02   0.129E+03 0.251E+02 -.800E+02   -.136E+02 -.171E+02 0.149E+02   0.109E-01 -.166E-01 -.249E-02
   -.115E+03 0.882E+01 0.651E+02   0.129E+03 -.260E+02 -.799E+02   -.136E+02 0.172E+02 0.148E+02   0.101E-01 0.159E-01 -.181E-02
   0.115E+03 -.451E+02 -.395E+02   -.127E+03 0.480E+02 0.631E+02   0.122E+02 -.292E+01 -.237E+02   -.967E-02 0.924E-02 -.109E-01
   0.115E+03 0.452E+02 -.395E+02   -.127E+03 -.480E+02 0.633E+02   0.122E+02 0.285E+01 -.238E+02   -.538E-02 -.824E-02 -.789E-02
   -.805E+02 0.172E+02 -.982E+02   0.106E+03 -.249E+02 0.106E+03   -.254E+02 0.766E+01 -.820E+01   -.472E-02 0.778E-02 0.172E-01
   0.863E+02 0.854E+02 0.687E+02   -.111E+03 -.873E+02 -.850E+02   0.243E+02 0.197E+01 0.164E+02   0.407E-02 -.185E-01 -.299E-02
   -.809E+02 -.181E+02 -.986E+02   0.106E+03 0.259E+02 0.107E+03   -.255E+02 -.781E+01 -.822E+01   -.327E-02 -.698E-02 0.830E-02
   0.862E+02 -.861E+02 0.688E+02   -.110E+03 0.881E+02 -.851E+02   0.243E+02 -.204E+01 0.163E+02   0.329E-02 0.207E-01 -.231E-02
   -.115E+03 -.889E+01 0.650E+02   0.129E+03 0.261E+02 -.798E+02   -.136E+02 -.172E+02 0.147E+02   0.822E-02 -.138E-01 -.158E-03
   -.115E+03 0.803E+01 0.647E+02   0.128E+03 -.251E+02 -.795E+02   -.136E+02 0.171E+02 0.148E+02   0.118E-01 0.169E-01 -.317E-02
   0.114E+03 -.452E+02 -.397E+02   -.127E+03 0.480E+02 0.634E+02   0.122E+02 -.292E+01 -.238E+02   -.115E-01 0.110E-01 -.105E-01
   0.115E+03 0.451E+02 -.396E+02   -.127E+03 -.480E+02 0.632E+02   0.122E+02 0.293E+01 -.237E+02   -.124E-01 -.104E-01 -.110E-01
   -.805E+02 0.162E+02 -.987E+02   0.106E+03 -.243E+02 0.107E+03   -.254E+02 0.811E+01 -.837E+01   -.247E-02 0.503E-02 0.759E-02
   0.869E+02 0.886E+02 0.692E+02   -.112E+03 -.909E+02 -.856E+02   0.245E+02 0.246E+01 0.165E+02   0.289E-02 -.112E-01 -.103E-02
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   0.561E+01 0.181E+02 -.988E+00   -.553E+01 -.165E+02 0.186E+01   -.513E-01 -.154E+01 -.852E+00   -.861E-03 -.443E-02 -.303E-03
   0.561E+01 -.193E+02 -.177E+01   -.558E+01 0.177E+02 0.249E+01   -.703E-01 0.170E+01 -.706E+00   -.322E-03 0.275E-02 -.201E-02
   0.613E+01 0.187E+02 -.601E+00   -.595E+01 -.171E+02 0.147E+01   -.154E+00 -.164E+01 -.839E+00   -.995E-03 -.317E-03 0.181E-02
   0.580E+01 -.191E+02 -.146E+01   -.573E+01 0.175E+02 0.220E+01   -.141E+00 0.159E+01 -.710E+00   -.841E-03 0.158E-02 0.530E-03
   0.667E+01 0.185E+02 -.116E+01   -.646E+01 -.170E+02 0.203E+01   -.208E+00 -.160E+01 -.813E+00   0.831E-04 -.325E-02 -.381E-03
   0.707E+01 -.160E+02 -.140E+01   -.687E+01 0.144E+02 0.227E+01   -.196E+00 0.168E+01 -.822E+00   0.207E-03 0.393E-02 -.134E-02
   0.654E+01 0.156E+02 -.139E+01   -.638E+01 -.140E+02 0.228E+01   -.168E+00 -.155E+01 -.839E+00   0.876E-03 -.224E-02 -.312E-03
   0.646E+01 -.157E+02 -.140E+01   -.630E+01 0.141E+02 0.228E+01   -.156E+00 0.157E+01 -.823E+00   -.108E-02 0.393E-02 0.116E-04
   0.691E+01 0.162E+02 -.538E+00   -.670E+01 -.145E+02 0.150E+01   -.189E+00 -.166E+01 -.961E+00   -.132E-02 -.595E-02 -.188E-03
   0.693E+01 -.162E+02 -.593E+00   -.672E+01 0.145E+02 0.155E+01   -.202E+00 0.166E+01 -.955E+00   0.286E-03 0.443E-02 0.891E-03
   0.707E+01 0.161E+02 -.131E+01   -.687E+01 -.145E+02 0.219E+01   -.208E+00 -.171E+01 -.838E+00   0.634E-03 -.356E-02 0.373E-03
   0.657E+01 -.185E+02 -.113E+01   -.638E+01 0.169E+02 0.200E+01   -.194E+00 0.159E+01 -.827E+00   0.432E-03 0.231E-02 -.119E-02
   0.558E+01 0.193E+02 -.170E+01   -.555E+01 -.177E+02 0.243E+01   -.652E-01 -.171E+01 -.720E+00   -.150E-02 -.247E-02 -.106E-02
   0.567E+01 -.181E+02 -.892E+00   -.558E+01 0.166E+02 0.177E+01   -.595E-01 0.154E+01 -.855E+00   -.338E-03 0.249E-02 0.378E-03
   0.580E+01 0.190E+02 -.149E+01   -.574E+01 -.175E+02 0.221E+01   -.137E+00 -.158E+01 -.700E+00   0.704E-04 -.236E-02 0.186E-02
   0.605E+01 -.188E+02 -.599E+00   -.588E+01 0.171E+02 0.147E+01   -.154E+00 0.166E+01 -.840E+00   -.182E-03 0.266E-02 0.128E-02
   0.605E+01 0.194E+02 -.165E+01   -.599E+01 -.178E+02 0.237E+01   -.124E+00 -.177E+01 -.680E+00   0.772E-03 -.189E-02 -.301E-03
 -----------------------------------------------------------------------------------------------
   0.290E+02 0.114E-01 0.429E+02   0.863E-12 0.209E-11 0.131E-11   -.299E+02 0.116E-02 -.473E+02   0.138E-01 -.197E-02 -.569E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58094      3.53649      2.24065         0.112983      0.085603     -0.035587
      4.62250      1.77689      4.76278         0.036452     -0.095420     -0.081368
      1.66507      3.53150      7.17350         0.028558      0.151932     -0.051485
      4.70271      1.77630      9.69494         0.070604     -0.091631     -0.065561
      1.75190      3.53473     12.10253         0.019020      0.087230     -0.111529
      4.79006      1.77793     14.62584        -0.017311     -0.108192     -0.039413
      1.59141      8.85899      2.24074         0.017312      0.079697     -0.045153
      4.62652      7.08229      4.76353        -0.000044     -0.106729     -0.063310
      1.67523      8.86025      7.17288        -0.025938      0.068157     -0.029665
      4.71004      7.08199      9.69178         0.024040     -0.083178     -0.047016
      1.75821      8.85853     12.10551        -0.002322      0.106796     -0.067838
      4.79398      7.08065     14.62374        -0.027648     -0.071981     -0.027770
      1.58396     14.16441      2.24346         0.070077      0.092961     -0.055463
      4.62014     12.40590      4.76034         0.018693     -0.079648     -0.103849
      1.67142     14.16284      7.17480        -0.021324      0.108099     -0.037224
      4.69976     12.40453      9.69195         0.110842     -0.089606     -0.043679
      1.75430     14.16385     12.10480         0.030498      0.096879     -0.084212
      4.78357     12.40938     14.62455         0.028417     -0.153883     -0.054885
      7.56814      3.53645      2.34973         0.106403      0.084954     -0.038446
     10.60972      1.77686      4.87183         0.032865     -0.093327     -0.083802
      7.65199      3.53161      7.28263         0.029752      0.148661     -0.051770
     10.68982      1.77637      9.80378         0.069080     -0.090920     -0.062337
      7.73906      3.53475     12.21161         0.014766      0.088328     -0.112965
     10.77734      1.77806     14.73480        -0.023423     -0.110488     -0.038944
      7.57855      8.85898      2.34972         0.013978      0.081770     -0.042037
     10.61388      7.08228      4.87243        -0.006498     -0.103612     -0.062064
      7.66242      8.86028      7.28180        -0.029085      0.066752     -0.027678
     10.69745      7.08204      9.80084         0.014500     -0.083719     -0.047672
      7.74538      8.85847     12.21453        -0.006713      0.110257     -0.069297
     10.78120      7.08063     14.73267        -0.031466     -0.072397     -0.025388
      7.57114     14.16438      2.35257         0.065478      0.092643     -0.057433
     10.60723     12.40591      4.86935         0.019171     -0.081941     -0.102341
      7.65857     14.16287      7.28395        -0.023680      0.106006     -0.040150
     10.68699     12.40449      9.80084         0.107224     -0.088654     -0.042716
      7.74130     14.16384     12.21378         0.031948      0.100902     -0.083602
     10.77085     12.40940     14.73350         0.024685     -0.154051     -0.054270
      1.41267      3.78798      3.99530         0.056083     -0.040639      0.056639
      1.70900      1.80658      1.78278        -0.021183      0.032301      0.070174
      4.36104      1.51892      1.58637        -0.013693      0.039836      0.045446
      4.75200      3.50990      4.29984        -0.016359     -0.096035      0.104509
     11.87034      0.61187      4.46846        -0.069356     -0.094628      0.002294
      2.83626      4.69960      1.83664        -0.024557      0.091701     -0.016407
      0.15086      4.16779      1.35861        -0.061791     -0.019826     -0.017527
      3.17762      1.15378      3.88350         0.004883      0.032170     -0.069736
      1.49033      3.78512      8.92565         0.065625     -0.039019      0.094111
      1.79447      1.80514      6.71491        -0.061307     -0.006576      0.033831
      4.44326      1.51573      6.51601         0.046317      0.063371      0.009179
      4.83221      3.50890      9.23472        -0.047829     -0.100168      0.095600
     11.94762      0.60980      9.40074        -0.052901     -0.076143     -0.008889
      2.91497      4.69739      6.77118         0.010702      0.111103     -0.025663
      0.23144      4.16809      6.29403        -0.046778     -0.033032     -0.098189
      3.26394      1.15582      8.81017        -0.025534      0.026657     -0.011433
      1.57440      3.78917     13.85262         0.130412     -0.057233      0.081224
      1.87788      1.80598     11.64143         0.011874     -0.000427      0.077479
      4.53060      1.51761     11.44923         0.014284      0.061707      0.020294
      4.91917      3.50838     14.16723        -0.073676     -0.071323      0.054771
     12.03322      0.61244     14.33449        -0.023234     -0.091404     -0.024064
      3.00414      4.69741     11.69520         0.002117      0.126478     -0.017247
      0.31224      4.16868     11.22785        -0.026688     -0.028895     -0.089825
      3.34746      1.15480     13.74344        -0.012956      0.035199     -0.074839
      1.41597      9.12813      3.99338         0.048355     -0.031856      0.007695
      1.71980      7.12650      1.78282         0.019504      0.045702      0.081771
      4.36774      6.81418      1.58386         0.004734      0.021873      0.035905
      4.75842      8.81391      4.30266        -0.016307     -0.049777      0.070298
     11.87585      5.92340      4.46403        -0.021962     -0.099847      0.004904
      2.85088     10.02028      1.83497        -0.019251      0.088127     -0.004651
      0.14884      9.49136      1.36252        -0.003086     -0.032267     -0.011963
      3.18231      6.44911      3.88466         0.016771      0.041075     -0.077049
      1.49937      9.12697      8.92588         0.005553     -0.021412      0.037027
      1.80356      7.12816      6.71711        -0.017584      0.036392      0.055245
      4.44863      6.80984      6.51497         0.012257      0.016105      0.027957
      4.83864      8.81450      9.23387         0.013983     -0.047248      0.079549
     11.95662      5.92035      9.39507        -0.019303     -0.083693     -0.004449
      2.93393     10.02040      6.76866         0.001847      0.013163     -0.047640
      0.23478      9.49296      6.29131        -0.002474     -0.030249     -0.044113
      3.26762      6.44990      8.81336        -0.003234      0.032901     -0.002197
      1.58031      9.13087     13.85686         0.014353     -0.017697      0.030295
      1.89013      7.12695     11.64472        -0.014513      0.047107      0.070251
      4.53466      6.81331     11.44452         0.047741      0.030055      0.008017
      4.92197      8.81265     14.16790        -0.007722     -0.029370      0.058974
     12.03979      5.92016     14.32889         0.000560     -0.009321     -0.052023
      3.02033     10.01731     11.69716        -0.021491      0.101609      0.003594
      0.31369      9.49138     11.22658         0.019531     -0.039560     -0.074984
      3.35335      6.44765     13.74227         0.000732      0.032430     -0.040218
      1.41218     14.42264      3.99798        -0.001198     -0.054932      0.026200
      1.71347     12.43197      1.78367        -0.046008      0.094049      0.093858
      4.35883     12.15563      1.58364         0.060370      0.036404      0.096536
      4.74577     14.13521      4.29923         0.016438     -0.007688      0.080162
     11.85967     11.24318      4.46234        -0.001308     -0.113257     -0.018388
      2.84155     15.33119      1.84075        -0.050825      0.076790     -0.009192
      0.14516     14.78509      1.35916        -0.026738     -0.024645     -0.013424
      3.18017     11.77211      3.88565        -0.021799      0.029362     -0.083436
      1.49257     14.42185      8.92900        -0.010612     -0.041352      0.031247
      1.80029     12.43185      6.71595        -0.072641      0.081110      0.062481
      4.44284     12.15184      6.51111         0.127125      0.054496      0.070868
      4.82785     14.13385      9.23412        -0.027874     -0.024380      0.062867
     11.94202     11.24130      9.39672        -0.022792     -0.091715     -0.016838
      2.92777     15.32880      6.77429        -0.033662      0.076669     -0.022547
      0.22810     14.78625      6.29246        -0.001725     -0.038090     -0.069745
      3.26993     11.77314      8.80999        -0.069154      0.015914     -0.028253
      1.57481     14.42485     13.85807         0.046946     -0.059475      0.009988
      1.88368     12.43087     11.64189        -0.015476      0.096338      0.101263
      4.53142     12.15275     11.44598         0.059344      0.040370      0.066117
      4.91338     14.13579     14.16594        -0.064452      0.004823      0.030073
     12.02082     11.24370     14.33089         0.011251     -0.122977     -0.023883
      3.01487     15.32889     11.70167        -0.069553      0.093303      0.005246
      0.30930     14.78751     11.22557         0.006675     -0.033373     -0.067277
      3.34976     11.77269     13.74485        -0.041437      0.034522     -0.096677
      7.39978      3.78789      4.10446         0.054678     -0.039729      0.054361
      7.69591      1.80641      1.89169        -0.019082      0.034939      0.071817
     10.34819      1.51885      1.69536        -0.015267      0.040095      0.044917
     10.73913      3.51006      4.40885        -0.018892     -0.101975      0.104044
      5.88319      0.61198      4.35948        -0.069309     -0.093789      0.002556
      8.82348      4.69950      1.94559        -0.025616      0.095185     -0.015744
      6.13773      4.16782      1.46757        -0.056461     -0.021117     -0.017483
      9.16458      1.15375      3.99259         0.007185      0.033022     -0.072354
      7.47728      3.78520      9.03467         0.066880     -0.039927      0.095919
      7.78178      1.80537      6.82397        -0.064312     -0.007788      0.032291
     10.43041      1.51564      6.62507         0.046930      0.063039      0.007992
     10.81952      3.50897      9.34368        -0.049588     -0.100439      0.094883
      5.96059      0.60952      9.29182        -0.056546     -0.067540     -0.010956
      8.90193      4.69697      6.88015         0.014703      0.123992     -0.023425
      6.21871      4.16810      6.40301        -0.051015     -0.031494     -0.100245
      9.25110      1.15575      8.91914        -0.025945      0.026588     -0.012816
      7.56160      3.78908     13.96174         0.129793     -0.056519      0.079280
      7.86477      1.80606     11.75037         0.014266     -0.002449      0.078076
     10.51772      1.51774     11.55819         0.010551      0.060498      0.020550
     10.90630      3.50844     14.27627        -0.073240     -0.070375      0.055509
      6.04623      0.61252     14.22550        -0.024755     -0.092054     -0.023956
      8.99124      4.69741     11.80423         0.002153      0.128589     -0.017277
      6.29909      4.16877     11.33701        -0.023805     -0.030530     -0.090348
      9.33435      1.15488     13.85254        -0.009829      0.036171     -0.077349
      7.40312      9.12812      4.10234         0.043922     -0.030890      0.008905
      7.70672      7.12672      1.89184         0.024037      0.038275      0.081716
     10.35504      6.81405      1.69293        -0.001143      0.020825      0.035550
     10.74561      8.81415      4.41162        -0.016069     -0.053927      0.072041
      5.88876      5.92350      4.35497        -0.023945     -0.099604      0.005333
      8.83776     10.02027      1.94395        -0.016424      0.088931     -0.005044
      6.13589      9.49132      1.47155        -0.002816     -0.032551     -0.010643
      9.16918      6.44901      3.99375         0.020589      0.042772     -0.077087
      7.48647      9.12682      9.03503         0.004599     -0.019894      0.032968
      7.79047      7.12808      6.82602        -0.013378      0.034940      0.057428
     10.43577      6.80990      6.62420         0.011540      0.015540      0.021943
     10.82580      8.81442      9.34297         0.013574     -0.046390      0.079035
      5.96964      5.92029      9.28601        -0.024662     -0.080533     -0.003352
      8.92112     10.02057      6.87781         0.000551      0.005338     -0.050995
      6.22165      9.49289      6.40026         0.000628     -0.031305     -0.040104
      9.25481      6.44988      8.92234        -0.001553      0.033693     -0.001326
      7.56736      9.13089     13.96582         0.013665     -0.017078      0.031290
      7.87721      7.12713     11.75382        -0.014524      0.042585      0.068296
     10.52182      6.81324     11.55351         0.044593      0.029450      0.009785
     10.90913      8.81265     14.27689        -0.008518     -0.030373      0.058714
      6.05273      5.92032     14.21985        -0.000099     -0.012214     -0.051223
      9.00729     10.01708     11.80611        -0.018854      0.112093      0.005276
      6.30081      9.49133     11.33556         0.020079     -0.038552     -0.078966
      9.34027      6.44755     13.85131         0.003571      0.034021     -0.037518
      7.39909     14.42257      4.10724         0.004565     -0.056394      0.019794
      7.70062     12.43180      1.89259        -0.047473      0.097921      0.095324
     10.34587     12.15562      1.69271         0.061341      0.036590      0.094149
     10.73285     14.13493      4.40824         0.020366     -0.000691      0.080224
      5.87274     11.24307      4.35329        -0.004646     -0.110846     -0.018315
      8.82875     15.33115      1.94973        -0.051337      0.075387     -0.008821
      6.13212     14.78514      1.46819        -0.022873     -0.025979     -0.014505
      9.16746     11.77210      3.99477        -0.025739      0.027575     -0.088729
      7.47961     14.42188      9.03791        -0.010970     -0.041343      0.033841
      7.78743     12.43198      6.82516        -0.073799      0.080398      0.060142
     10.42983     12.15177      6.61998         0.129763      0.055891      0.071575
     10.81475     14.13418      9.34294        -0.023228     -0.029058      0.067123
      5.95464     11.24166      9.28774        -0.017817     -0.100242     -0.016640
      8.91477     15.32868      6.88336        -0.031378      0.081426     -0.022411
      6.21533     14.78613      6.40144        -0.002740     -0.037119     -0.070405
      9.25670     11.77309      8.91880        -0.060705      0.019066     -0.018800
      7.56198     14.42478     13.96714         0.047123     -0.059535      0.008226
      7.87079     12.43096     11.75084        -0.019201      0.095138      0.099112
     10.51860     12.15282     11.55531         0.059020      0.040213      0.057473
     10.90047     14.13586     14.27491        -0.063537      0.004089      0.031962
      6.03371     11.24385     14.22187         0.010906     -0.127736     -0.022321
      9.00200     15.32882     11.81053        -0.070633      0.097252      0.006901
      6.29639     14.78751     11.33441         0.007276     -0.034255     -0.063051
      9.33693     11.77276     13.85383        -0.041481      0.033943     -0.099389
     12.03155      4.36136      4.91744        -0.043424      0.176841      0.022244
      2.99928      0.95039      2.29120         0.039133     -0.084409      0.005153
     12.11156      4.36014      9.85185        -0.025365      0.162688     -0.000993
      3.08391      0.94860      7.22004         0.032764     -0.109777      0.010214
     12.19785      4.36254     14.77825        -0.062656      0.103267      0.010646
      3.16901      0.94986     12.15088         0.004195     -0.116998      0.034970
     12.02701      9.68408      4.91641         0.005345      0.101691      0.032978
      3.00330      6.25847      2.29052         0.006145     -0.083502      0.033378
     12.10903      9.68248      9.85054         0.011031      0.083985      0.036261
      3.08381      6.25648      7.22259         0.029960     -0.085338     -0.022970
     12.18992      9.68419     14.78243         0.016455      0.095075     -0.018232
      3.17166      6.25696     12.14937         0.000975     -0.111876      0.029868
     12.02440     14.99092      4.91798         0.007827      0.108424      0.023259
      3.00564     11.58066      2.29179        -0.025579     -0.163699     -0.007067
     12.10487     14.99053      9.85121         0.044041      0.086877      0.008476
      3.09187     11.57816      7.21836        -0.056326     -0.102055      0.011726
     12.18983     14.99229     14.78004         0.030339      0.115505      0.009144
      3.17636     11.57949     12.15017        -0.055310     -0.180553      0.028626
      6.04440      4.36149      4.80840        -0.042891      0.173323      0.021075
      8.98631      0.95036      2.40015         0.039830     -0.083406      0.007011
      6.12434      4.36006      9.74288        -0.026952      0.165525      0.002113
      9.07096      0.94863      7.32892         0.035222     -0.112741      0.013636
      6.21072      4.36251     14.66903        -0.062655      0.105361      0.016667
      9.15599      0.94995     12.25988         0.006963     -0.119215      0.035019
      6.03971      9.68401      4.80746         0.011492      0.100418      0.028851
      8.99028      6.25846      2.39956         0.009206     -0.082039      0.032098
      6.12188      9.68260      9.74132         0.011203      0.082893      0.040594
      9.07090      6.25645      7.33157         0.027483     -0.089516     -0.024630
      6.20279      9.68414     14.67351         0.015864      0.099536     -0.022143
      9.15863      6.25702     12.25846         0.005280     -0.113527      0.026904
      6.03726     14.99100      4.80887         0.007474      0.109892      0.029391
      8.99270     11.58059      2.40079        -0.023372     -0.161830     -0.004643
      6.11765     14.99053      9.74216         0.050335      0.083363      0.009346
      9.07898     11.57805      7.32731        -0.058283     -0.095359      0.012958
      6.20275     14.99225     14.67086         0.031444      0.117252      0.016324
      9.16330     11.57966     12.25900        -0.049075     -0.189245      0.033773
 -----------------------------------------------------------------------------------
    total drift:                               -0.869255      0.010570     -4.406758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2065.95161734 eV

  energy  without entropy=    -2065.95159546  energy(sigma->0) =    -2065.95160640



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8716: real time      2.8732


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3643: real time      8.5774
    FEWALD:  cpu time      0.0131: real time      0.0132
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23191.67 KBytes
  max/ min on nodes  :       5798.16       5797.52

    ORTHCH:  cpu time      0.7625: real time      0.7626
     LOOP+:  cpu time    425.0959: real time    425.9318


--------------------------------------- Ionic step        2  -------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1244: real time      1.1251
    SETDIJ:  cpu time      1.7488: real time      1.7501
     EDDAV:  cpu time     14.0778: real time     14.0868
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.3387: real time      0.3393
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     17.2928: real time     17.3045

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.6333629E+01  (-0.1779588E+02)
 number of electron    1295.9999986 magnetization     144.0425951
 augmentation part      226.2221979 magnetization     101.7498091

 Broyden mixing:
  rms(total) = 0.22792E+01    rms(broyden)= 0.22783E+01
  rms(prec ) = 0.24106E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30853.29470230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5378.53645291
  PAW double counting   =    189105.21933908  -189977.55943365
  entropy T*S    EENTRO =        -0.00003514
  eigenvalues    EBANDS =     -7693.21033533
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2072.28524963 eV

  energy without entropy =    -2072.28521450  energy(sigma->0) =    -2072.28523206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1761: real time      1.1892
    SETDIJ:  cpu time      1.7524: real time      1.7532
    EDDIAG:  cpu time      2.2373: real time      2.2392
  RMM-DIIS:  cpu time      8.5362: real time      8.5429
    ORTHCH:  cpu time      0.5604: real time      0.5613
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3344: real time      0.3344
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.5993: real time     14.6228

 eigenvalue-minimisations  :  3653
 total energy-change (2. order) : 0.6406546E+01  (-0.1481143E+01)
 number of electron    1295.9999985 magnetization     144.0377909
 augmentation part      230.8552109 magnetization     100.9457704

 Broyden mixing:
  rms(total) = 0.23026E+01    rms(broyden)= 0.23026E+01
  rms(prec ) = 0.23373E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3677
  0.3677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30388.81472995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5345.59748919
  PAW double counting   =    196086.47930818  -196947.40092104
  entropy T*S    EENTRO =        -0.00002808
  eigenvalues    EBANDS =     -8129.76328698
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.87870390 eV

  energy without entropy =    -2065.87867581  energy(sigma->0) =    -2065.87868985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1216: real time      1.1370
    SETDIJ:  cpu time      1.7434: real time      1.7442
    EDDIAG:  cpu time      2.2588: real time      2.2607
  RMM-DIIS:  cpu time      8.9110: real time      8.9189
    ORTHCH:  cpu time      0.5557: real time      0.5567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3385: real time      0.3385
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9314: real time     14.9583

 eigenvalue-minimisations  :  3859
 total energy-change (2. order) :-0.9428428E-01  (-0.7068274E+00)
 number of electron    1295.9999986 magnetization     144.0277407
 augmentation part      228.9600931 magnetization     101.4943587

 Broyden mixing:
  rms(total) = 0.93712E+00    rms(broyden)= 0.93685E+00
  rms(prec ) = 0.97104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  1.1520  0.3770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30318.38179844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5339.66062443
  PAW double counting   =    197511.43194086  -198382.85607015
  entropy T*S    EENTRO =        -0.00003296
  eigenvalues    EBANDS =     -8183.85111671
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.97298818 eV

  energy without entropy =    -2065.97295522  energy(sigma->0) =    -2065.97297170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1357
    SETDIJ:  cpu time      1.7522: real time      1.7531
    EDDIAG:  cpu time      2.2276: real time      2.2294
  RMM-DIIS:  cpu time      8.9199: real time      8.9281
    ORTHCH:  cpu time      0.5537: real time      0.5547
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3344: real time      0.3345
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9103: real time     14.9380

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) : 0.1395857E+00  (-0.3358814E+00)
 number of electron    1295.9999985 magnetization     144.0238668
 augmentation part      231.5324141 magnetization     101.4389134

 Broyden mixing:
  rms(total) = 0.79420E+00    rms(broyden)= 0.79413E+00
  rms(prec ) = 0.80263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  1.3359  0.7054  0.3213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30207.37108854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5338.38991928
  PAW double counting   =    199482.81708123  -200351.71820550
  entropy T*S    EENTRO =        -0.00001822
  eigenvalues    EBANDS =     -8295.97455551
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.83340247 eV

  energy without entropy =    -2065.83338426  energy(sigma->0) =    -2065.83339336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1374
    SETDIJ:  cpu time      1.7449: real time      1.7457
    EDDIAG:  cpu time      2.2710: real time      2.2725
  RMM-DIIS:  cpu time      9.0974: real time      9.1055
    ORTHCH:  cpu time      0.5565: real time      0.5573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3360: real time      0.3361
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1303: real time     15.1570

 eigenvalue-minimisations  :  3925
 total energy-change (2. order) : 0.1151284E-01  (-0.6585607E-01)
 number of electron    1295.9999985 magnetization     144.0161366
 augmentation part      231.1106040 magnetization     101.6531004

 Broyden mixing:
  rms(total) = 0.27692E+00    rms(broyden)= 0.27689E+00
  rms(prec ) = 0.28213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9171
  1.3078  1.3078  0.7303  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30219.04752480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5338.52908373
  PAW double counting   =    199792.41038596  -200666.08493446
  entropy T*S    EENTRO =        -0.00002112
  eigenvalues    EBANDS =     -8279.65234373
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.82188963 eV

  energy without entropy =    -2065.82186851  energy(sigma->0) =    -2065.82187907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1201: real time      1.1366
    SETDIJ:  cpu time      1.7501: real time      1.7509
    EDDIAG:  cpu time      2.2246: real time      2.2263
  RMM-DIIS:  cpu time      8.4847: real time      8.4926
    ORTHCH:  cpu time      0.5598: real time      0.5598
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3371: real time      0.3377
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.4793: real time     14.5068

 eigenvalue-minimisations  :  3605
 total energy-change (2. order) : 0.3714522E-01  (-0.2159085E-01)
 number of electron    1295.9999985 magnetization     144.0124420
 augmentation part      230.9267680 magnetization     101.8773596

 Broyden mixing:
  rms(total) = 0.23371E+00    rms(broyden)= 0.23369E+00
  rms(prec ) = 0.23500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9521
  1.6063  1.6063  0.7593  0.3212  0.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30257.90195871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5342.10716205
  PAW double counting   =    200031.15155830  -200911.45366942
  entropy T*S    EENTRO =        -0.00002180
  eigenvalues    EBANDS =     -8237.71127963
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.78474442 eV

  energy without entropy =    -2065.78472262  energy(sigma->0) =    -2065.78473352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1372
    SETDIJ:  cpu time      1.7572: real time      1.7579
    EDDIAG:  cpu time      2.2335: real time      2.2353
  RMM-DIIS:  cpu time      9.0538: real time      9.0615
    ORTHCH:  cpu time      0.5860: real time      0.5867
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3351: real time      0.3352
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.0894: real time     15.1164

 eigenvalue-minimisations  :  3945
 total energy-change (2. order) :-0.7765750E-02  (-0.6104124E-02)
 number of electron    1295.9999985 magnetization     144.0095675
 augmentation part      230.9226391 magnetization     101.9102836

 Broyden mixing:
  rms(total) = 0.18309E+00    rms(broyden)= 0.18308E+00
  rms(prec ) = 0.18564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9249
  2.1106  1.3751  0.8002  0.6023  0.3306  0.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30261.74167613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5342.08490742
  PAW double counting   =    200156.88270382  -201038.55678679
  entropy T*S    EENTRO =        -0.00002286
  eigenvalues    EBANDS =     -8232.48510041
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.79251017 eV

  energy without entropy =    -2065.79248730  energy(sigma->0) =    -2065.79249873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1243: real time      1.1386
    SETDIJ:  cpu time      1.7551: real time      1.7558
    EDDIAG:  cpu time      2.2652: real time      2.2670
  RMM-DIIS:  cpu time      9.0119: real time      9.0199
    ORTHCH:  cpu time      0.5580: real time      0.5589
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3399: real time      0.3399
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.0569: real time     15.0829

 eigenvalue-minimisations  :  3892
 total energy-change (2. order) : 0.1687755E-02  (-0.1112911E-02)
 number of electron    1295.9999985 magnetization     144.0065836
 augmentation part      230.8734136 magnetization     101.9394316

 Broyden mixing:
  rms(total) = 0.11240E+00    rms(broyden)= 0.11239E+00
  rms(prec ) = 0.11445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0059
  2.6423  1.1882  1.1882  0.6893  0.6893  0.3220  0.3220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30258.01979087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5341.54418477
  PAW double counting   =    200195.85930767  -201078.52964980
  entropy T*S    EENTRO =        -0.00002099
  eigenvalues    EBANDS =     -8234.66831798
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.79082241 eV

  energy without entropy =    -2065.79080142  energy(sigma->0) =    -2065.79081192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1200: real time      1.1368
    SETDIJ:  cpu time      1.7479: real time      1.7487
    EDDIAG:  cpu time      2.2303: real time      2.2322
  RMM-DIIS:  cpu time      8.5531: real time      8.5612
    ORTHCH:  cpu time      0.5894: real time      0.5894
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.3555: real time      0.3562
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.6030: real time     14.6314

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.2759260E-02  (-0.9157786E-03)
 number of electron    1295.9999985 magnetization     144.0041113
 augmentation part      230.8714177 magnetization     101.9488669

 Broyden mixing:
  rms(total) = 0.59309E-01    rms(broyden)= 0.59295E-01
  rms(prec ) = 0.60069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0578
  2.8324  1.3457  1.1684  1.1684  0.7108  0.6070  0.3212  0.3085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30249.63642320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5341.04489086
  PAW double counting   =    200117.18816140  -201000.42955707
  entropy T*S    EENTRO =        -0.00002164
  eigenvalues    EBANDS =     -8241.97857828
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.78806315 eV

  energy without entropy =    -2065.78804151  energy(sigma->0) =    -2065.78805233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1207: real time      1.1384
    SETDIJ:  cpu time      1.7540: real time      1.7550
    EDDIAG:  cpu time      2.2479: real time      2.2498
  RMM-DIIS:  cpu time      9.0283: real time      9.0369
    ORTHCH:  cpu time      0.5607: real time      0.5607
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3387: real time      0.3399
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     15.0531: real time     15.0834

 eigenvalue-minimisations  :  3906
 total energy-change (2. order) :-0.1476533E-03  (-0.4576754E-03)
 number of electron    1295.9999985 magnetization     144.0032360
 augmentation part      230.9110230 magnetization     101.9331322

 Broyden mixing:
  rms(total) = 0.45323E-01    rms(broyden)= 0.45309E-01
  rms(prec ) = 0.46208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  2.7876  1.7954  1.1836  1.1836  0.7487  0.5962  0.5191  0.3224  0.3019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30248.04388898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5341.09646503
  PAW double counting   =    199948.62711102  -200831.79086670
  entropy T*S    EENTRO =        -0.00002144
  eigenvalues    EBANDS =     -8243.70047452
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.78821080 eV

  energy without entropy =    -2065.78818937  energy(sigma->0) =    -2065.78820009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1369
    SETDIJ:  cpu time      1.7530: real time      1.7538
    EDDIAG:  cpu time      2.2292: real time      2.2308
  RMM-DIIS:  cpu time      8.0818: real time      8.0895
    ORTHCH:  cpu time      0.5603: real time      0.5613
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3402: real time      0.3402
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     14.0898: real time     14.1154

 eigenvalue-minimisations  :  3286
 total energy-change (2. order) : 0.1539198E-03  (-0.1334317E-03)
 number of electron    1295.9999985 magnetization     144.0026681
 augmentation part      230.8888602 magnetization     101.9388982

 Broyden mixing:
  rms(total) = 0.18195E-01    rms(broyden)= 0.18161E-01
  rms(prec ) = 0.18381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0215
  2.7737  2.0683  1.2050  1.2050  0.7574  0.6054  0.6054  0.3219  0.3035  0.3689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30248.48263427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5341.15393718
  PAW double counting   =    199881.42028285  -200764.62173269
  entropy T*S    EENTRO =        -0.00002141
  eigenvalues    EBANDS =     -8243.28135334
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.78805688 eV

  energy without entropy =    -2065.78803547  energy(sigma->0) =    -2065.78804618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      1.1215: real time      1.1374
    SETDIJ:  cpu time      1.7503: real time      1.7513
    EDDIAG:  cpu time      2.2530: real time      2.2548
  RMM-DIIS:  cpu time      6.9879: real time      6.9951
    ORTHCH:  cpu time      0.5580: real time      0.5586
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.6713: real time     12.6980

 eigenvalue-minimisations  :  2691
 total energy-change (2. order) :-0.4559552E-04  (-0.2984629E-04)
 number of electron    1295.9999985 magnetization     144.0026681
 augmentation part      230.8888602 magnetization     101.9388982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.28477453
  Ewald energy   TEWEN  =    -58578.56334431
  -Hartree energ DENC   =    -30249.30172362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5341.26464411
  PAW double counting   =    199857.22732621  -200740.45860794
  entropy T*S    EENTRO =        -0.00002154
  eigenvalues    EBANDS =     -8242.54318449
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.78810248 eV

  energy without entropy =    -2065.78808094  energy(sigma->0) =    -2065.78809171


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.8221       2 -54.8131       3 -54.8210       4 -54.8168       5 -54.8185
       6 -54.8158       7 -54.8199       8 -54.8163       9 -54.8192      10 -54.8197
      11 -54.8156      12 -54.8189      13 -54.8170      14 -54.8179      15 -54.8150
      16 -54.8222      17 -54.8129      18 -54.8205      19 -54.8217      20 -54.8127
      21 -54.8210      22 -54.8167      23 -54.8182      24 -54.8158      25 -54.8201
      26 -54.8158      27 -54.8187      28 -54.8196      29 -54.8158      30 -54.8187
      31 -54.8167      32 -54.8185      33 -54.8157      34 -54.8217      35 -54.8127
      36 -54.8205      37 -77.2670      38 -77.0813      39 -77.2717      40 -77.0783
      41 -77.5630      42 -77.5817      43 -77.0720      44 -77.0549      45 -77.2651
      46 -77.0710      47 -77.2699      48 -77.0820      49 -77.5670      50 -77.5853
      51 -77.0728      52 -77.0628      53 -77.2642      54 -77.0824      55 -77.2672
      56 -77.0846      57 -77.5646      58 -77.5749      59 -77.0714      60 -77.0592
      61 -77.2828      62 -77.0846      63 -77.2775      64 -77.0784      65 -77.5718
      66 -77.5744      67 -77.0560      68 -77.0538      69 -77.2773      70 -77.0835
      71 -77.2801      72 -77.0837      73 -77.5750      74 -77.5752      75 -77.0623
      76 -77.0573      77 -77.2782      78 -77.0778      79 -77.2816      80 -77.0813
      81 -77.5756      82 -77.5725      83 -77.0546      84 -77.0623      85 -77.2674
      86 -77.0810      87 -77.2645      88 -77.0828      89 -77.5751      90 -77.5670
      91 -77.0620      92 -77.0700      93 -77.2714      94 -77.0833      95 -77.2649
      96 -77.0813      97 -77.5820      98 -77.5648      99 -77.0586     100 -77.0716
     101 -77.2688     102 -77.0783     103 -77.2654     104 -77.0701     105 -77.5835
     106 -77.5647     107 -77.0559     108 -77.0731     109 -77.2666     110 -77.0813
     111 -77.2715     112 -77.0791     113 -77.5646     114 -77.5800     115 -77.0733
     116 -77.0550     117 -77.2652     118 -77.0717     119 -77.2696     120 -77.0820
     121 -77.5683     122 -77.5840     123 -77.0720     124 -77.0626     125 -77.2642
     126 -77.0818     127 -77.2671     128 -77.0843     129 -77.5652     130 -77.5743
     131 -77.0721     132 -77.0596     133 -77.2835     134 -77.0833     135 -77.2772
     136 -77.0790     137 -77.5728     138 -77.5742     139 -77.0563     140 -77.0535
     141 -77.2776     142 -77.0830     143 -77.2799     144 -77.0838     145 -77.5768
     146 -77.5757     147 -77.0626     148 -77.0581     149 -77.2779     150 -77.0773
     151 -77.2812     152 -77.0811     153 -77.5760     154 -77.5718     155 -77.0551
     156 -77.0624     157 -77.2679     158 -77.0810     159 -77.2644     160 -77.0822
     161 -77.5746     162 -77.5663     163 -77.0628     164 -77.0697     165 -77.2718
     166 -77.0850     167 -77.2662     168 -77.0808     169 -77.5820     170 -77.5645
     171 -77.0598     172 -77.0732     173 -77.2689     174 -77.0768     175 -77.2653
     176 -77.0701     177 -77.5837     178 -77.5648     179 -77.0568     180 -77.0732
     181 -89.9805     182 -89.9789     183 -89.9827     184 -89.9785     185 -89.9859
     186 -89.9769     187 -89.9817     188 -89.9799     189 -89.9800     190 -89.9830
     191 -89.9795     192 -89.9806     193 -89.9763     194 -89.9812     195 -89.9803
     196 -89.9856     197 -89.9765     198 -89.9796     199 -89.9798     200 -89.9789
     201 -89.9839     202 -89.9781     203 -89.9869     204 -89.9765     205 -89.9819
     206 -89.9783     207 -89.9796     208 -89.9822     209 -89.9794     210 -89.9800
     211 -89.9783     212 -89.9808     213 -89.9815     214 -89.9882     215 -89.9773
     216 -89.9789



 E-fermi :   0.9737     XC(G=0): -10.1415     alpha+bet : -9.1334

 Fermi energy:         0.9736573767

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.9681      1.00000
      2     -19.8368      1.00000
      3     -19.8292      1.00000
      4     -19.8090      1.00000
      5     -19.8077      1.00000
      6     -19.7536      1.00000
      7     -19.7535      1.00000
      8     -19.7010      1.00000
      9     -19.7000      1.00000
     10     -19.6947      1.00000
     11     -19.6936      1.00000
     12     -19.6935      1.00000
     13     -19.6934      1.00000
     14     -19.6874      1.00000
     15     -19.6872      1.00000
     16     -19.6816      1.00000
     17     -19.6816      1.00000
     18     -19.6545      1.00000
     19     -19.6541      1.00000
     20     -19.6218      1.00000
     21     -19.6215      1.00000
     22     -19.6163      1.00000
     23     -19.6163      1.00000
     24     -19.5947      1.00000
     25     -19.5942      1.00000
     26     -19.5890      1.00000
     27     -19.5887      1.00000
     28     -19.5574      1.00000
     29     -19.5556      1.00000
     30     -19.5451      1.00000
     31     -19.5444      1.00000
     32     -19.5372      1.00000
     33     -19.5354      1.00000
     34     -19.5340      1.00000
     35     -19.5320      1.00000
     36     -19.4990      1.00000
     37     -18.6794      1.00000
     38     -18.6730      1.00000
     39     -18.6424      1.00000
     40     -18.6399      1.00000
     41     -18.6367      1.00000
     42     -18.6352      1.00000
     43     -18.6002      1.00000
     44     -18.5625      1.00000
     45     -18.5623      1.00000
     46     -18.5592      1.00000
     47     -18.5587      1.00000
     48     -18.5579      1.00000
     49     -18.5575      1.00000
     50     -18.5550      1.00000
     51     -18.5547      1.00000
     52     -18.5461      1.00000
     53     -18.5458      1.00000
     54     -18.5439      1.00000
     55     -18.5434      1.00000
     56     -18.5350      1.00000
     57     -18.5332      1.00000
     58     -18.4753      1.00000
     59     -18.4746      1.00000
     60     -18.4677      1.00000
     61     -18.4644      1.00000
     62     -18.4635      1.00000
     63     -18.4614      1.00000
     64     -18.4603      1.00000
     65     -18.4594      1.00000
     66     -18.4523      1.00000
     67     -18.4522      1.00000
     68     -18.3863      1.00000
     69     -18.3856      1.00000
     70     -18.3719      1.00000
     71     -18.3682      1.00000
     72     -18.3537      1.00000
     73     -18.3416      1.00000
     74     -18.3409      1.00000
     75     -18.2950      1.00000
     76     -18.2945      1.00000
     77     -18.2937      1.00000
     78     -18.2932      1.00000
     79     -18.2816      1.00000
     80     -18.2791      1.00000
     81     -18.2771      1.00000
     82     -18.2746      1.00000
     83     -18.2663      1.00000
     84     -18.2661      1.00000
     85     -18.2644      1.00000
     86     -18.2619      1.00000
     87     -18.2611      1.00000
     88     -18.2353      1.00000
     89     -18.2351      1.00000
     90     -18.2291      1.00000
     91     -18.2265      1.00000
     92     -18.2220      1.00000
     93     -18.2196      1.00000
     94     -18.2187      1.00000
     95     -18.2185      1.00000
     96     -18.2174      1.00000
     97     -18.2161      1.00000
     98     -18.2121      1.00000
     99     -18.2117      1.00000
    100     -18.2108      1.00000
    101     -18.2100      1.00000
    102     -18.2079      1.00000
    103     -18.2078      1.00000
    104     -18.2057      1.00000
    105     -18.2051      1.00000
    106     -18.1910      1.00000
    107     -18.1906      1.00000
    108     -18.1882      1.00000
    109     -18.1873      1.00000
    110     -18.1813      1.00000
    111     -18.1800      1.00000
    112     -18.1787      1.00000
    113     -18.1781      1.00000
    114     -18.1714      1.00000
    115     -18.1624      1.00000
    116     -18.1622      1.00000
    117     -18.1608      1.00000
    118     -18.1603      1.00000
    119     -18.1600      1.00000
    120     -18.1579      1.00000
    121     -18.1390      1.00000
    122     -18.1347      1.00000
    123     -18.1322      1.00000
    124     -18.1276      1.00000
    125     -18.1263      1.00000
    126     -18.1256      1.00000
    127     -18.1243      1.00000
    128     -18.1214      1.00000
    129     -18.1212      1.00000
    130     -18.1185      1.00000
    131     -18.1184      1.00000
    132     -18.1180      1.00000
    133     -18.1180      1.00000
    134     -18.1010      1.00000
    135     -18.1004      1.00000
    136     -18.0938      1.00000
    137     -18.0935      1.00000
    138     -18.0929      1.00000
    139     -18.0926      1.00000
    140     -18.0886      1.00000
    141     -18.0881      1.00000
    142     -18.0774      1.00000
    143     -18.0722      1.00000
    144     -18.0443      1.00000
    145      -7.0812      1.00000
    146      -7.0803      1.00000
    147      -7.0734      1.00000
    148      -7.0698      1.00000
    149      -7.0690      1.00000
    150      -7.0685      1.00000
    151      -7.0664      1.00000
    152      -7.0631      1.00000
    153      -7.0592      1.00000
    154      -7.0565      1.00000
    155      -7.0334      1.00000
    156      -7.0327      1.00000
    157      -7.0295      1.00000
    158      -7.0266      1.00000
    159      -7.0250      1.00000
    160      -7.0222      1.00000
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    163      -6.9921      1.00000
    164      -6.9807      1.00000
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    167      -6.9740      1.00000
    168      -6.9625      1.00000
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    171      -6.9558      1.00000
    172      -6.9097      1.00000
    173      -6.9096      1.00000
    174      -6.8972      1.00000
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    176      -6.8951      1.00000
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    178      -6.8822      1.00000
    179      -6.8677      1.00000
    180      -6.8674      1.00000
    181      -5.8873      1.00000
    182      -5.8867      1.00000
    183      -5.8834      1.00000
    184      -5.8831      1.00000
    185      -5.8353      1.00000
    186      -5.8346      1.00000
    187      -5.8343      1.00000
    188      -5.8337      1.00000
    189      -5.8330      1.00000
    190      -5.8306      1.00000
    191      -5.8083      1.00000
    192      -5.8081      1.00000
    193      -5.7735      1.00000
    194      -5.7713      1.00000
    195      -5.7660      1.00000
    196      -5.7654      1.00000
    197      -5.7611      1.00000
    198      -5.7609      1.00000
    199      -5.7607      1.00000
    200      -5.7588      1.00000
    201      -5.7170      1.00000
    202      -5.6995      1.00000
    203      -5.6993      1.00000
    204      -5.6935      1.00000
    205      -5.6929      1.00000
    206      -5.6926      1.00000
    207      -5.6924      1.00000
    208      -5.6912      1.00000
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    210      -5.6874      1.00000
    211      -5.6869      1.00000
    212      -5.6703      1.00000
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    214      -5.6457      1.00000
    215      -5.6428      1.00000
    216      -5.6401      1.00000
    217      -5.6391      1.00000
    218      -5.6355      1.00000
    219      -5.6231      1.00000
    220      -5.6225      1.00000
    221      -5.6215      1.00000
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    223      -5.6138      1.00000
    224      -5.6135      1.00000
    225      -5.5965      1.00000
    226      -5.5951      1.00000
    227      -5.5689      1.00000
    228      -5.5582      1.00000
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    230      -5.5530      1.00000
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    232      -5.5497      1.00000
    233      -5.5476      1.00000
    234      -5.4864      1.00000
    235      -5.4835      1.00000
    236      -5.4809      1.00000
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    238      -5.4752      1.00000
    239      -5.4750      1.00000
    240      -5.4624      1.00000
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    250      -5.4095      1.00000
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    253      -5.3351      1.00000
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    255      -5.3001      1.00000
    256      -5.2998      1.00000
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    311      -4.5892      1.00000
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    314      -4.5299      1.00000
    315      -4.5259      1.00000
    316      -4.5236      1.00000
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    320      -4.5011      1.00000
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    375      -3.6525      1.00000
    376      -3.6352      1.00000
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    896      12.4467      0.00000
 Fermi energy:         0.9736573767

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7560      1.00000
      2     -19.6225      1.00000
      3     -19.6142      1.00000
      4     -19.5947      1.00000
      5     -19.5941      1.00000
      6     -19.5358      1.00000
      7     -19.5357      1.00000
      8     -19.4843      1.00000
      9     -19.4836      1.00000
     10     -19.4791      1.00000
     11     -19.4790      1.00000
     12     -19.4765      1.00000
     13     -19.4764      1.00000
     14     -19.4651      1.00000
     15     -19.4649      1.00000
     16     -19.4581      1.00000
     17     -19.4581      1.00000
     18     -19.4354      1.00000
     19     -19.4350      1.00000
     20     -19.4021      1.00000
     21     -19.4020      1.00000
     22     -19.3957      1.00000
     23     -19.3956      1.00000
     24     -19.3715      1.00000
     25     -19.3711      1.00000
     26     -19.3646      1.00000
     27     -19.3643      1.00000
     28     -19.3362      1.00000
     29     -19.3354      1.00000
     30     -19.3085      1.00000
     31     -19.3078      1.00000
     32     -19.3076      1.00000
     33     -19.3050      1.00000
     34     -19.3033      1.00000
     35     -19.3025      1.00000
     36     -19.2702      1.00000
     37     -18.5228      1.00000
     38     -18.5174      1.00000
     39     -18.4618      1.00000
     40     -18.4598      1.00000
     41     -18.4571      1.00000
     42     -18.4563      1.00000
     43     -18.4130      1.00000
     44     -18.3766      1.00000
     45     -18.3763      1.00000
     46     -18.3721      1.00000
     47     -18.3720      1.00000
     48     -18.3643      1.00000
     49     -18.3638      1.00000
     50     -18.3624      1.00000
     51     -18.3622      1.00000
     52     -18.3521      1.00000
     53     -18.3515      1.00000
     54     -18.3487      1.00000
     55     -18.3482      1.00000
     56     -18.3307      1.00000
     57     -18.3292      1.00000
     58     -18.2642      1.00000
     59     -18.2639      1.00000
     60     -18.2629      1.00000
     61     -18.2623      1.00000
     62     -18.2613      1.00000
     63     -18.2592      1.00000
     64     -18.2588      1.00000
     65     -18.2581      1.00000
     66     -18.2578      1.00000
     67     -18.2558      1.00000
     68     -18.1934      1.00000
     69     -18.1931      1.00000
     70     -18.1744      1.00000
     71     -18.1740      1.00000
     72     -18.1654      1.00000
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    663       3.3504      0.00000
    664       3.3614      0.00000
    665       3.3623      0.00000
    666       3.3661      0.00000
    667       3.3676      0.00000
    668       3.3698      0.00000
    669       3.3714      0.00000
    670       3.3734      0.00000
    671       3.3734      0.00000
    672       3.3871      0.00000
    673       3.3872      0.00000
    674       3.3953      0.00000
    675       3.3954      0.00000
    676       3.4002      0.00000
    677       3.4007      0.00000
    678       3.4008      0.00000
    679       3.4113      0.00000
    680       3.4127      0.00000
    681       3.4144      0.00000
    682       3.4167      0.00000
    683       3.4178      0.00000
    684       3.4180      0.00000
    685       3.4195      0.00000
    686       3.4197      0.00000
    687       3.4692      0.00000
    688       3.4693      0.00000
    689       3.4737      0.00000
    690       3.4738      0.00000
    691       3.4967      0.00000
    692       3.5122      0.00000
    693       3.5168      0.00000
    694       3.5171      0.00000
    695       3.5186      0.00000
    696       3.5265      0.00000
    697       3.5398      0.00000
    698       3.5400      0.00000
    699       3.5432      0.00000
    700       3.5433      0.00000
    701       3.5435      0.00000
    702       3.5476      0.00000
    703       3.5548      0.00000
    704       3.5576      0.00000
    705       3.5603      0.00000
    706       3.5608      0.00000
    707       3.5627      0.00000
    708       3.5627      0.00000
    709       3.5967      0.00000
    710       3.5969      0.00000
    711       3.6018      0.00000
    712       3.6020      0.00000
    713       3.6062      0.00000
    714       3.6091      0.00000
    715       3.6192      0.00000
    716       3.6193      0.00000
    717       3.6207      0.00000
    718       3.6209      0.00000
    719       3.6335      0.00000
    720       3.6340      0.00000
    721       3.6356      0.00000
    722       3.6360      0.00000
    723       3.6365      0.00000
    724       3.6393      0.00000
    725       3.6499      0.00000
    726       3.6500      0.00000
    727       3.6652      0.00000
    728       3.6653      0.00000
    729       3.6707      0.00000
    730       3.6708      0.00000
    731       3.6785      0.00000
    732       3.6818      0.00000
    733       3.6820      0.00000
    734       3.6873      0.00000
    735       3.7269      0.00000
    736       3.7488      0.00000
    737       3.7490      0.00000
    738       3.7563      0.00000
    739       3.7566      0.00000
    740       3.7601      0.00000
    741       3.7604      0.00000
    742       3.7760      0.00000
    743       3.7786      0.00000
    744       3.7798      0.00000
    745       3.7821      0.00000
    746       3.8048      0.00000
    747       3.8048      0.00000
    748       3.8102      0.00000
    749       3.8139      0.00000
    750       3.8141      0.00000
    751       3.8167      0.00000
    752       3.8844      0.00000
    753       3.8846      0.00000
    754       3.8941      0.00000
    755       3.8968      0.00000
    756       3.9293      0.00000
    757       6.8129      0.00000
    758       7.8841      0.00000
    759       7.9005      0.00000
    760       7.9597      0.00000
    761       7.9606      0.00000
    762       8.4722      0.00000
    763       8.4724      0.00000
    764       8.7991      0.00000
    765       8.8009      0.00000
    766       8.8174      0.00000
    767       8.8185      0.00000
    768       9.0620      0.00000
    769       9.0623      0.00000
    770       9.1649      0.00000
    771       9.1650      0.00000
    772       9.1829      0.00000
    773       9.1831      0.00000
    774       9.2590      0.00000
    775       9.2595      0.00000
    776       9.6065      0.00000
    777       9.6068      0.00000
    778       9.6164      0.00000
    779       9.6167      0.00000
    780       9.7694      0.00000
    781       9.7699      0.00000
    782       9.7868      0.00000
    783       9.7873      0.00000
    784      10.0073      0.00000
    785      10.0193      0.00000
    786      10.0860      0.00000
    787      10.0870      0.00000
    788      10.3113      0.00000
    789      10.3130      0.00000
    790      10.3142      0.00000
    791      10.3158      0.00000
    792      10.5814      0.00000
    793      10.5819      0.00000
    794      10.5830      0.00000
    795      10.5832      0.00000
    796      10.9364      0.00000
    797      10.9367      0.00000
    798      10.9428      0.00000
    799      10.9432      0.00000
    800      11.0000      0.00000
    801      11.0049      0.00000
    802      11.0248      0.00000
    803      11.0249      0.00000
    804      11.0370      0.00000
    805      11.0391      0.00000
    806      11.0394      0.00000
    807      11.0398      0.00000
    808      11.0437      0.00000
    809      11.0453      0.00000
    810      11.0578      0.00000
    811      11.1282      0.00000
    812      11.1283      0.00000
    813      11.1323      0.00000
    814      11.1326      0.00000
    815      11.1402      0.00000
    816      11.1426      0.00000
    817      11.1932      0.00000
    818      11.1967      0.00000
    819      11.2035      0.00000
    820      11.2076      0.00000
    821      11.2154      0.00000
    822      11.2155      0.00000
    823      11.2191      0.00000
    824      11.2193      0.00000
    825      11.2278      0.00000
    826      11.2280      0.00000
    827      11.2702      0.00000
    828      11.2731      0.00000
    829      11.2737      0.00000
    830      11.2773      0.00000
    831      11.2905      0.00000
    832      11.2908      0.00000
    833      11.3019      0.00000
    834      11.3038      0.00000
    835      11.3793      0.00000
    836      11.4458      0.00000
    837      11.4709      0.00000
    838      11.4720      0.00000
    839      11.5243      0.00000
    840      11.5247      0.00000
    841      11.5260      0.00000
    842      11.5269      0.00000
    843      11.5271      0.00000
    844      11.5309      0.00000
    845      11.5313      0.00000
    846      11.5401      0.00000
    847      11.5412      0.00000
    848      11.5424      0.00000
    849      11.5792      0.00000
    850      11.5899      0.00000
    851      11.5931      0.00000
    852      11.5973      0.00000
    853      11.6000      0.00000
    854      11.6348      0.00000
    855      11.6353      0.00000
    856      11.6526      0.00000
    857      11.6531      0.00000
    858      11.6937      0.00000
    859      11.6982      0.00000
    860      11.7135      0.00000
    861      11.7138      0.00000
    862      11.7223      0.00000
    863      11.7228      0.00000
    864      11.7456      0.00000
    865      11.7506      0.00000
    866      11.7555      0.00000
    867      11.7572      0.00000
    868      11.7616      0.00000
    869      11.7640      0.00000
    870      11.8198      0.00000
    871      11.8221      0.00000
    872      11.8601      0.00000
    873      11.8732      0.00000
    874      11.9436      0.00000
    875      11.9473      0.00000
    876      12.0537      0.00000
    877      12.0584      0.00000
    878      12.0618      0.00000
    879      12.0674      0.00000
    880      12.0838      0.00000
    881      12.1080      0.00000
    882      12.1935      0.00000
    883      12.2999      0.00000
    884      12.3184      0.00000
    885      12.3772      0.00000
    886      12.3873      0.00000
    887      12.4100      0.00000
    888      12.4376      0.00000
    889      12.4641      0.00000
    890      12.4960      0.00000
    891      12.5170      0.00000
    892      12.6520      0.00000
    893      12.6882      0.00000
    894      12.7114      0.00000
    895      12.7723      0.00000
    896      12.8204      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.687  -0.067  -0.087  -0.046  -0.106 -11.078  -0.064  -0.083
 -0.067 -10.977   0.090  -0.155  -0.004  -0.064 -11.358   0.087
 -0.087   0.090 -10.626   0.040   0.101  -0.083   0.087 -11.019
 -0.046  -0.155   0.040 -10.834   0.061  -0.044  -0.151   0.039
 -0.106  -0.004   0.101   0.061 -10.811  -0.102  -0.004   0.098
-11.078  -0.064  -0.083  -0.044  -0.102 -11.431  -0.062  -0.080
 -0.064 -11.358   0.087  -0.151  -0.004  -0.062 -11.701   0.084
 -0.083   0.087 -11.019   0.039   0.098  -0.080   0.084 -11.374
 -0.044  -0.151   0.039 -11.220   0.060  -0.042  -0.147   0.038
 -0.102  -0.004   0.098   0.060 -11.198  -0.099  -0.005   0.095
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.002   0.009   0.006   0.011   0.003  -0.004   0.009   0.006
  0.028  -0.022   0.011   0.011   0.038   0.028  -0.022   0.011
  0.011   0.022   0.052  -0.009  -0.003   0.011   0.021   0.052
  0.040   0.011  -0.016  -0.029  -0.008   0.041   0.011  -0.016
  0.032  -0.030   0.016   0.015   0.051   0.032  -0.030   0.016
  0.015   0.026   0.065  -0.012  -0.004   0.015   0.026   0.065
  0.050   0.015  -0.018  -0.039  -0.013   0.050   0.015  -0.018
 pseudopotential strength for first ion, spin component:           2
 -7.782   0.075   0.277   0.113   0.053  -8.276   0.073   0.269
  0.075  -7.603  -0.072  -0.016   0.001   0.073  -8.102  -0.070
  0.277  -0.072  -7.914   0.008  -0.155   0.269  -0.070  -8.405
  0.113  -0.016   0.008  -7.664  -0.089   0.110  -0.016   0.008
  0.053   0.001  -0.155  -0.089  -7.653   0.052   0.002  -0.149
 -8.276   0.073   0.269   0.110   0.052  -8.728   0.071   0.260
  0.073  -8.102  -0.070  -0.016   0.002   0.071  -8.560  -0.068
  0.269  -0.070  -8.405   0.008  -0.149   0.260  -0.068  -8.853
  0.110  -0.016   0.008  -8.161  -0.086   0.106  -0.015   0.008
  0.052   0.002  -0.149  -0.086  -8.151   0.050   0.002  -0.144
  0.067  -0.013   0.011   0.006  -0.041   0.066  -0.013   0.011
  0.129  -0.026   0.021   0.013  -0.081   0.128  -0.026   0.021
 -0.012   0.033  -0.019  -0.008  -0.050  -0.010   0.030  -0.017
 -0.008  -0.002  -0.033   0.033   0.003  -0.008  -0.001  -0.029
 -0.020  -0.008   0.010   0.038   0.027  -0.017  -0.008   0.009
 -0.019   0.043  -0.024  -0.010  -0.067  -0.017   0.040  -0.023
 -0.010  -0.003  -0.045   0.043   0.003  -0.009  -0.001  -0.041
 -0.027  -0.010   0.016   0.049   0.034  -0.023  -0.009   0.014
 total augmentation occupancy for first ion, spin component:           1
 10.621   0.098   2.557  -1.779   2.021  -9.171   0.101  -1.712   2.102  -1.592  -0.604   0.106  -0.768  -0.221  -1.053   0.115
  0.098  10.951  -0.074  -0.347  -2.770   0.100  -8.781  -0.202   0.425   2.811  -0.117  -0.003   0.827  -0.436  -0.112  -0.118
  2.557  -0.074   9.578  -1.792  -1.350  -1.709  -0.201  -8.622   1.577   0.815   0.016  -0.033  -0.166  -1.338   0.052   0.025
 -1.779  -0.347  -1.792  10.857   0.829   2.101   0.421   1.576  -8.783  -1.029  -0.231   0.028  -0.004   0.560   0.838  -0.002
  2.021  -2.770  -1.350   0.829  11.730  -1.593   2.810   0.823  -1.028  -9.863   0.516  -0.035  -1.170   0.177   0.236   0.172
 -9.171   0.100  -1.709   2.101  -1.593   8.966  -0.291   0.961  -2.423   1.248   0.626  -0.119   0.802   0.200   1.166  -0.119
  0.101  -8.781  -0.201   0.421   2.810  -0.291   7.913   0.458  -0.511  -2.877   0.130  -0.006  -0.868   0.472   0.112   0.136
 -1.712  -0.202  -8.622   1.576   0.823   0.961   0.458   8.844  -1.429  -0.326  -0.027   0.031   0.182   1.453  -0.158  -0.031
  2.102   0.425   1.577  -8.783  -1.028  -2.423  -0.511  -1.429   8.010   1.246   0.253  -0.042   0.012  -0.596  -0.902  -0.002
 -1.592   2.811   0.815  -1.029  -9.863   1.248  -2.877  -0.326   1.246   9.274  -0.591   0.065   1.226  -0.160  -0.304  -0.196
 -0.604  -0.117   0.016  -0.231   0.516   0.626   0.130  -0.027   0.253  -0.591   3.420  -0.647   0.115   0.011  -0.010  -0.020
  0.106  -0.003  -0.033   0.028  -0.035  -0.119  -0.006   0.031  -0.042   0.065  -0.647   0.151  -0.025   0.001   0.002   0.005
 -0.768   0.827  -0.166  -0.004  -1.170   0.802  -0.868   0.182   0.012   1.226   0.115  -0.025   0.619   0.009   0.049  -0.103
 -0.221  -0.436  -1.338   0.560   0.177   0.200   0.472   1.453  -0.596  -0.160   0.011   0.001   0.009   0.537   0.043  -0.002
 -1.053  -0.112   0.052   0.838   0.236   1.166   0.112  -0.158  -0.902  -0.304  -0.010   0.002   0.049   0.043   0.469  -0.007
  0.115  -0.118   0.025  -0.002   0.172  -0.119   0.136  -0.031  -0.002  -0.196  -0.020   0.005  -0.103  -0.002  -0.007   0.020
  0.011   0.069   0.220  -0.068  -0.015  -0.013  -0.078  -0.250   0.083   0.016   0.001  -0.000  -0.002  -0.091  -0.007   0.001
  0.184   0.002  -0.041  -0.127  -0.040  -0.210  -0.006   0.049   0.149   0.056   0.007  -0.001  -0.008  -0.007  -0.083   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.040   0.464   3.220  -0.266   2.185  -4.593  -0.328  -2.506   0.293  -1.764   0.012  -0.022  -0.292  -0.208  -0.172   0.025
  0.464   8.974  -0.680  -0.059  -1.418  -0.330  -6.055   0.510   0.077   1.198  -0.059  -0.020   0.283  -0.125  -0.115  -0.008
  3.220  -0.680   5.401  -1.609  -1.746  -2.503   0.501  -3.319   1.339   1.312  -0.049  -0.016  -0.097  -0.324  -0.167   0.009
 -0.266  -0.059  -1.609   8.645   0.200   0.304   0.076   1.334  -5.815  -0.242  -0.039  -0.015  -0.007   0.271   0.235  -0.005
  2.185  -1.418  -1.746   0.200   8.705  -1.773   1.198   1.323  -0.238  -5.902   0.082   0.062  -0.435   0.130  -0.004   0.022
 -4.593  -0.330  -2.503   0.304  -1.773   2.847   0.244   1.979  -0.255   1.409  -0.021   0.019   0.206   0.159   0.097  -0.016
 -0.328  -6.055   0.501   0.076   1.198   0.244   3.978  -0.394  -0.077  -0.970   0.044   0.015  -0.202   0.082   0.085   0.007
 -2.506   0.510  -3.319   1.334   1.323   1.979  -0.394   1.841  -1.076  -1.031   0.036   0.012   0.071   0.210   0.153  -0.009
  0.293   0.077   1.339  -5.815  -0.238  -0.255  -0.077  -1.076   3.814   0.208   0.019   0.010   0.004  -0.195  -0.161   0.003
 -1.764   1.198   1.312  -0.242  -5.902   1.409  -0.970  -1.031   0.208   3.895  -0.045  -0.046   0.314  -0.100   0.016  -0.018
  0.012  -0.059  -0.049  -0.039   0.082  -0.021   0.044   0.036   0.019  -0.045  -0.113   0.064  -0.015   0.002  -0.000   0.004
 -0.022  -0.020  -0.016  -0.015   0.062   0.019   0.015   0.012   0.010  -0.046   0.064  -0.014   0.003   0.002   0.001  -0.001
 -0.292   0.283  -0.097  -0.007  -0.435   0.206  -0.202   0.071   0.004   0.314  -0.015   0.003   0.050   0.001   0.001  -0.003
 -0.208  -0.125  -0.324   0.271   0.130   0.159   0.082   0.210  -0.195  -0.100   0.002   0.002   0.001   0.039   0.019  -0.001
 -0.172  -0.115  -0.167   0.235  -0.004   0.097   0.085   0.153  -0.161   0.016  -0.000   0.001   0.001   0.019   0.017   0.000
  0.025  -0.008   0.009  -0.005   0.022  -0.016   0.007  -0.009   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.005   0.013  -0.005  -0.007  -0.008  -0.002  -0.007   0.004   0.005   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.004   0.002   0.001  -0.002   0.015   0.001  -0.002  -0.003   0.001  -0.010   0.002  -0.000   0.001  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.514   0.820   6.042   7.376
    2        0.512   0.815   6.036   7.363
    3        0.513   0.819   6.041   7.373
    4        0.513   0.817   6.039   7.370
    5        0.513   0.818   6.040   7.371
    6        0.512   0.816   6.037   7.365
    7        0.512   0.815   6.036   7.363
    8        0.511   0.813   6.034   7.358
    9        0.512   0.815   6.037   7.364
   10        0.512   0.815   6.037   7.363
   11        0.511   0.813   6.034   7.357
   12        0.512   0.815   6.037   7.364
   13        0.513   0.817   6.039   7.369
   14        0.513   0.818   6.040   7.371
   15        0.512   0.816   6.037   7.366
   16        0.514   0.820   6.042   7.376
   17        0.512   0.815   6.036   7.363
   18        0.513   0.818   6.040   7.372
   19        0.514   0.820   6.042   7.376
   20        0.512   0.815   6.036   7.363
   21        0.513   0.818   6.041   7.373
   22        0.513   0.817   6.039   7.369
   23        0.513   0.818   6.040   7.371
   24        0.512   0.816   6.037   7.365
   25        0.512   0.815   6.037   7.363
   26        0.511   0.813   6.034   7.357
   27        0.512   0.815   6.037   7.364
   28        0.512   0.815   6.037   7.363
   29        0.510   0.812   6.034   7.357
   30        0.512   0.815   6.037   7.364
   31        0.513   0.817   6.039   7.369
   32        0.513   0.818   6.040   7.371
   33        0.512   0.816   6.038   7.366
   34        0.514   0.820   6.042   7.376
   35        0.512   0.815   6.036   7.363
   36        0.513   0.818   6.040   7.372
   37        1.600   3.562   0.000   5.163
   38        1.600   3.561   0.000   5.161
   39        1.600   3.565   0.000   5.166
   40        1.600   3.561   0.000   5.161
   41        1.602   3.568   0.000   5.169
   42        1.602   3.569   0.000   5.171
   43        1.599   3.578   0.000   5.177
   44        1.599   3.578   0.000   5.177
   45        1.600   3.564   0.000   5.164
   46        1.600   3.560   0.000   5.160
   47        1.600   3.564   0.000   5.164
   48        1.600   3.560   0.000   5.160
   49        1.602   3.568   0.000   5.170
   50        1.602   3.570   0.000   5.172
   51        1.599   3.579   0.000   5.178
   52        1.599   3.578   0.000   5.177
   53        1.600   3.562   0.000   5.163
   54        1.600   3.561   0.000   5.161
   55        1.600   3.563   0.000   5.163
   56        1.600   3.562   0.000   5.162
   57        1.602   3.569   0.000   5.171
   58        1.602   3.569   0.000   5.171
   59        1.599   3.579   0.000   5.178
   60        1.599   3.579   0.000   5.178
   61        1.600   3.564   0.000   5.164
   62        1.600   3.562   0.000   5.161
   63        1.600   3.564   0.000   5.165
   64        1.600   3.561   0.000   5.161
   65        1.602   3.569   0.000   5.171
   66        1.602   3.569   0.000   5.171
   67        1.599   3.577   0.000   5.175
   68        1.599   3.579   0.000   5.178
   69        1.600   3.565   0.000   5.165
   70        1.600   3.562   0.000   5.162
   71        1.600   3.566   0.000   5.166
   72        1.600   3.561   0.000   5.161
   73        1.602   3.569   0.000   5.171
   74        1.602   3.567   0.000   5.169
   75        1.599   3.579   0.000   5.177
   76        1.599   3.577   0.000   5.175
   77        1.600   3.565   0.000   5.165
   78        1.600   3.561   0.000   5.161
   79        1.600   3.564   0.000   5.164
   80        1.600   3.562   0.000   5.162
   81        1.602   3.567   0.000   5.169
   82        1.602   3.569   0.000   5.171
   83        1.599   3.579   0.000   5.178
   84        1.599   3.579   0.000   5.177
   85        1.600   3.563   0.000   5.164
   86        1.600   3.560   0.000   5.160
   87        1.600   3.564   0.000   5.164
   88        1.600   3.561   0.000   5.161
   89        1.602   3.569   0.000   5.171
   90        1.602   3.568   0.000   5.170
   91        1.599   3.578   0.000   5.177
   92        1.599   3.578   0.000   5.177
   93        1.600   3.565   0.000   5.165
   94        1.600   3.562   0.000   5.162
   95        1.600   3.562   0.000   5.163
   96        1.600   3.560   0.000   5.160
   97        1.602   3.569   0.000   5.171
   98        1.602   3.569   0.000   5.170
   99        1.599   3.579   0.000   5.178
  100        1.599   3.578   0.000   5.177
  101        1.600   3.564   0.000   5.164
  102        1.600   3.561   0.000   5.161
  103        1.600   3.562   0.000   5.162
  104        1.600   3.560   0.000   5.160
  105        1.602   3.570   0.000   5.172
  106        1.602   3.568   0.000   5.170
  107        1.599   3.578   0.000   5.177
  108        1.599   3.579   0.000   5.178
  109        1.600   3.562   0.000   5.163
  110        1.600   3.561   0.000   5.161
  111        1.600   3.565   0.000   5.166
  112        1.600   3.560   0.000   5.161
  113        1.602   3.568   0.000   5.169
  114        1.602   3.569   0.000   5.170
  115        1.599   3.578   0.000   5.177
  116        1.599   3.578   0.000   5.177
  117        1.600   3.563   0.000   5.164
  118        1.600   3.560   0.000   5.160
  119        1.600   3.564   0.000   5.164
  120        1.600   3.560   0.000   5.160
  121        1.602   3.568   0.000   5.169
  122        1.602   3.570   0.000   5.172
  123        1.599   3.579   0.000   5.178
  124        1.599   3.578   0.000   5.177
  125        1.600   3.562   0.000   5.162
  126        1.600   3.561   0.000   5.161
  127        1.600   3.563   0.000   5.163
  128        1.600   3.562   0.000   5.162
  129        1.602   3.569   0.000   5.171
  130        1.602   3.569   0.000   5.171
  131        1.599   3.579   0.000   5.178
  132        1.599   3.579   0.000   5.178
  133        1.600   3.564   0.000   5.164
  134        1.600   3.562   0.000   5.161
  135        1.600   3.565   0.000   5.165
  136        1.600   3.561   0.000   5.161
  137        1.602   3.569   0.000   5.171
  138        1.602   3.569   0.000   5.171
  139        1.599   3.577   0.000   5.175
  140        1.599   3.579   0.000   5.178
  141        1.600   3.565   0.000   5.165
  142        1.600   3.562   0.000   5.162
  143        1.600   3.565   0.000   5.166
  144        1.600   3.561   0.000   5.161
  145        1.602   3.569   0.000   5.171
  146        1.602   3.567   0.000   5.169
  147        1.599   3.579   0.000   5.177
  148        1.599   3.577   0.000   5.175
  149        1.600   3.565   0.000   5.165
  150        1.600   3.561   0.000   5.161
  151        1.600   3.564   0.000   5.164
  152        1.600   3.562   0.000   5.162
  153        1.602   3.567   0.000   5.169
  154        1.602   3.569   0.000   5.171
  155        1.599   3.579   0.000   5.178
  156        1.599   3.578   0.000   5.177
  157        1.600   3.563   0.000   5.163
  158        1.600   3.560   0.000   5.160
  159        1.600   3.564   0.000   5.164
  160        1.600   3.561   0.000   5.162
  161        1.602   3.569   0.000   5.171
  162        1.602   3.568   0.000   5.170
  163        1.599   3.578   0.000   5.177
  164        1.599   3.578   0.000   5.178
  165        1.600   3.566   0.000   5.166
  166        1.600   3.562   0.000   5.162
  167        1.600   3.562   0.000   5.163
  168        1.600   3.560   0.000   5.160
  169        1.602   3.569   0.000   5.171
  170        1.602   3.569   0.000   5.170
  171        1.599   3.579   0.000   5.178
  172        1.599   3.578   0.000   5.177
  173        1.600   3.564   0.000   5.164
  174        1.600   3.560   0.000   5.160
  175        1.600   3.562   0.000   5.162
  176        1.600   3.560   0.000   5.160
  177        1.602   3.571   0.000   5.172
  178        1.602   3.568   0.000   5.170
  179        1.599   3.578   0.000   5.177
  180        1.599   3.579   0.000   5.179
  181        0.666   1.051   0.000   1.718
  182        0.666   1.051   0.000   1.717
  183        0.666   1.051   0.000   1.717
  184        0.666   1.050   0.000   1.716
  185        0.666   1.050   0.000   1.716
  186        0.666   1.051   0.000   1.717
  187        0.666   1.051   0.000   1.717
  188        0.666   1.051   0.000   1.717
  189        0.666   1.051   0.000   1.717
  190        0.666   1.051   0.000   1.717
  191        0.666   1.051   0.000   1.717
  192        0.666   1.051   0.000   1.717
  193        0.666   1.051   0.000   1.717
  194        0.666   1.051   0.000   1.717
  195        0.666   1.051   0.000   1.716
  196        0.666   1.050   0.000   1.716
  197        0.666   1.051   0.000   1.716
  198        0.666   1.052   0.000   1.718
  199        0.666   1.052   0.000   1.718
  200        0.666   1.051   0.000   1.717
  201        0.666   1.051   0.000   1.717
  202        0.666   1.050   0.000   1.716
  203        0.666   1.050   0.000   1.716
  204        0.666   1.051   0.000   1.717
  205        0.666   1.051   0.000   1.716
  206        0.666   1.051   0.000   1.717
  207        0.666   1.051   0.000   1.717
  208        0.666   1.051   0.000   1.717
  209        0.666   1.051   0.000   1.717
  210        0.666   1.051   0.000   1.717
  211        0.666   1.051   0.000   1.717
  212        0.666   1.051   0.000   1.718
  213        0.666   1.050   0.000   1.716
  214        0.666   1.050   0.000   1.716
  215        0.666   1.051   0.000   1.716
  216        0.666   1.052   0.000   1.718
--------------------------------------------------
tot        272.849 581.005 217.3711071.225



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.019   0.074   3.250   3.342
    2        0.019   0.074   3.266   3.359
    3        0.019   0.074   3.255   3.348
    4        0.019   0.074   3.256   3.349
    5        0.019   0.074   3.259   3.351
    6        0.019   0.074   3.267   3.360
    7        0.019   0.074   3.267   3.359
    8        0.019   0.074   3.277   3.369
    9        0.019   0.074   3.268   3.360
   10        0.019   0.074   3.266   3.359
   11        0.019   0.074   3.276   3.369
   12        0.019   0.074   3.268   3.360
   13        0.019   0.074   3.257   3.350
   14        0.019   0.074   3.258   3.351
   15        0.019   0.074   3.266   3.359
   16        0.019   0.074   3.250   3.342
   17        0.019   0.074   3.266   3.359
   18        0.019   0.074   3.256   3.349
   19        0.019   0.074   3.250   3.343
   20        0.019   0.074   3.266   3.359
   21        0.019   0.074   3.256   3.348
   22        0.019   0.074   3.257   3.350
   23        0.019   0.074   3.259   3.352
   24        0.019   0.074   3.267   3.360
   25        0.019   0.074   3.267   3.360
   26        0.019   0.074   3.277   3.370
   27        0.019   0.074   3.267   3.360
   28        0.019   0.074   3.266   3.359
   29        0.019   0.074   3.277   3.370
   30        0.019   0.074   3.268   3.360
   31        0.019   0.074   3.257   3.350
   32        0.019   0.074   3.258   3.351
   33        0.019   0.074   3.266   3.359
   34        0.019   0.074   3.249   3.342
   35        0.019   0.074   3.266   3.358
   36        0.019   0.074   3.256   3.349
   37        0.006   0.100   0.000   0.107
   38        0.007   0.114   0.000   0.122
   39        0.006   0.100   0.000   0.107
   40        0.007   0.112   0.000   0.119
   41        0.009   0.039   0.000   0.048
   42        0.009   0.041   0.000   0.050
   43        0.012   0.122   0.000   0.134
   44        0.012   0.123   0.000   0.135
   45        0.007   0.101   0.000   0.108
   46        0.007   0.114   0.000   0.121
   47        0.007   0.099   0.000   0.106
   48        0.007   0.113   0.000   0.120
   49        0.009   0.040   0.000   0.049
   50        0.009   0.041   0.000   0.050
   51        0.012   0.122   0.000   0.134
   52        0.012   0.123   0.000   0.135
   53        0.007   0.101   0.000   0.107
   54        0.007   0.113   0.000   0.120
   55        0.006   0.099   0.000   0.106
   56        0.007   0.112   0.000   0.120
   57        0.009   0.040   0.000   0.049
   58        0.009   0.040   0.000   0.049
   59        0.012   0.124   0.000   0.135
   60        0.012   0.123   0.000   0.135
   61        0.007   0.098   0.000   0.105
   62        0.007   0.111   0.000   0.119
   63        0.007   0.099   0.000   0.105
   64        0.007   0.111   0.000   0.118
   65        0.009   0.038   0.000   0.047
   66        0.009   0.038   0.000   0.047
   67        0.012   0.123   0.000   0.135
   68        0.012   0.124   0.000   0.136
   69        0.007   0.099   0.000   0.105
   70        0.007   0.112   0.000   0.120
   71        0.007   0.098   0.000   0.104
   72        0.007   0.111   0.000   0.119
   73        0.009   0.038   0.000   0.047
   74        0.009   0.038   0.000   0.047
   75        0.012   0.122   0.000   0.134
   76        0.012   0.123   0.000   0.135
   77        0.007   0.098   0.000   0.104
   78        0.007   0.111   0.000   0.118
   79        0.007   0.098   0.000   0.105
   80        0.007   0.112   0.000   0.120
   81        0.009   0.038   0.000   0.047
   82        0.009   0.038   0.000   0.047
   83        0.012   0.124   0.000   0.136
   84        0.012   0.122   0.000   0.134
   85        0.006   0.100   0.000   0.106
   86        0.007   0.113   0.000   0.120
   87        0.007   0.101   0.000   0.108
   88        0.007   0.113   0.000   0.120
   89        0.009   0.040   0.000   0.049
   90        0.009   0.040   0.000   0.049
   91        0.012   0.122   0.000   0.134
   92        0.012   0.123   0.000   0.135
   93        0.006   0.100   0.000   0.107
   94        0.007   0.112   0.000   0.120
   95        0.007   0.101   0.000   0.107
   96        0.007   0.114   0.000   0.122
   97        0.009   0.041   0.000   0.050
   98        0.009   0.040   0.000   0.049
   99        0.012   0.123   0.000   0.135
  100        0.012   0.122   0.000   0.134
  101        0.007   0.099   0.000   0.106
  102        0.007   0.112   0.000   0.119
  103        0.006   0.100   0.000   0.107
  104        0.007   0.113   0.000   0.121
  105        0.009   0.041   0.000   0.050
  106        0.009   0.039   0.000   0.048
  107        0.012   0.123   0.000   0.135
  108        0.012   0.122   0.000   0.134
  109        0.006   0.100   0.000   0.107
  110        0.007   0.114   0.000   0.122
  111        0.006   0.100   0.000   0.107
  112        0.007   0.112   0.000   0.119
  113        0.009   0.039   0.000   0.048
  114        0.009   0.041   0.000   0.050
  115        0.012   0.122   0.000   0.134
  116        0.012   0.123   0.000   0.135
  117        0.007   0.101   0.000   0.108
  118        0.007   0.114   0.000   0.121
  119        0.007   0.099   0.000   0.106
  120        0.007   0.113   0.000   0.120
  121        0.009   0.040   0.000   0.049
  122        0.009   0.041   0.000   0.050
  123        0.012   0.122   0.000   0.134
  124        0.012   0.123   0.000   0.135
  125        0.007   0.101   0.000   0.107
  126        0.007   0.113   0.000   0.120
  127        0.006   0.099   0.000   0.106
  128        0.007   0.112   0.000   0.120
  129        0.009   0.040   0.000   0.049
  130        0.009   0.040   0.000   0.049
  131        0.012   0.124   0.000   0.136
  132        0.012   0.123   0.000   0.135
  133        0.007   0.098   0.000   0.105
  134        0.007   0.111   0.000   0.119
  135        0.007   0.099   0.000   0.105
  136        0.007   0.111   0.000   0.118
  137        0.009   0.038   0.000   0.047
  138        0.009   0.038   0.000   0.047
  139        0.012   0.123   0.000   0.135
  140        0.012   0.124   0.000   0.136
  141        0.007   0.099   0.000   0.105
  142        0.007   0.112   0.000   0.120
  143        0.007   0.098   0.000   0.104
  144        0.007   0.111   0.000   0.119
  145        0.009   0.038   0.000   0.047
  146        0.009   0.038   0.000   0.047
  147        0.012   0.122   0.000   0.134
  148        0.012   0.123   0.000   0.135
  149        0.007   0.098   0.000   0.104
  150        0.007   0.111   0.000   0.118
  151        0.007   0.098   0.000   0.105
  152        0.007   0.112   0.000   0.120
  153        0.009   0.038   0.000   0.047
  154        0.009   0.038   0.000   0.047
  155        0.012   0.124   0.000   0.136
  156        0.012   0.122   0.000   0.134
  157        0.006   0.100   0.000   0.106
  158        0.007   0.113   0.000   0.120
  159        0.007   0.101   0.000   0.108
  160        0.007   0.113   0.000   0.120
  161        0.009   0.040   0.000   0.048
  162        0.009   0.040   0.000   0.049
  163        0.012   0.123   0.000   0.134
  164        0.012   0.123   0.000   0.135
  165        0.006   0.100   0.000   0.107
  166        0.007   0.113   0.000   0.120
  167        0.007   0.101   0.000   0.107
  168        0.007   0.114   0.000   0.122
  169        0.009   0.041   0.000   0.050
  170        0.009   0.040   0.000   0.048
  171        0.012   0.123   0.000   0.135
  172        0.012   0.122   0.000   0.134
  173        0.007   0.099   0.000   0.106
  174        0.007   0.111   0.000   0.119
  175        0.006   0.100   0.000   0.107
  176        0.007   0.114   0.000   0.121
  177        0.009   0.041   0.000   0.050
  178        0.009   0.039   0.000   0.048
  179        0.012   0.123   0.000   0.135
  180        0.012   0.122   0.000   0.134
  181        0.012   0.028   0.000   0.039
  182        0.012   0.028   0.000   0.039
  183        0.012   0.028   0.000   0.039
  184        0.012   0.028   0.000   0.040
  185        0.012   0.028   0.000   0.040
  186        0.012   0.028   0.000   0.040
  187        0.012   0.028   0.000   0.040
  188        0.012   0.028   0.000   0.040
  189        0.012   0.028   0.000   0.040
  190        0.012   0.028   0.000   0.040
  191        0.012   0.028   0.000   0.040
  192        0.012   0.028   0.000   0.040
  193        0.012   0.028   0.000   0.039
  194        0.012   0.028   0.000   0.039
  195        0.012   0.028   0.000   0.039
  196        0.012   0.028   0.000   0.040
  197        0.012   0.028   0.000   0.040
  198        0.012   0.028   0.000   0.039
  199        0.012   0.028   0.000   0.039
  200        0.012   0.028   0.000   0.039
  201        0.012   0.028   0.000   0.039
  202        0.012   0.028   0.000   0.040
  203        0.012   0.028   0.000   0.040
  204        0.012   0.028   0.000   0.040
  205        0.012   0.028   0.000   0.040
  206        0.012   0.028   0.000   0.040
  207        0.012   0.028   0.000   0.040
  208        0.012   0.028   0.000   0.040
  209        0.012   0.028   0.000   0.040
  210        0.012   0.028   0.000   0.040
  211        0.012   0.028   0.000   0.040
  212        0.012   0.028   0.000   0.039
  213        0.012   0.028   0.000   0.039
  214        0.012   0.028   0.000   0.040
  215        0.012   0.028   0.000   0.040
  216        0.012   0.028   0.000   0.039
--------------------------------------------------
tot          2.350  17.139 117.454 136.943

    CHARGE:  cpu time      0.1046: real time      0.1047
    FORLOC:  cpu time      0.0236: real time      0.0236
    FORNL :  cpu time      1.0050: real time      1.0054
    STRESS:  cpu time      7.4238: real time      7.4294
    FORCOR:  cpu time      1.1307: real time      1.1312
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3195.28477  3195.28477  3195.28477
  Ewald  -22391.27463-17356.05428-18832.14385    -0.64840    -0.04570   915.14052
  Hartree  8631.67009 11038.16218 10581.05310    -0.26878    -0.05954   510.15148
  E(xc)   -6644.55101 -6645.10459 -6645.84165     0.00148     0.00056     5.78544
  Local   -5136.12077-12564.61911-10611.76020     0.86598     0.11637 -1530.65784
  n-local -2810.35384 -2772.49386 -2775.57599    -0.02852     0.00790   -16.38998
  augment  2442.92707  2430.16784  2420.10846     0.00908    -0.00250    13.77075
  Kinetic 22760.11061 22754.24796 22732.61559     0.02060    -0.00716   110.97411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      47.69230    79.59092    63.74023    -0.04856     0.00994     8.77448
  in kB      27.91828    46.59120    37.31247    -0.02843     0.00582     5.13643
  external pressure =       37.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2736.97
      direct lattice vectors                 reciprocal lattice vectors
    11.831984854  0.000041263  0.231501299     0.084546775 -0.000000292 -0.001538510
     0.000054037 15.794102125 -0.000028080    -0.000000223  0.063314774  0.000000111
     0.266609424 -0.000024847 14.651169516    -0.001335913  0.000000126  0.068278247

  length of vectors
    11.834249382 15.794102125 14.653595081     0.084560773  0.063314774  0.068291315


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.376E+02 0.627E+01   0.998E+01 -.377E+02 -.648E+01   0.148E+01 -.111E+00 0.222E+00   0.333E-04 0.588E-02 0.330E-02
   -.124E+02 -.385E+02 0.647E+01   0.110E+02 0.385E+02 -.669E+01   0.152E+01 0.980E-01 0.248E+00   0.192E-02 -.112E-02 0.703E-03
   -.115E+02 0.385E+02 0.641E+01   0.100E+02 -.386E+02 -.661E+01   0.148E+01 -.127E+00 0.221E+00   0.177E-02 0.518E-02 0.107E-02
   -.125E+02 -.380E+02 0.654E+01   0.111E+02 0.380E+02 -.676E+01   0.151E+01 0.960E-01 0.261E+00   0.168E-02 -.149E-02 0.156E-02
   -.119E+02 0.377E+02 0.610E+01   0.105E+02 -.378E+02 -.627E+01   0.151E+01 -.121E+00 0.208E+00   0.208E-02 0.690E-02 0.134E-02
   -.125E+02 -.380E+02 0.612E+01   0.110E+02 0.380E+02 -.638E+01   0.151E+01 0.954E-01 0.271E+00   0.341E-02 -.230E-02 0.223E-02
   -.122E+02 0.429E+02 0.742E+01   0.108E+02 -.430E+02 -.768E+01   0.147E+01 -.129E+00 0.252E+00   0.236E-02 0.257E-02 0.114E-02
   -.118E+02 -.426E+02 0.616E+01   0.104E+02 0.427E+02 -.643E+01   0.144E+01 0.125E+00 0.282E+00   0.279E-02 -.302E-02 0.207E-02
   -.115E+02 0.423E+02 0.644E+01   0.101E+02 -.424E+02 -.670E+01   0.143E+01 -.104E+00 0.274E+00   0.277E-02 0.247E-02 0.324E-02
   -.123E+02 -.429E+02 0.740E+01   0.109E+02 0.430E+02 -.765E+01   0.147E+01 0.130E+00 0.251E+00   0.240E-02 -.223E-02 0.109E-02
   -.118E+02 0.426E+02 0.614E+01   0.105E+02 -.427E+02 -.640E+01   0.145E+01 -.124E+00 0.283E+00   0.293E-02 0.269E-02 0.984E-03
   -.115E+02 -.424E+02 0.645E+01   0.101E+02 0.425E+02 -.671E+01   0.144E+01 0.106E+00 0.273E+00   0.244E-02 -.223E-02 0.213E-02
   -.126E+02 0.380E+02 0.657E+01   0.111E+02 -.380E+02 -.680E+01   0.151E+01 -.984E-01 0.259E+00   0.237E-02 0.182E-02 0.123E-02
   -.119E+02 -.377E+02 0.613E+01   0.104E+02 0.378E+02 -.631E+01   0.151E+01 0.119E+00 0.207E+00   0.186E-02 -.655E-02 0.150E-02
   -.125E+02 0.380E+02 0.616E+01   0.110E+02 -.380E+02 -.642E+01   0.151E+01 -.946E-01 0.268E+00   0.326E-02 0.214E-02 0.197E-02
   -.114E+02 -.377E+02 0.623E+01   0.995E+01 0.378E+02 -.643E+01   0.148E+01 0.111E+00 0.224E+00   0.144E-03 -.623E-02 0.346E-02
   -.124E+02 0.385E+02 0.648E+01   0.110E+02 -.386E+02 -.670E+01   0.152E+01 -.986E-01 0.250E+00   0.192E-02 0.106E-02 0.105E-02
   -.116E+02 -.385E+02 0.633E+01   0.101E+02 0.387E+02 -.654E+01   0.148E+01 0.128E+00 0.224E+00   0.193E-02 -.515E-02 0.599E-03
   -.115E+02 0.376E+02 0.624E+01   0.101E+02 -.377E+02 -.645E+01   0.149E+01 -.110E+00 0.223E+00   0.770E-03 0.568E-02 0.311E-02
   -.125E+02 -.384E+02 0.646E+01   0.110E+02 0.385E+02 -.669E+01   0.152E+01 0.969E-01 0.249E+00   0.230E-02 -.103E-02 0.507E-03
   -.115E+02 0.384E+02 0.639E+01   0.101E+02 -.386E+02 -.660E+01   0.148E+01 -.126E+00 0.223E+00   0.163E-02 0.573E-02 0.747E-03
   -.126E+02 -.380E+02 0.654E+01   0.111E+02 0.380E+02 -.677E+01   0.151E+01 0.962E-01 0.262E+00   0.227E-02 -.181E-02 0.151E-02
   -.120E+02 0.377E+02 0.613E+01   0.105E+02 -.378E+02 -.630E+01   0.151E+01 -.122E+00 0.208E+00   0.157E-02 0.673E-02 0.160E-02
   -.125E+02 -.380E+02 0.612E+01   0.111E+02 0.381E+02 -.638E+01   0.151E+01 0.956E-01 0.271E+00   0.304E-02 -.241E-02 0.231E-02
   -.123E+02 0.430E+02 0.744E+01   0.109E+02 -.430E+02 -.771E+01   0.147E+01 -.131E+00 0.251E+00   0.271E-02 0.302E-02 0.140E-02
   -.119E+02 -.426E+02 0.620E+01   0.105E+02 0.426E+02 -.647E+01   0.145E+01 0.125E+00 0.282E+00   0.263E-02 -.286E-02 0.166E-02
   -.115E+02 0.423E+02 0.646E+01   0.101E+02 -.424E+02 -.672E+01   0.144E+01 -.104E+00 0.273E+00   0.278E-02 0.209E-02 0.298E-02
   -.124E+02 -.429E+02 0.737E+01   0.110E+02 0.429E+02 -.762E+01   0.147E+01 0.130E+00 0.252E+00   0.244E-02 -.226E-02 0.118E-02
   -.119E+02 0.426E+02 0.612E+01   0.105E+02 -.427E+02 -.638E+01   0.145E+01 -.126E+00 0.285E+00   0.299E-02 0.259E-02 0.934E-03
   -.115E+02 -.424E+02 0.644E+01   0.101E+02 0.425E+02 -.670E+01   0.144E+01 0.106E+00 0.273E+00   0.355E-02 -.245E-02 0.237E-02
   -.126E+02 0.380E+02 0.655E+01   0.111E+02 -.380E+02 -.679E+01   0.151E+01 -.972E-01 0.260E+00   0.176E-02 0.163E-02 0.107E-02
   -.118E+02 -.378E+02 0.618E+01   0.104E+02 0.378E+02 -.636E+01   0.151E+01 0.120E+00 0.207E+00   0.181E-02 -.697E-02 0.167E-02
   -.125E+02 0.379E+02 0.616E+01   0.111E+02 -.380E+02 -.642E+01   0.151E+01 -.941E-01 0.269E+00   0.323E-02 0.224E-02 0.220E-02
   -.115E+02 -.377E+02 0.625E+01   0.100E+02 0.378E+02 -.645E+01   0.149E+01 0.112E+00 0.223E+00   0.570E-03 -.593E-02 0.339E-02
   -.125E+02 0.386E+02 0.646E+01   0.110E+02 -.386E+02 -.668E+01   0.152E+01 -.998E-01 0.249E+00   0.250E-02 0.115E-02 0.119E-02
   -.116E+02 -.385E+02 0.632E+01   0.101E+02 0.387E+02 -.653E+01   0.148E+01 0.127E+00 0.223E+00   0.175E-02 -.495E-02 0.262E-03
   -.825E+02 0.172E+02 -.100E+03   0.108E+03 -.261E+02 0.109E+03   -.252E+02 0.872E+01 -.859E+01   -.848E-02 0.805E-02 0.880E-02
   0.887E+02 0.901E+02 0.701E+02   -.113E+03 -.927E+02 -.867E+02   0.243E+02 0.251E+01 0.164E+02   0.721E-02 -.125E-01 0.212E-02
   -.827E+02 -.177E+02 -.991E+02   0.109E+03 0.265E+02 0.108E+03   -.253E+02 -.849E+01 -.849E+01   -.734E-02 -.717E-02 0.148E-01
   0.885E+02 -.902E+02 0.697E+02   -.113E+03 0.926E+02 -.863E+02   0.243E+02 -.233E+01 0.164E+02   0.731E-02 0.791E-02 0.229E-02
   -.116E+03 -.503E+01 0.657E+02   0.130E+03 0.225E+02 -.809E+02   -.138E+02 -.172E+02 0.149E+02   -.819E-03 -.698E-02 0.278E-02
   -.117E+03 0.201E+01 0.667E+02   0.131E+03 -.192E+02 -.822E+02   -.137E+02 0.169E+02 0.151E+02   0.651E-02 0.168E-01 0.120E-02
   0.117E+03 -.499E+02 -.402E+02   -.130E+03 0.525E+02 0.643E+02   0.126E+02 -.262E+01 -.236E+02   -.680E-02 0.930E-02 -.107E-01
   0.117E+03 0.478E+02 -.410E+02   -.130E+03 -.501E+02 0.651E+02   0.126E+02 0.221E+01 -.237E+02   -.119E-02 -.376E-02 -.779E-02
   -.824E+02 0.175E+02 -.991E+02   0.108E+03 -.265E+02 0.108E+03   -.252E+02 0.878E+01 -.849E+01   -.832E-02 0.100E-01 0.118E-01
   0.884E+02 0.896E+02 0.699E+02   -.113E+03 -.920E+02 -.864E+02   0.243E+02 0.245E+01 0.164E+02   0.792E-02 -.158E-01 -.168E-02
   -.823E+02 -.178E+02 -.993E+02   0.108E+03 0.265E+02 0.108E+03   -.253E+02 -.847E+01 -.849E+01   -.679E-02 -.536E-02 0.237E-02
   0.884E+02 -.907E+02 0.702E+02   -.113E+03 0.932E+02 -.868E+02   0.243E+02 -.244E+01 0.164E+02   0.708E-02 0.113E-01 0.227E-02
   -.116E+03 -.410E+01 0.663E+02   0.130E+03 0.215E+02 -.815E+02   -.137E+02 -.171E+02 0.149E+02   0.525E-02 -.138E-01 0.148E-02
   -.117E+03 0.235E+01 0.665E+02   0.131E+03 -.197E+02 -.819E+02   -.137E+02 0.170E+02 0.150E+02   0.955E-02 0.189E-01 0.278E-04
   0.118E+03 -.496E+02 -.405E+02   -.130E+03 0.522E+02 0.646E+02   0.126E+02 -.256E+01 -.236E+02   -.101E-01 0.897E-02 -.140E-01
   0.117E+03 0.479E+02 -.399E+02   -.130E+03 -.501E+02 0.638E+02   0.126E+02 0.211E+01 -.236E+02   -.238E-02 -.518E-02 -.878E-02
   -.823E+02 0.170E+02 -.998E+02   0.108E+03 -.258E+02 0.108E+03   -.253E+02 0.865E+01 -.851E+01   -.867E-02 0.107E-01 0.137E-01
   0.887E+02 0.900E+02 0.698E+02   -.114E+03 -.924E+02 -.864E+02   0.243E+02 0.244E+01 0.165E+02   0.792E-02 -.180E-01 -.150E-02
   -.828E+02 -.176E+02 -.996E+02   0.109E+03 0.263E+02 0.108E+03   -.253E+02 -.847E+01 -.860E+01   -.630E-02 -.672E-02 0.267E-02
   0.884E+02 -.904E+02 0.696E+02   -.113E+03 0.928E+02 -.862E+02   0.244E+02 -.232E+01 0.164E+02   0.881E-02 0.198E-01 0.321E-03
   -.116E+03 -.513E+01 0.657E+02   0.130E+03 0.228E+02 -.809E+02   -.138E+02 -.173E+02 0.148E+02   0.104E-01 -.196E-01 -.895E-03
   -.116E+03 0.262E+01 0.661E+02   0.130E+03 -.200E+02 -.816E+02   -.137E+02 0.171E+02 0.151E+02   0.105E-01 0.207E-01 -.171E-02
   0.117E+03 -.500E+02 -.410E+02   -.130E+03 0.526E+02 0.652E+02   0.126E+02 -.263E+01 -.237E+02   -.104E-01 0.109E-01 -.143E-01
   0.117E+03 0.478E+02 -.407E+02   -.130E+03 -.500E+02 0.647E+02   0.125E+02 0.213E+01 -.236E+02   -.976E-02 -.966E-02 -.132E-01
   -.829E+02 0.194E+02 -.100E+03   0.109E+03 -.276E+02 0.109E+03   -.254E+02 0.798E+01 -.847E+01   -.732E-02 0.644E-02 0.461E-02
   0.881E+02 0.871E+02 0.699E+02   -.113E+03 -.892E+02 -.865E+02   0.242E+02 0.211E+01 0.164E+02   0.690E-02 -.954E-02 0.177E-02
   -.831E+02 -.190E+02 -.996E+02   0.109E+03 0.272E+02 0.108E+03   -.254E+02 -.801E+01 -.842E+01   -.773E-02 -.668E-02 0.660E-02
   0.879E+02 -.866E+02 0.692E+02   -.112E+03 0.886E+02 -.857E+02   0.241E+02 -.199E+01 0.163E+02   0.790E-02 0.173E-01 -.219E-03
   -.117E+03 -.903E+01 0.665E+02   0.131E+03 0.268E+02 -.819E+02   -.138E+02 -.174E+02 0.151E+02   0.656E-02 -.155E-01 0.644E-03
   -.117E+03 0.873E+01 0.669E+02   0.131E+03 -.264E+02 -.824E+02   -.138E+02 0.173E+02 0.151E+02   0.350E-02 0.121E-01 0.146E-02
   0.118E+03 -.455E+02 -.400E+02   -.130E+03 0.482E+02 0.639E+02   0.124E+02 -.266E+01 -.237E+02   -.336E-02 0.481E-02 -.990E-02
   0.117E+03 0.455E+02 -.409E+02   -.130E+03 -.482E+02 0.651E+02   0.123E+02 0.264E+01 -.238E+02   -.101E-01 -.807E-02 -.137E-01
   -.831E+02 0.190E+02 -.995E+02   0.109E+03 -.272E+02 0.108E+03   -.254E+02 0.800E+01 -.841E+01   -.754E-02 0.668E-02 0.110E-01
   0.880E+02 0.872E+02 0.696E+02   -.113E+03 -.892E+02 -.861E+02   0.241E+02 0.202E+01 0.163E+02   0.739E-02 -.148E-01 0.147E-02
   -.832E+02 -.190E+02 -.991E+02   0.109E+03 0.272E+02 0.107E+03   -.255E+02 -.793E+01 -.836E+01   -.724E-02 -.776E-02 0.146E-01
   0.881E+02 -.871E+02 0.699E+02   -.113E+03 0.892E+02 -.865E+02   0.242E+02 -.212E+01 0.164E+02   0.733E-02 0.498E-02 0.268E-02
   -.117E+03 -.864E+01 0.669E+02   0.131E+03 0.263E+02 -.824E+02   -.138E+02 -.173E+02 0.151E+02   0.296E-02 -.115E-01 0.194E-02
   -.118E+03 0.836E+01 0.665E+02   0.132E+03 -.259E+02 -.818E+02   -.139E+02 0.173E+02 0.150E+02   0.757E-02 0.160E-01 0.121E-02
   0.117E+03 -.456E+02 -.403E+02   -.130E+03 0.483E+02 0.644E+02   0.123E+02 -.269E+01 -.237E+02   -.778E-02 0.637E-02 -.116E-01
   0.118E+03 0.455E+02 -.398E+02   -.130E+03 -.482E+02 0.638E+02   0.124E+02 0.265E+01 -.237E+02   -.767E-04 -.363E-02 -.759E-02
   -.832E+02 0.191E+02 -.991E+02   0.109E+03 -.272E+02 0.107E+03   -.254E+02 0.793E+01 -.838E+01   -.709E-02 0.698E-02 0.820E-02
   0.879E+02 0.865E+02 0.691E+02   -.112E+03 -.885E+02 -.856E+02   0.241E+02 0.198E+01 0.163E+02   0.782E-02 -.117E-01 0.241E-04
   -.829E+02 -.194E+02 -.100E+03   0.109E+03 0.276E+02 0.109E+03   -.254E+02 -.801E+01 -.848E+01   -.683E-02 -.558E-02 0.790E-03
   0.880E+02 -.869E+02 0.695E+02   -.113E+03 0.890E+02 -.860E+02   0.241E+02 -.200E+01 0.163E+02   0.660E-02 0.118E-01 0.141E-02
   -.118E+03 -.839E+01 0.664E+02   0.132E+03 0.259E+02 -.817E+02   -.139E+02 -.173E+02 0.150E+02   0.541E-02 -.137E-01 0.176E-02
   -.117E+03 0.902E+01 0.665E+02   0.131E+03 -.268E+02 -.819E+02   -.139E+02 0.174E+02 0.151E+02   0.553E-02 0.139E-01 0.111E-02
   0.117E+03 -.455E+02 -.409E+02   -.130E+03 0.482E+02 0.651E+02   0.124E+02 -.263E+01 -.238E+02   -.588E-02 0.606E-02 -.114E-01
   0.117E+03 0.456E+02 -.403E+02   -.130E+03 -.483E+02 0.643E+02   0.123E+02 0.269E+01 -.237E+02   -.529E-02 -.521E-02 -.107E-01
   -.829E+02 0.177E+02 -.996E+02   0.109E+03 -.264E+02 0.108E+03   -.253E+02 0.848E+01 -.858E+01   -.626E-02 0.754E-02 0.770E-02
   0.884E+02 0.906E+02 0.702E+02   -.113E+03 -.931E+02 -.868E+02   0.243E+02 0.244E+01 0.164E+02   0.803E-02 -.152E-01 0.592E-03
   -.825E+02 -.176E+02 -.990E+02   0.108E+03 0.265E+02 0.108E+03   -.252E+02 -.878E+01 -.849E+01   -.806E-02 -.971E-02 0.117E-01
   0.888E+02 -.901E+02 0.698E+02   -.114E+03 0.925E+02 -.864E+02   0.243E+02 -.244E+01 0.165E+02   0.729E-02 0.136E-01 0.521E-04
   -.116E+03 -.248E+01 0.661E+02   0.130E+03 0.199E+02 -.816E+02   -.137E+02 -.171E+02 0.151E+02   0.115E-01 -.217E-01 -.136E-02
   -.116E+03 0.413E+01 0.662E+02   0.130E+03 -.215E+02 -.815E+02   -.137E+02 0.171E+02 0.149E+02   0.625E-02 0.146E-01 0.130E-02
   0.117E+03 -.478E+02 -.400E+02   -.130E+03 0.500E+02 0.639E+02   0.126E+02 -.211E+01 -.235E+02   -.589E-02 0.683E-02 -.111E-01
   0.117E+03 0.500E+02 -.410E+02   -.130E+03 -.527E+02 0.651E+02   0.126E+02 0.263E+01 -.237E+02   -.681E-02 -.909E-02 -.119E-01
   -.827E+02 0.177E+02 -.991E+02   0.109E+03 -.264E+02 0.108E+03   -.253E+02 0.850E+01 -.849E+01   -.758E-02 0.678E-02 0.123E-01
   0.884E+02 0.904E+02 0.696E+02   -.113E+03 -.928E+02 -.862E+02   0.244E+02 0.233E+01 0.164E+02   0.876E-02 -.170E-01 0.102E-02
   -.823E+02 -.170E+02 -.998E+02   0.108E+03 0.258E+02 0.108E+03   -.253E+02 -.865E+01 -.851E+01   -.849E-02 -.993E-02 0.862E-02
   0.886E+02 -.902E+02 0.701E+02   -.113E+03 0.928E+02 -.867E+02   0.243E+02 -.252E+01 0.164E+02   0.740E-02 0.177E-01 0.854E-03
   -.117E+03 -.201E+01 0.667E+02   0.131E+03 0.192E+02 -.822E+02   -.137E+02 -.169E+02 0.151E+02   0.575E-02 -.161E-01 0.179E-02
   -.116E+03 0.496E+01 0.657E+02   0.130E+03 -.226E+02 -.809E+02   -.138E+02 0.173E+02 0.148E+02   0.793E-02 0.171E-01 -.127E-03
   0.117E+03 -.479E+02 -.406E+02   -.130E+03 0.501E+02 0.646E+02   0.125E+02 -.215E+01 -.236E+02   -.749E-02 0.904E-02 -.117E-01
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   0.655E+01 0.184E+02 -.104E+01   -.633E+01 -.170E+02 0.188E+01   -.298E+00 -.116E+01 -.857E+00   -.815E-03 -.321E-02 -.829E-03
   0.687E+01 -.184E+02 -.103E+01   -.659E+01 0.168E+02 0.191E+01   -.417E+00 0.141E+01 -.886E+00   0.161E-03 0.273E-02 0.112E-02
   0.611E+01 0.188E+02 -.751E+00   -.596E+01 -.173E+02 0.164E+01   -.147E+00 -.135E+01 -.912E+00   -.239E-03 -.470E-02 0.628E-03
   0.658E+01 -.178E+02 -.104E+01   -.637E+01 0.163E+02 0.188E+01   -.307E+00 0.122E+01 -.832E+00   0.619E-03 0.162E-02 -.175E-02
   0.640E+01 0.183E+02 -.812E+00   -.625E+01 -.168E+02 0.171E+01   -.171E+00 -.110E+01 -.956E+00   0.575E-05 -.163E-02 -.813E-03
 -----------------------------------------------------------------------------------------------
   0.400E+02 -.834E-01 0.448E+02   0.141E-11 -.150E-11 -.282E-12   -.408E+02 0.823E-01 -.493E+02   0.781E-01 0.116E-02 -.120E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57044      3.50803      2.21948        -0.056133     -0.190691      0.010623
      4.57543      1.75599      4.71913        -0.008373      0.145994      0.013882
      1.65595      3.50625      7.10426        -0.040976     -0.243655      0.011880
      4.66272      1.75559      9.60476        -0.024898      0.143708      0.027296
      1.74770      3.50637     11.98317         0.001816     -0.176487      0.038890
      4.75126      1.75641     14.48962        -0.007317      0.125079      0.003072
      1.57624      8.78124      2.21913        -0.018823     -0.156573     -0.013373
      4.57769      7.01200      4.72074        -0.008856      0.179868     -0.002002
      1.66342      8.78194      7.10471        -0.010506     -0.152270      0.007925
      4.66777      7.01283      9.60252        -0.024563      0.169236     -0.005709
      1.75295      8.78208     11.98822        -0.005338     -0.182167      0.009589
      4.75466      7.01204     14.48811        -0.010350      0.163866      0.004974
      1.57143     14.03844      2.22132        -0.023891     -0.144332      0.019309
      4.57229     12.28788      4.71565        -0.002656      0.169493      0.031804
      1.65990     14.03761      7.10624        -0.007336     -0.126026     -0.001372
      4.66177     12.28605      9.60285        -0.058393      0.190930      0.019032
      1.75067     14.03807     11.98673        -0.003979     -0.146786      0.021890
      4.74707     12.28778     14.48760        -0.034073      0.244582      0.014221
      7.48622      3.50798      2.33517        -0.046443     -0.185933      0.013347
     10.49137      1.75608      4.83481        -0.003716      0.138253      0.015740
      7.57183      3.50623      7.22013        -0.039079     -0.237236      0.010571
     10.57866      1.75572      9.72049        -0.021080      0.140368      0.026377
      7.66356      3.50646     12.09892         0.006819     -0.178937      0.039983
     10.66714      1.75646     14.60534        -0.003917      0.125023      0.003745
      7.49212      8.78135      2.33499        -0.016886     -0.161671     -0.019292
     10.49363      7.01216      4.83645        -0.005396      0.173646     -0.001255
      7.57936      8.78192      7.22046        -0.009577     -0.154685      0.006990
     10.58361      7.01288      9.71829        -0.016411      0.163516     -0.005376
      7.66880      8.78221     12.10391        -0.001486     -0.184846      0.011227
     10.67059      7.01203     14.60389        -0.009016      0.162607      0.004600
      7.48728     14.03841      2.33708        -0.017825     -0.143164      0.020187
     10.48830     12.28781      4.83147        -0.004086      0.175254      0.026888
      7.57584     14.03756      7.22199        -0.003367     -0.119681     -0.000064
     10.57773     12.28608      9.71852        -0.052918      0.194127      0.021812
      7.66664     14.03828     12.10248        -0.001459     -0.155869      0.021243
     10.66307     12.28783     14.60333        -0.033401      0.243441      0.014437
      1.40374      3.75116      3.96146         0.471740     -0.169926      0.104200
      1.68998      1.79150      1.77122        -0.427692     -0.049043     -0.158579
      4.31057      1.50685      1.57896         0.561375      0.228532      0.063779
      4.70029      3.47302      4.26969        -0.427539      0.054214     -0.161709
     11.73160      0.60177      4.44106         0.230699      0.280786     -0.314475
      2.80375      4.66072      1.82189         0.284390     -0.225958     -0.316741
      0.14790      4.12847      1.34491        -0.249540      0.053161      0.420166
      3.14509      1.14471      3.84698        -0.239555     -0.065594      0.416425
      1.48735      3.74841      8.84631         0.504755     -0.185775      0.101098
      1.77894      1.78822      6.65433        -0.423275     -0.017808     -0.150219
      4.40107      1.50482      6.45961         0.523023      0.213639      0.072074
      4.78445      3.47183      9.15682        -0.411260      0.085179     -0.149382
     11.81515      0.60060      9.32551         0.259241      0.234432     -0.314291
      2.88961      4.65946      6.70868         0.281719     -0.268926     -0.332750
      0.23465      4.12814      6.22915        -0.256908      0.052082      0.454759
      3.23534      1.14647      8.72920        -0.248535     -0.070017      0.392060
      1.57991      3.75156     13.72543         0.466264     -0.173123      0.102169
      1.87125      1.78935     11.53569        -0.458746     -0.030037     -0.170103
      4.49226      1.50661     11.34606         0.504088      0.207079      0.066791
      4.87556      3.47270     14.04009        -0.451604      0.061652     -0.177534
     11.90756      0.60249     14.21123         0.234602      0.321519     -0.325012
      2.98372      4.66023     11.58589         0.244519     -0.307513     -0.326047
      0.32186      4.12892     11.11606        -0.266464      0.061370      0.414164
      3.32488      1.14587     13.61213        -0.251267     -0.066321      0.447642
      1.40666      9.04256      3.95722         0.514870     -0.198458      0.102169
      1.70262      7.06307      1.77184        -0.437163     -0.024394     -0.170732
      4.31808      6.75250      1.57604         0.538305      0.202589      0.082179
      4.70666      8.73040      4.27086        -0.412465      0.029814     -0.159251
     11.73932      5.86414      4.43681         0.233689      0.369360     -0.339277
      2.81847      9.93223      1.82082         0.236921     -0.360067     -0.340529
      0.14873      9.40242      1.34906        -0.257342      0.064794      0.353925
      3.15032      6.39170      3.84779        -0.247242     -0.059321      0.439201
      1.49344      9.04192      8.84382         0.540889     -0.204120      0.079817
      1.79003      7.06428      6.65755        -0.422589     -0.057324     -0.170295
      4.40477      6.74792      6.45948         0.576810      0.221893      0.056115
      4.79377      8.73110      9.15522        -0.429836      0.025999     -0.167616
     11.82566      5.86190      9.32012         0.239632      0.351857     -0.339874
      2.90795      9.92878      6.70516         0.252389     -0.276068     -0.321898
      0.24008      9.40410      6.22905        -0.259543      0.060037      0.422422
      3.24006      6.39210      8.73281        -0.261062     -0.068586      0.341339
      1.58024      9.04596     13.72719         0.566338     -0.218793      0.054690
      1.88212      7.06359     11.53862        -0.417905     -0.026157     -0.160212
      4.49788      6.75204     11.34082         0.513436      0.197038      0.100263
      4.88149      8.73013     14.04096        -0.432730      0.041833     -0.171070
     11.91520      5.86526     14.20436         0.251855      0.278422     -0.321957
      2.99862      9.92995     11.58885         0.235249     -0.371778     -0.341698
      0.32552      9.40210     11.11552        -0.248854      0.060927      0.439417
      3.33137      6.38985     13.61264        -0.260643     -0.061430      0.414017
      1.40058     14.28722      3.96266         0.520635     -0.214573      0.061255
      1.69327     12.32199      1.77325        -0.417519     -0.075280     -0.150451
      4.31196     12.04546      1.57871         0.510178      0.189713      0.093960
      4.69574     14.00470      4.26792        -0.456482      0.034902     -0.169705
     11.72433     11.13429      4.43401         0.247027      0.288156     -0.320291
      2.80778     15.19370      1.82633         0.258858     -0.237078     -0.314395
      0.14399     14.64777      1.34565        -0.244941      0.068876      0.396232
      3.14638     11.66513      3.84846        -0.263670     -0.061310      0.405159
      1.48597     14.28709      8.84663         0.554914     -0.226114      0.071242
      1.78419     12.32127      6.65674        -0.449476     -0.061456     -0.176213
      4.40455     12.04257      6.45771         0.467100      0.173979      0.104833
      4.78114     14.00256      9.15467        -0.417424      0.056692     -0.152769
     11.81109     11.13347      9.32115         0.284906      0.225464     -0.317598
      2.90020     15.19134      6.71193         0.238263     -0.301421     -0.319686
      0.23355     14.64828      6.22896        -0.253145      0.068912      0.428133
      3.23923     11.66551      8.72823        -0.248275     -0.052314      0.430509
      1.57639     14.28920     13.72742         0.523692     -0.215680      0.068095
      1.87572     12.32103     11.53730        -0.430861     -0.051986     -0.162400
      4.49526     12.04281     11.34504         0.464192      0.167400      0.102241
      4.87032     14.00589     14.03763        -0.418098      0.018662     -0.146349
     11.89699     11.13435     14.20766         0.274902      0.290888     -0.336903
      2.99096     15.19222     11.59339         0.233309     -0.285728     -0.318382
      0.32059     14.64975     11.11488        -0.243382      0.067383      0.411570
      3.32584     11.66596     13.61250        -0.257362     -0.052672      0.458719
      7.31969      3.75115      4.07725         0.473532     -0.170208      0.101063
      7.60589      1.79148      1.88695        -0.427114     -0.050455     -0.158535
     10.22654      1.50683      1.69467         0.560770      0.228732      0.064050
     10.61619      3.47291      4.38542        -0.422619      0.060482     -0.159896
      5.81555      0.60189      4.32535         0.234924      0.274818     -0.314840
      8.71981      4.66082      1.93762         0.279243     -0.231713     -0.315205
      6.06393      4.12846      1.46062        -0.253200      0.054361      0.420703
      9.06106      1.14474      3.96268        -0.239808     -0.065377      0.418646
      7.40326      3.74848      8.96216         0.501452     -0.184463      0.103047
      7.69500      1.78841      6.77005        -0.420207     -0.022681     -0.149597
     10.31715      1.50475      6.57535         0.521809      0.214004      0.070514
     10.70057      3.47191      9.27249        -0.412597      0.083878     -0.150134
      5.89905      0.60071      9.20974         0.263365      0.222242     -0.312948
      8.80567      4.65969      6.82449         0.277296     -0.285076     -0.334969
      6.15061      4.12824      6.34477        -0.255381      0.051377      0.458462
      9.15138      1.14643      8.84484        -0.248790     -0.069177      0.396334
      7.49598      3.75153     13.84119         0.462074     -0.171491      0.103961
      7.78715      1.78935     11.65141        -0.457446     -0.028824     -0.168692
     10.40810      1.50671     11.46177         0.506925      0.208212      0.066188
     10.79161      3.47282     14.15591        -0.455443      0.057731     -0.179091
      5.99160      0.60251     14.09550         0.236456      0.318151     -0.324633
      8.89972      4.66035     11.70165         0.242157     -0.312883     -0.326513
      6.23775      4.12895     11.23193        -0.268954      0.063060      0.413015
      9.24082      1.14602     13.72786        -0.252402     -0.067127      0.446992
      7.32249      9.04262      4.07298         0.522029     -0.201135      0.102355
      7.61865      7.06296      1.88759        -0.440234     -0.017241     -0.170525
     10.23400      6.75235      1.69183         0.543705      0.205422      0.079997
     10.62275      8.73046      4.38664        -0.414564      0.030781     -0.160731
      5.82323      5.86423      4.32103         0.237717      0.363900     -0.339750
      8.73439      9.93229      1.93653         0.236687     -0.360081     -0.340249
      6.06469      9.40240      1.46489        -0.258527      0.065777      0.348157
      9.06627      6.39172      3.96361        -0.247039     -0.058886      0.437241
      7.40940      9.04187      8.95952         0.539536     -0.203168      0.081057
      7.70604      7.06415      6.77329        -0.425036     -0.053349     -0.170097
     10.32078      6.74799      6.57516         0.573496      0.221221      0.057299
     10.70982      8.73109      9.27104        -0.430666      0.027532     -0.168422
      5.90952      5.86196      9.20437         0.244218      0.345159     -0.339977
      8.82397      9.92859      6.82089         0.253027     -0.263402     -0.318080
      6.15600      9.40402      6.34493        -0.260247      0.061011      0.414737
      9.15624      6.39214      8.84857        -0.264524     -0.069926      0.335178
      7.49616      9.04604     13.84295         0.567075     -0.219432      0.053545
      7.79809      7.06358     11.65437        -0.417249     -0.023927     -0.159068
     10.41379      6.75197     11.45663         0.518309      0.199682      0.098342
     10.79752      8.73011     14.15668        -0.432310      0.042017     -0.170972
      5.99921      5.86526     14.08862         0.252632      0.277344     -0.322034
      8.91460      9.93024     11.70462         0.233024     -0.386005     -0.345196
      6.24156      9.40212     11.23105        -0.250294      0.060564      0.445116
      9.24733      6.38986     13.72855        -0.261535     -0.061997      0.408304
      7.31666     14.28711      4.07834         0.512062     -0.210439      0.066354
      7.60925     12.32204      1.88898        -0.415502     -0.077383     -0.149675
     10.22795     12.04549      1.69441         0.510359      0.189415      0.093972
     10.61191     14.00479      4.38368        -0.463000      0.026828     -0.171412
      5.80834     11.13427      4.31822         0.245768      0.286262     -0.318680
      8.72385     15.19362      1.94206         0.256604     -0.235431     -0.312614
      6.06003     14.64778      1.46137        -0.247582      0.069581      0.399778
      9.06239     11.66507      3.96407        -0.262389     -0.060004      0.413878
      7.40189     14.28715      8.96240         0.560179     -0.228370      0.069495
      7.70018     12.32138      6.77257        -0.450543     -0.065573     -0.177876
     10.32057     12.04259      6.57336         0.464306      0.172499      0.110424
     10.69716     14.00270      9.27043        -0.420949      0.052566     -0.153857
      5.89506     11.13339      9.20543         0.285516      0.228686     -0.319133
      8.81620     15.19146      6.82774         0.235724     -0.308379     -0.321309
      6.14962     14.64824      6.34465        -0.255285      0.069778      0.431664
      9.15530     11.66564      8.84423        -0.253549     -0.055210      0.417925
      7.49246     14.28915     13.84315         0.520348     -0.213795      0.070785
      7.79156     12.32108     11.65289        -0.421677     -0.052665     -0.156499
     10.41133     12.04289     11.46069         0.461933      0.166503      0.103915
     10.78635     14.00595     14.15343        -0.422555      0.015914     -0.148571
      5.98097     11.13424     14.09198         0.274421      0.298126     -0.339158
      8.90694     15.19236     11.70907         0.233339     -0.288299     -0.318838
      6.23661     14.64974     11.23067        -0.245761      0.068773      0.409486
      9.24190     11.66602     13.72809        -0.256888     -0.051801      0.464931
     11.89272      4.32971      4.88689        -0.021311     -0.247935     -0.070768
      2.96844      0.93762      2.27333        -0.128867      0.097214     -0.011995
     11.97906      4.32783      9.77287        -0.069794     -0.224945     -0.047311
      3.05816      0.93463      7.15516        -0.090910      0.179972     -0.002569
     12.06895      4.32737     14.65259         0.018745     -0.140651     -0.034365
      3.14730      0.93555     12.03990        -0.032889      0.142773     -0.052198
     11.89058      9.59982      4.88639        -0.076921     -0.167566     -0.035000
      2.97086      6.19686      2.27401        -0.091382      0.105084     -0.038817
     11.97832      9.59740      9.77336        -0.100418     -0.109527     -0.043739
      3.05795      6.19481      7.15610        -0.118030      0.162575      0.087756
     12.06491      9.59962     14.65536        -0.096771     -0.179071      0.077661
      3.14979      6.19402     12.03816        -0.068339      0.190370     -0.022090
     11.88815     14.85812      4.88748        -0.041178     -0.123956     -0.025700
      2.97168     11.46621      2.27334        -0.068866      0.226577     -0.027942
     11.97581     14.85671      9.77270        -0.129381     -0.103225     -0.018295
      3.06183     11.46669      7.15358         0.008235      0.141038     -0.047204
     12.06551     14.85982     14.65430        -0.090087     -0.201638      0.001260
      3.15178     11.46426     12.03890        -0.004856      0.253202     -0.075830
      5.97671      4.32965      4.77106        -0.018846     -0.243074     -0.069904
      8.88440      0.93766      2.38911        -0.129148      0.093662     -0.015884
      6.06286      4.32785      9.65731        -0.068551     -0.226699     -0.052748
      8.97423      0.93455      7.27094        -0.092204      0.187465     -0.006684
      6.15292      4.32741     14.53692         0.019420     -0.144788     -0.041240
      9.06331      0.93555     12.15564        -0.037121      0.147250     -0.051884
      5.97468      9.59967      4.77050        -0.086706     -0.162246     -0.025082
      8.88689      6.19695      2.38973        -0.094145      0.100420     -0.033585
      6.06227      9.59743      9.65761        -0.099776     -0.113198     -0.050265
      8.97383      6.19461      7.27174        -0.110017      0.176357      0.093566
      6.14886      9.59976     14.53951        -0.095010     -0.187948      0.085949
      9.06586      6.19402     12.15385        -0.071164      0.192588     -0.014161
      5.97210     14.85824      4.77192        -0.039865     -0.130809     -0.038568
      8.88775     11.46626      2.38920        -0.072627      0.225937     -0.037062
      6.05998     14.85651      9.65694        -0.139468     -0.093858     -0.018246
      8.97775     11.46693      7.26932         0.011900      0.127323     -0.042567
      6.14958     14.85984     14.53873        -0.092311     -0.204324     -0.009097
      9.06791     11.46403     12.15472        -0.011988      0.273565     -0.084058
 -----------------------------------------------------------------------------------
    total drift:                               -0.754597      0.000063     -4.465766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2065.78810248 eV

  energy  without entropy=    -2065.78808094  energy(sigma->0) =    -2065.78809171

 d Force = 0.3364212E-02[-0.108E+00, 0.114E+00]  d Energy =-0.1635149E+00 0.167E+00
 d Force =-0.9955960E+01[-0.103E+02,-0.962E+01]  d Ewald  = 0.5996396E+03-0.610E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8678: real time      2.8693


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:    0.163515  1 .order    0.220461   -1.557722    1.998644
  (g-gl).g = 0.156E+01      g.g   = 0.156E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.115E+00   g(Stress)= 0.144E+01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.46189  (harmonic =   0.43801) maximal distance =0.00394049
 next E    = -2066.316976   (d E  =  -0.36536)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1658
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      22820.02 KBytes
  max/ min on nodes  :       5705.53       5704.38

    ORTHCH:  cpu time      0.8324: real time      0.8332
     LOOP+:  cpu time    193.2205: real time    193.6608


--------------------------------------- Ionic step        3  -------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1131: real time      1.1137
    SETDIJ:  cpu time      1.7443: real time      1.7452
     EDDAV:  cpu time     14.2133: real time     14.2236
       DOS:  cpu time      0.0026: real time      0.0025
    CHARGE:  cpu time      0.4046: real time      0.4046
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     17.4796: real time     17.4914

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) :-0.2387153E+01  (-0.5189551E+01)
 number of electron    1296.0000004 magnetization     144.0016499
 augmentation part      233.2181161 magnetization     102.4341223

 Broyden mixing:
  rms(total) = 0.12143E+01    rms(broyden)= 0.12138E+01
  rms(prec ) = 0.12861E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30082.35410079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5311.86058915
  PAW double counting   =    199848.38903258  -200731.64835637
  entropy T*S    EENTRO =        -0.00001741
  eigenvalues    EBANDS =     -8653.83700975
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.17520943 eV

  energy without entropy =    -2068.17519203  energy(sigma->0) =    -2068.17520073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1318: real time      1.1415
    SETDIJ:  cpu time      1.7525: real time      1.7530
    EDDIAG:  cpu time      2.2396: real time      2.2417
  RMM-DIIS:  cpu time      8.5868: real time      8.5945
    ORTHCH:  cpu time      0.5703: real time      0.5709
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3392: real time      0.3392
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6225: real time     14.6430

 eigenvalue-minimisations  :  3677
 total energy-change (2. order) : 0.1830581E+01  (-0.4354511E+00)
 number of electron    1296.0000004 magnetization     144.0014729
 augmentation part      230.5604485 magnetization     102.9266535

 Broyden mixing:
  rms(total) = 0.12789E+01    rms(broyden)= 0.12789E+01
  rms(prec ) = 0.12990E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3584
  0.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30330.65125094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.79269062
  PAW double counting   =    196228.32862118  -197118.36400721
  entropy T*S    EENTRO =        -0.00001921
  eigenvalues    EBANDS =     -8414.86531567
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.34462807 eV

  energy without entropy =    -2066.34460887  energy(sigma->0) =    -2066.34461847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1367
    SETDIJ:  cpu time      1.7467: real time      1.7477
    EDDIAG:  cpu time      2.2758: real time      2.2777
  RMM-DIIS:  cpu time      8.9268: real time      8.9347
    ORTHCH:  cpu time      0.5628: real time      0.5639
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3365: real time      0.3365
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9729: real time     14.9997

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.1796923E-01  (-0.2025201E+00)
 number of electron    1296.0000004 magnetization     144.0010782
 augmentation part      231.6584131 magnetization     102.6088910

 Broyden mixing:
  rms(total) = 0.48793E+00    rms(broyden)= 0.48776E+00
  rms(prec ) = 0.50620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  1.1636  0.3695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30366.62512555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.99342037
  PAW double counting   =    195487.86404284  -196371.93928254
  entropy T*S    EENTRO =        -0.00001635
  eigenvalues    EBANDS =     -8388.07028921
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.36259731 eV

  energy without entropy =    -2066.36258096  energy(sigma->0) =    -2066.36258913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1366
    SETDIJ:  cpu time      1.7537: real time      1.7546
    EDDIAG:  cpu time      2.2622: real time      2.2639
  RMM-DIIS:  cpu time      8.8999: real time      8.9084
    ORTHCH:  cpu time      0.5661: real time      0.5672
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3370: real time      0.3374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9423: real time     14.9704

 eigenvalue-minimisations  :  3871
 total energy-change (2. order) : 0.2762109E-01  (-0.1021013E+00)
 number of electron    1296.0000004 magnetization     144.0009451
 augmentation part      230.2908325 magnetization     102.6261840

 Broyden mixing:
  rms(total) = 0.43512E+00    rms(broyden)= 0.43508E+00
  rms(prec ) = 0.43907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  1.3181  0.6919  0.3169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30428.34247874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5333.80816896
  PAW double counting   =    194335.11256427  -195220.22958238
  entropy T*S    EENTRO =        -0.00002334
  eigenvalues    EBANDS =     -8326.09827814
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.33497622 eV

  energy without entropy =    -2066.33495288  energy(sigma->0) =    -2066.33496455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1397: real time      1.1546
    SETDIJ:  cpu time      1.7464: real time      1.7477
    EDDIAG:  cpu time      2.2436: real time      2.2453
  RMM-DIIS:  cpu time      9.0356: real time      9.0435
    ORTHCH:  cpu time      0.5694: real time      0.5705
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3381: real time      0.3381
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0755: real time     15.1025

 eigenvalue-minimisations  :  3903
 total energy-change (2. order) :-0.3139296E-02  (-0.1900501E-01)
 number of electron    1296.0000004 magnetization     144.0006665
 augmentation part      230.4580070 magnetization     102.5103154

 Broyden mixing:
  rms(total) = 0.17926E+00    rms(broyden)= 0.17924E+00
  rms(prec ) = 0.18221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8751
  1.1928  1.1928  0.7942  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30422.28584515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5333.56477543
  PAW double counting   =    194145.15575948  -195028.11319260
  entropy T*S    EENTRO =        -0.00002221
  eigenvalues    EBANDS =     -8334.07424362
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.33811552 eV

  energy without entropy =    -2066.33809330  energy(sigma->0) =    -2066.33810441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1365
    SETDIJ:  cpu time      1.7473: real time      1.7481
    EDDIAG:  cpu time      2.2285: real time      2.2305
  RMM-DIIS:  cpu time      8.5386: real time      8.5473
    ORTHCH:  cpu time      0.5609: real time      0.5609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3372: real time      0.3379
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.5374: real time     14.5638

 eigenvalue-minimisations  :  3613
 total energy-change (2. order) : 0.1410129E-01  (-0.6612786E-02)
 number of electron    1296.0000004 magnetization     144.0004964
 augmentation part      230.5841989 magnetization     102.3772432

 Broyden mixing:
  rms(total) = 0.15028E+00    rms(broyden)= 0.15026E+00
  rms(prec ) = 0.15094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9494
  1.5811  1.5811  0.7847  0.3190  0.4810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30400.60410510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.67558923
  PAW double counting   =    193942.20710020  -194821.54499711
  entropy T*S    EENTRO =        -0.00002210
  eigenvalues    EBANDS =     -8357.47223249
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32401422 eV

  energy without entropy =    -2066.32399212  energy(sigma->0) =    -2066.32400317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1221: real time      1.1372
    SETDIJ:  cpu time      1.7496: real time      1.7505
    EDDIAG:  cpu time      2.2393: real time      2.2413
  RMM-DIIS:  cpu time      8.9615: real time      8.9696
    ORTHCH:  cpu time      0.5643: real time      0.5644
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3379: real time      0.3391
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.9775: real time     15.0048

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) :-0.2458242E-02  (-0.2335803E-02)
 number of electron    1296.0000004 magnetization     144.0003827
 augmentation part      230.5888792 magnetization     102.3593866

 Broyden mixing:
  rms(total) = 0.12233E+00    rms(broyden)= 0.12231E+00
  rms(prec ) = 0.12401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9190
  2.0989  1.3620  0.8084  0.5745  0.3275  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30396.90837458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.55401441
  PAW double counting   =    193813.27116508  -194691.62251055
  entropy T*S    EENTRO =        -0.00002158
  eigenvalues    EBANDS =     -8362.03539840
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32647247 eV

  energy without entropy =    -2066.32645089  energy(sigma->0) =    -2066.32646168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1272: real time      1.1363
    SETDIJ:  cpu time      1.7624: real time      1.7632
    EDDIAG:  cpu time      2.2339: real time      2.2360
  RMM-DIIS:  cpu time      8.5022: real time      8.5099
    ORTHCH:  cpu time      0.5612: real time      0.5619
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3381: real time      0.3381
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.5276: real time     14.5481

 eigenvalue-minimisations  :  3638
 total energy-change (2. order) : 0.1129493E-02  (-0.3432913E-03)
 number of electron    1296.0000004 magnetization     144.0002759
 augmentation part      230.6282112 magnetization     102.3417486

 Broyden mixing:
  rms(total) = 0.78300E-01    rms(broyden)= 0.78291E-01
  rms(prec ) = 0.79732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9904
  2.6307  1.1570  1.1570  0.6751  0.6751  0.3188  0.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30399.01205255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.89719433
  PAW double counting   =    193758.86313498  -194636.59201957
  entropy T*S    EENTRO =        -0.00002261
  eigenvalues    EBANDS =     -8360.89623072
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32534297 eV

  energy without entropy =    -2066.32532037  energy(sigma->0) =    -2066.32533167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1710: real time      1.1858
    SETDIJ:  cpu time      1.8020: real time      1.8026
    EDDIAG:  cpu time      2.2283: real time      2.2311
  RMM-DIIS:  cpu time      8.4817: real time      8.4887
    ORTHCH:  cpu time      0.5645: real time      0.5650
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3489: real time      0.3490
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.5993: real time     14.6250

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1613011E-02  (-0.3522763E-03)
 number of electron    1296.0000004 magnetization     144.0001603
 augmentation part      230.6373933 magnetization     102.3316796

 Broyden mixing:
  rms(total) = 0.42907E-01    rms(broyden)= 0.42891E-01
  rms(prec ) = 0.43305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0543
  2.9583  1.2447  1.1509  1.1509  0.7077  0.6002  0.3189  0.3031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30404.61224376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.24631328
  PAW double counting   =    193771.21139154  -194648.59870810
  entropy T*S    EENTRO =        -0.00002217
  eigenvalues    EBANDS =     -8355.98511391
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32372996 eV

  energy without entropy =    -2066.32370779  energy(sigma->0) =    -2066.32371888


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1204: real time      1.1371
    SETDIJ:  cpu time      1.7480: real time      1.7489
    EDDIAG:  cpu time      2.2507: real time      2.2523
  RMM-DIIS:  cpu time      8.9666: real time      8.9746
    ORTHCH:  cpu time      0.5647: real time      0.5653
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3394: real time      0.3395
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.9926: real time     15.0204

 eigenvalue-minimisations  :  3846
 total energy-change (2. order) :-0.3269776E-03  (-0.1838368E-03)
 number of electron    1296.0000004 magnetization     144.0001176
 augmentation part      230.6001088 magnetization     102.3390678

 Broyden mixing:
  rms(total) = 0.35543E-01    rms(broyden)= 0.35527E-01
  rms(prec ) = 0.36268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0638
  3.0348  1.7077  1.1811  1.1811  0.7452  0.5872  0.5212  0.3202  0.2957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30406.25864651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.22942838
  PAW double counting   =    193851.74868064  -194729.13592874
  entropy T*S    EENTRO =        -0.00002229
  eigenvalues    EBANDS =     -8354.32222156
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32405694 eV

  energy without entropy =    -2066.32403465  energy(sigma->0) =    -2066.32404579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1210: real time      1.1356
    SETDIJ:  cpu time      1.7498: real time      1.7507
    EDDIAG:  cpu time      2.2528: real time      2.2544
  RMM-DIIS:  cpu time      7.7109: real time      7.7174
    ORTHCH:  cpu time      0.5695: real time      0.5696
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3363: real time      0.3371
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     13.7435: real time     13.7679

 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.1129887E-03  (-0.6438305E-04)
 number of electron    1296.0000004 magnetization     144.0000966
 augmentation part      230.6228058 magnetization     102.3347289

 Broyden mixing:
  rms(total) = 0.12942E-01    rms(broyden)= 0.12896E-01
  rms(prec ) = 0.13048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0386
  3.0698  1.9558  1.1960  1.1960  0.7611  0.5973  0.5973  0.3199  0.2976  0.3947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30406.14610457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.21806483
  PAW double counting   =    193900.35712807  -194777.69679066
  entropy T*S    EENTRO =        -0.00002221
  eigenvalues    EBANDS =     -8354.47087256
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32394395 eV

  energy without entropy =    -2066.32392174  energy(sigma->0) =    -2066.32393284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      1.1309: real time      1.1453
    SETDIJ:  cpu time      1.7526: real time      1.7534
    EDDIAG:  cpu time      2.3059: real time      2.3073
  RMM-DIIS:  cpu time      6.7255: real time      6.7313
    ORTHCH:  cpu time      0.5695: real time      0.5697
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.4851: real time     12.5076

 eigenvalue-minimisations  :  2489
 total energy-change (2. order) :-0.2282772E-04  (-0.1816352E-04)
 number of electron    1296.0000004 magnetization     144.0000966
 augmentation part      230.6228058 magnetization     102.3347289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3142.49998324
  Ewald energy   TEWEN  =    -58254.38736465
  -Hartree energ DENC   =    -30405.62130018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.13534001
  PAW double counting   =    193912.73995711  -194790.06043594
  entropy T*S    EENTRO =        -0.00002214
  eigenvalues    EBANDS =     -8354.93215879
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.32396678 eV

  energy without entropy =    -2066.32394464  energy(sigma->0) =    -2066.32395571


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.9640       2 -54.9554       3 -54.9643       4 -54.9600       5 -54.9619
       6 -54.9582       7 -54.9603       8 -54.9550       9 -54.9606      10 -54.9603
      11 -54.9551      12 -54.9604      13 -54.9598      14 -54.9617      15 -54.9577
      16 -54.9642      17 -54.9554      18 -54.9639      19 -54.9638      20 -54.9553
      21 -54.9641      22 -54.9598      23 -54.9618      24 -54.9582      25 -54.9603
      26 -54.9549      27 -54.9606      28 -54.9602      29 -54.9551      30 -54.9605
      31 -54.9596      32 -54.9618      33 -54.9578      34 -54.9641      35 -54.9552
      36 -54.9639      37 -77.3947      38 -77.2090      39 -77.3957      40 -77.2012
      41 -77.6561      42 -77.6739      43 -77.2006      44 -77.1678      45 -77.3959
      46 -77.2128      47 -77.3957      48 -77.2049      49 -77.6585      50 -77.6829
      51 -77.1914      52 -77.1818      53 -77.4015      54 -77.2142      55 -77.3965
      56 -77.2100      57 -77.6645      58 -77.6779      59 -77.1862      60 -77.1716
      61 -77.4033      62 -77.2073      63 -77.3993      64 -77.2034      65 -77.6639
      66 -77.6672      67 -77.1669      68 -77.1584      69 -77.3995      70 -77.2089
      71 -77.4013      72 -77.2066      73 -77.6671      74 -77.6720      75 -77.1696
      76 -77.1677      77 -77.4011      78 -77.2033      79 -77.4028      80 -77.2082
      81 -77.6719      82 -77.6639      83 -77.1583      84 -77.1691      85 -77.3959
      86 -77.2049      87 -77.3957      88 -77.2129      89 -77.6777      90 -77.6585
      91 -77.1819      92 -77.1852      93 -77.3942      94 -77.2086      95 -77.4000
      96 -77.2105      97 -77.6745      98 -77.6633      99 -77.1699     100 -77.2011
     101 -77.3951     102 -77.2011     103 -77.3958     104 -77.2120     105 -77.6818
     106 -77.6570     107 -77.1674     108 -77.1907     109 -77.3943     110 -77.2086
     111 -77.3956     112 -77.2011     113 -77.6568     114 -77.6732     115 -77.2001
     116 -77.1672     117 -77.3963     118 -77.2131     119 -77.3955     120 -77.2048
     121 -77.6586     122 -77.6830     123 -77.1917     124 -77.1818     125 -77.4015
     126 -77.2141     127 -77.3961     128 -77.2102     129 -77.6645     130 -77.6776
     131 -77.1859     132 -77.1711     133 -77.4037     134 -77.2074     135 -77.3989
     136 -77.2032     137 -77.6641     138 -77.6675     139 -77.1670     140 -77.1575
     141 -77.3991     142 -77.2084     143 -77.4006     144 -77.2072     145 -77.6671
     146 -77.6719     147 -77.1691     148 -77.1675     149 -77.4010     150 -77.2036
     151 -77.4027     152 -77.2082     153 -77.6719     154 -77.6641     155 -77.1584
     156 -77.1687     157 -77.3957     158 -77.2045     159 -77.3952     160 -77.2132
     161 -77.6771     162 -77.6581     163 -77.1814     164 -77.1856     165 -77.3947
     166 -77.2092     167 -77.4009     168 -77.2094     169 -77.6753     170 -77.6634
     171 -77.1703     172 -77.2006     173 -77.3951     174 -77.2007     175 -77.3948
     176 -77.2119     177 -77.6818     178 -77.6568     179 -77.1677     180 -77.1904
     181 -90.1792     182 -90.1787     183 -90.1790     184 -90.1766     185 -90.1761
     186 -90.1802     187 -90.1774     188 -90.1778     189 -90.1776     190 -90.1788
     191 -90.1784     192 -90.1774     193 -90.1803     194 -90.1789     195 -90.1788
     196 -90.1762     197 -90.1763     198 -90.1791     199 -90.1793     200 -90.1787
     201 -90.1794     202 -90.1766     203 -90.1764     204 -90.1804     205 -90.1774
     206 -90.1777     207 -90.1779     208 -90.1789     209 -90.1786     210 -90.1774
     211 -90.1805     212 -90.1787     213 -90.1789     214 -90.1764     215 -90.1766
     216 -90.1790



 E-fermi :   0.7950     XC(G=0): -10.0594     alpha+bet : -8.9825

 Fermi energy:         0.7949666604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.9890      1.00000
      2     -19.8626      1.00000
      3     -19.8516      1.00000
      4     -19.8362      1.00000
      5     -19.8298      1.00000
      6     -19.7812      1.00000
      7     -19.7811      1.00000
      8     -19.7334      1.00000
      9     -19.7258      1.00000
     10     -19.7231      1.00000
     11     -19.7226      1.00000
     12     -19.7223      1.00000
     13     -19.7180      1.00000
     14     -19.7180      1.00000
     15     -19.7175      1.00000
     16     -19.7101      1.00000
     17     -19.7099      1.00000
     18     -19.6831      1.00000
     19     -19.6829      1.00000
     20     -19.6534      1.00000
     21     -19.6533      1.00000
     22     -19.6462      1.00000
     23     -19.6459      1.00000
     24     -19.6261      1.00000
     25     -19.6259      1.00000
     26     -19.6193      1.00000
     27     -19.6189      1.00000
     28     -19.5916      1.00000
     29     -19.5852      1.00000
     30     -19.5820      1.00000
     31     -19.5795      1.00000
     32     -19.5753      1.00000
     33     -19.5693      1.00000
     34     -19.5682      1.00000
     35     -19.5636      1.00000
     36     -19.5336      1.00000
     37     -18.7141      1.00000
     38     -18.7055      1.00000
     39     -18.6854      1.00000
     40     -18.6799      1.00000
     41     -18.6783      1.00000
     42     -18.6715      1.00000
     43     -18.6446      1.00000
     44     -18.6098      1.00000
     45     -18.6095      1.00000
     46     -18.6068      1.00000
     47     -18.6067      1.00000
     48     -18.6035      1.00000
     49     -18.6032      1.00000
     50     -18.6004      1.00000
     51     -18.6001      1.00000
     52     -18.5913      1.00000
     53     -18.5908      1.00000
     54     -18.5880      1.00000
     55     -18.5878      1.00000
     56     -18.5855      1.00000
     57     -18.5803      1.00000
     58     -18.5216      1.00000
     59     -18.5214      1.00000
     60     -18.5200      1.00000
     61     -18.5169      1.00000
     62     -18.5168      1.00000
     63     -18.5163      1.00000
     64     -18.5157      1.00000
     65     -18.5115      1.00000
     66     -18.4968      1.00000
     67     -18.4968      1.00000
     68     -18.4349      1.00000
     69     -18.4291      1.00000
     70     -18.4233      1.00000
     71     -18.4203      1.00000
     72     -18.4013      1.00000
     73     -18.4011      1.00000
     74     -18.3993      1.00000
     75     -18.3643      1.00000
     76     -18.3641      1.00000
     77     -18.3609      1.00000
     78     -18.3608      1.00000
     79     -18.3536      1.00000
     80     -18.3518      1.00000
     81     -18.3491      1.00000
     82     -18.3473      1.00000
     83     -18.3396      1.00000
     84     -18.3362      1.00000
     85     -18.3351      1.00000
     86     -18.3340      1.00000
     87     -18.3324      1.00000
     88     -18.3143      1.00000
     89     -18.3142      1.00000
     90     -18.3019      1.00000
     91     -18.2993      1.00000
     92     -18.2964      1.00000
     93     -18.2941      1.00000
     94     -18.2936      1.00000
     95     -18.2929      1.00000
     96     -18.2913      1.00000
     97     -18.2897      1.00000
     98     -18.2887      1.00000
     99     -18.2885      1.00000
    100     -18.2863      1.00000
    101     -18.2861      1.00000
    102     -18.2848      1.00000
    103     -18.2846      1.00000
    104     -18.2835      1.00000
    105     -18.2833      1.00000
    106     -18.2675      1.00000
    107     -18.2673      1.00000
    108     -18.2615      1.00000
    109     -18.2614      1.00000
    110     -18.2612      1.00000
    111     -18.2586      1.00000
    112     -18.2559      1.00000
    113     -18.2546      1.00000
    114     -18.2471      1.00000
    115     -18.2415      1.00000
    116     -18.2395      1.00000
    117     -18.2394      1.00000
    118     -18.2378      1.00000
    119     -18.2345      1.00000
    120     -18.2335      1.00000
    121     -18.2236      1.00000
    122     -18.2153      1.00000
    123     -18.2092      1.00000
    124     -18.2078      1.00000
    125     -18.2073      1.00000
    126     -18.2062      1.00000
    127     -18.2020      1.00000
    128     -18.1991      1.00000
    129     -18.1988      1.00000
    130     -18.1987      1.00000
    131     -18.1956      1.00000
    132     -18.1953      1.00000
    133     -18.1948      1.00000
    134     -18.1799      1.00000
    135     -18.1794      1.00000
    136     -18.1711      1.00000
    137     -18.1710      1.00000
    138     -18.1664      1.00000
    139     -18.1659      1.00000
    140     -18.1616      1.00000
    141     -18.1615      1.00000
    142     -18.1562      1.00000
    143     -18.1459      1.00000
    144     -18.1204      1.00000
    145      -7.1522      1.00000
    146      -7.1519      1.00000
    147      -7.1450      1.00000
    148      -7.1447      1.00000
    149      -7.1439      1.00000
    150      -7.1404      1.00000
    151      -7.1367      1.00000
    152      -7.1325      1.00000
    153      -7.1322      1.00000
    154      -7.1259      1.00000
    155      -7.1060      1.00000
    156      -7.1057      1.00000
    157      -7.1022      1.00000
    158      -7.1017      1.00000
    159      -7.0961      1.00000
    160      -7.0956      1.00000
    161      -7.0931      1.00000
    162      -7.0882      1.00000
    163      -7.0591      1.00000
    164      -7.0504      1.00000
    165      -7.0432      1.00000
    166      -7.0423      1.00000
    167      -7.0418      1.00000
    168      -7.0345      1.00000
    169      -7.0341      1.00000
    170      -7.0278      1.00000
    171      -7.0275      1.00000
    172      -6.9775      1.00000
    173      -6.9774      1.00000
    174      -6.9685      1.00000
    175      -6.9684      1.00000
    176      -6.9651      1.00000
    177      -6.9605      1.00000
    178      -6.9480      1.00000
    179      -6.9369      1.00000
    180      -6.9369      1.00000
    181      -5.9412      1.00000
    182      -5.9409      1.00000
    183      -5.9384      1.00000
    184      -5.9381      1.00000
    185      -5.8989      1.00000
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    187      -5.8948      1.00000
    188      -5.8931      1.00000
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    190      -5.8924      1.00000
    191      -5.8647      1.00000
    192      -5.8637      1.00000
    193      -5.8380      1.00000
    194      -5.8378      1.00000
    195      -5.8361      1.00000
    196      -5.8335      1.00000
    197      -5.8333      1.00000
    198      -5.8316      1.00000
    199      -5.8272      1.00000
    200      -5.8254      1.00000
    201      -5.7784      1.00000
    202      -5.7649      1.00000
    203      -5.7621      1.00000
    204      -5.7609      1.00000
    205      -5.7608      1.00000
    206      -5.7606      1.00000
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    208      -5.7543      1.00000
    209      -5.7541      1.00000
    210      -5.7541      1.00000
    211      -5.7537      1.00000
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    214      -5.7184      1.00000
    215      -5.7075      1.00000
    216      -5.7032      1.00000
    217      -5.7005      1.00000
    218      -5.6961      1.00000
    219      -5.6908      1.00000
    220      -5.6906      1.00000
    221      -5.6877      1.00000
    222      -5.6876      1.00000
    223      -5.6808      1.00000
    224      -5.6805      1.00000
    225      -5.6562      1.00000
    226      -5.6559      1.00000
    227      -5.6347      1.00000
    228      -5.6322      1.00000
    229      -5.6320      1.00000
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    231      -5.6178      1.00000
    232      -5.6166      1.00000
    233      -5.6117      1.00000
    234      -5.5537      1.00000
    235      -5.5536      1.00000
    236      -5.5528      1.00000
    237      -5.5496      1.00000
    238      -5.5495      1.00000
    239      -5.5470      1.00000
    240      -5.5390      1.00000
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    250      -5.4961      1.00000
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    252      -5.4753      1.00000
    253      -5.4099      1.00000
    254      -5.4026      1.00000
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    256      -5.3723      1.00000
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    280      -5.1990      1.00000
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    289      -4.8092      1.00000
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    405      -3.2240      1.00000
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    896      12.1243      0.00000
 Fermi energy:         0.7949666604

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7854      1.00000
      2     -19.6565      1.00000
      3     -19.6453      1.00000
      4     -19.6307      1.00000
      5     -19.6246      1.00000
      6     -19.5719      1.00000
      7     -19.5718      1.00000
      8     -19.5247      1.00000
      9     -19.5177      1.00000
     10     -19.5163      1.00000
     11     -19.5161      1.00000
     12     -19.5144      1.00000
     13     -19.5087      1.00000
     14     -19.5041      1.00000
     15     -19.5040      1.00000
     16     -19.4956      1.00000
     17     -19.4954      1.00000
     18     -19.4724      1.00000
     19     -19.4722      1.00000
     20     -19.4421      1.00000
     21     -19.4420      1.00000
     22     -19.4343      1.00000
     23     -19.4340      1.00000
     24     -19.4114      1.00000
     25     -19.4112      1.00000
     26     -19.4035      1.00000
     27     -19.4031      1.00000
     28     -19.3791      1.00000
     29     -19.3727      1.00000
     30     -19.3551      1.00000
     31     -19.3534      1.00000
     32     -19.3495      1.00000
     33     -19.3480      1.00000
     34     -19.3474      1.00000
     35     -19.3422      1.00000
     36     -19.3132      1.00000
     37     -18.5725      1.00000
     38     -18.5650      1.00000
     39     -18.5187      1.00000
     40     -18.5134      1.00000
     41     -18.5128      1.00000
     42     -18.5069      1.00000
     43     -18.4709      1.00000
     44     -18.4355      1.00000
     45     -18.4354      1.00000
     46     -18.4306      1.00000
     47     -18.4305      1.00000
     48     -18.4270      1.00000
     49     -18.4265      1.00000
     50     -18.4217      1.00000
     51     -18.4215      1.00000
     52     -18.4098      1.00000
     53     -18.4093      1.00000
     54     -18.4046      1.00000
     55     -18.4043      1.00000
     56     -18.3942      1.00000
     57     -18.3887      1.00000
     58     -18.3288      1.00000
     59     -18.3287      1.00000
     60     -18.3263      1.00000
     61     -18.3226      1.00000
     62     -18.3224      1.00000
     63     -18.3221      1.00000
     64     -18.3217      1.00000
     65     -18.3184      1.00000
     66     -18.3180      1.00000
     67     -18.3176      1.00000
     68     -18.2576      1.00000
     69     -18.2519      1.00000
     70     -18.2374      1.00000
     71     -18.2354      1.00000
     72     -18.2278      1.00000
     73     -18.1545      1.00000
     74     -18.1543      1.00000
     75     -18.1100      1.00000
     76     -18.1097      1.00000
     77     -18.1078      1.00000
     78     -18.1076      1.00000
     79     -18.0949      1.00000
     80     -18.0920      1.00000
     81     -18.0910      1.00000
     82     -18.0899      1.00000
     83     -18.0838      1.00000
     84     -18.0819      1.00000
     85     -18.0817      1.00000
     86     -18.0804      1.00000
     87     -18.0745      1.00000
     88     -18.0410      1.00000
     89     -18.0409      1.00000
     90     -18.0271      1.00000
     91     -18.0244      1.00000
     92     -18.0243      1.00000
     93     -18.0207      1.00000
     94     -18.0202      1.00000
     95     -18.0198      1.00000
     96     -18.0191      1.00000
     97     -18.0190      1.00000
     98     -18.0187      1.00000
     99     -18.0173      1.00000
    100     -18.0170      1.00000
    101     -18.0160      1.00000
    102     -18.0049      1.00000
    103     -18.0048      1.00000
    104     -18.0030      1.00000
    105     -18.0029      1.00000
    106     -17.9876      1.00000
    107     -17.9874      1.00000
    108     -17.9777      1.00000
    109     -17.9775      1.00000
    110     -17.9729      1.00000
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    704       3.3852      0.00000
    705       3.3889      0.00000
    706       3.3890      0.00000
    707       3.3915      0.00000
    708       3.3920      0.00000
    709       3.4277      0.00000
    710       3.4278      0.00000
    711       3.4308      0.00000
    712       3.4308      0.00000
    713       3.4322      0.00000
    714       3.4349      0.00000
    715       3.4440      0.00000
    716       3.4442      0.00000
    717       3.4442      0.00000
    718       3.4442      0.00000
    719       3.4602      0.00000
    720       3.4605      0.00000
    721       3.4609      0.00000
    722       3.4617      0.00000
    723       3.4633      0.00000
    724       3.4648      0.00000
    725       3.4804      0.00000
    726       3.4805      0.00000
    727       3.4940      0.00000
    728       3.4941      0.00000
    729       3.4985      0.00000
    730       3.4985      0.00000
    731       3.5003      0.00000
    732       3.5027      0.00000
    733       3.5042      0.00000
    734       3.5079      0.00000
    735       3.5526      0.00000
    736       3.5731      0.00000
    737       3.5732      0.00000
    738       3.5763      0.00000
    739       3.5764      0.00000
    740       3.5852      0.00000
    741       3.5852      0.00000
    742       3.5999      0.00000
    743       3.6018      0.00000
    744       3.6032      0.00000
    745       3.6059      0.00000
    746       3.6300      0.00000
    747       3.6300      0.00000
    748       3.6324      0.00000
    749       3.6360      0.00000
    750       3.6389      0.00000
    751       3.6423      0.00000
    752       3.7040      0.00000
    753       3.7041      0.00000
    754       3.7147      0.00000
    755       3.7179      0.00000
    756       3.7481      0.00000
    757       6.5895      0.00000
    758       7.6556      0.00000
    759       7.6721      0.00000
    760       7.7270      0.00000
    761       7.7310      0.00000
    762       8.2289      0.00000
    763       8.2289      0.00000
    764       8.5652      0.00000
    765       8.5669      0.00000
    766       8.5813      0.00000
    767       8.5870      0.00000
    768       8.8224      0.00000
    769       8.8225      0.00000
    770       8.9197      0.00000
    771       8.9199      0.00000
    772       8.9378      0.00000
    773       8.9380      0.00000
    774       9.0090      0.00000
    775       9.0092      0.00000
    776       9.3698      0.00000
    777       9.3699      0.00000
    778       9.3803      0.00000
    779       9.3806      0.00000
    780       9.5248      0.00000
    781       9.5252      0.00000
    782       9.5410      0.00000
    783       9.5413      0.00000
    784       9.7645      0.00000
    785       9.7744      0.00000
    786       9.8243      0.00000
    787       9.8291      0.00000
    788      10.0647      0.00000
    789      10.0656      0.00000
    790      10.0693      0.00000
    791      10.0719      0.00000
    792      10.3374      0.00000
    793      10.3401      0.00000
    794      10.3420      0.00000
    795      10.3425      0.00000
    796      10.6952      0.00000
    797      10.6956      0.00000
    798      10.7021      0.00000
    799      10.7022      0.00000
    800      10.7641      0.00000
    801      10.7674      0.00000
    802      10.7760      0.00000
    803      10.7776      0.00000
    804      10.7776      0.00000
    805      10.7903      0.00000
    806      10.7904      0.00000
    807      10.8005      0.00000
    808      10.8043      0.00000
    809      10.8053      0.00000
    810      10.8132      0.00000
    811      10.8728      0.00000
    812      10.8788      0.00000
    813      10.8899      0.00000
    814      10.8900      0.00000
    815      10.8981      0.00000
    816      10.8985      0.00000
    817      10.9568      0.00000
    818      10.9633      0.00000
    819      10.9684      0.00000
    820      10.9722      0.00000
    821      10.9737      0.00000
    822      10.9739      0.00000
    823      10.9794      0.00000
    824      10.9796      0.00000
    825      10.9944      0.00000
    826      10.9948      0.00000
    827      11.0453      0.00000
    828      11.0470      0.00000
    829      11.0508      0.00000
    830      11.0509      0.00000
    831      11.0532      0.00000
    832      11.0548      0.00000
    833      11.0740      0.00000
    834      11.0758      0.00000
    835      11.1578      0.00000
    836      11.2194      0.00000
    837      11.2412      0.00000
    838      11.2444      0.00000
    839      11.2938      0.00000
    840      11.2939      0.00000
    841      11.2957      0.00000
    842      11.2961      0.00000
    843      11.2995      0.00000
    844      11.3062      0.00000
    845      11.3064      0.00000
    846      11.3099      0.00000
    847      11.3102      0.00000
    848      11.3154      0.00000
    849      11.3407      0.00000
    850      11.3530      0.00000
    851      11.3584      0.00000
    852      11.3587      0.00000
    853      11.3639      0.00000
    854      11.3903      0.00000
    855      11.3904      0.00000
    856      11.4039      0.00000
    857      11.4043      0.00000
    858      11.4570      0.00000
    859      11.4613      0.00000
    860      11.4912      0.00000
    861      11.4913      0.00000
    862      11.5021      0.00000
    863      11.5022      0.00000
    864      11.5153      0.00000
    865      11.5156      0.00000
    866      11.5213      0.00000
    867      11.5276      0.00000
    868      11.5346      0.00000
    869      11.5380      0.00000
    870      11.5769      0.00000
    871      11.5778      0.00000
    872      11.6328      0.00000
    873      11.6392      0.00000
    874      11.7139      0.00000
    875      11.7184      0.00000
    876      11.8196      0.00000
    877      11.8214      0.00000
    878      11.8231      0.00000
    879      11.8291      0.00000
    880      11.8303      0.00000
    881      11.8334      0.00000
    882      11.9699      0.00000
    883      12.0596      0.00000
    884      12.0687      0.00000
    885      12.1238      0.00000
    886      12.1266      0.00000
    887      12.1348      0.00000
    888      12.1739      0.00000
    889      12.1776      0.00000
    890      12.2658      0.00000
    891      12.2847      0.00000
    892      12.3770      0.00000
    893      12.3851      0.00000
    894      12.4190      0.00000
    895      12.4459      0.00000
    896      12.4827      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.787  -0.065  -0.086  -0.045  -0.100 -11.175  -0.062  -0.082
 -0.065 -11.065   0.088  -0.151  -0.004  -0.062 -11.444   0.085
 -0.086   0.088 -10.731   0.037   0.099  -0.082   0.085 -11.121
 -0.045  -0.151   0.037 -10.931   0.062  -0.044  -0.147   0.036
 -0.100  -0.004   0.099   0.062 -10.911  -0.097  -0.004   0.097
-11.175  -0.062  -0.082  -0.044  -0.097 -11.525  -0.060  -0.079
 -0.062 -11.444   0.085  -0.147  -0.004  -0.060 -11.785   0.083
 -0.082   0.085 -11.121   0.036   0.097  -0.079   0.083 -11.473
 -0.044  -0.147   0.036 -11.315   0.060  -0.042  -0.143   0.035
 -0.097  -0.004   0.097   0.060 -11.294  -0.093  -0.005   0.094
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.003   0.009   0.006   0.010   0.003  -0.005   0.010   0.006
  0.027  -0.022   0.012   0.011   0.039   0.027  -0.022   0.012
  0.011   0.021   0.052  -0.009  -0.003   0.010   0.021   0.052
  0.039   0.011  -0.016  -0.028  -0.009   0.039   0.010  -0.016
  0.031  -0.030   0.016   0.015   0.051   0.031  -0.030   0.016
  0.015   0.026   0.065  -0.013  -0.004   0.015   0.026   0.065
  0.049   0.015  -0.017  -0.038  -0.013   0.049   0.015  -0.018
 pseudopotential strength for first ion, spin component:           2
 -7.858   0.074   0.269   0.109   0.049  -8.351   0.072   0.260
  0.074  -7.684  -0.071  -0.014   0.002   0.072  -8.181  -0.069
  0.269  -0.071  -7.986   0.011  -0.147   0.260  -0.069  -8.474
  0.109  -0.014   0.011  -7.747  -0.087   0.106  -0.013   0.011
  0.049   0.002  -0.147  -0.087  -7.732   0.047   0.002  -0.142
 -8.351   0.072   0.260   0.106   0.047  -8.801   0.070   0.252
  0.072  -8.181  -0.069  -0.013   0.002   0.070  -8.636  -0.067
  0.260  -0.069  -8.474   0.011  -0.142   0.252  -0.067  -8.921
  0.106  -0.013   0.011  -8.243  -0.084   0.103  -0.013   0.011
  0.047   0.002  -0.142  -0.084  -8.228   0.046   0.002  -0.137
  0.064  -0.013   0.011   0.006  -0.039   0.064  -0.013   0.011
  0.125  -0.025   0.020   0.011  -0.077   0.124  -0.025   0.020
 -0.012   0.032  -0.018  -0.008  -0.049  -0.010   0.030  -0.017
 -0.008  -0.003  -0.033   0.033   0.003  -0.008  -0.002  -0.029
 -0.021  -0.008   0.010   0.037   0.027  -0.018  -0.008   0.009
 -0.019   0.042  -0.024  -0.010  -0.065  -0.017   0.039  -0.022
 -0.010  -0.004  -0.045   0.042   0.003  -0.010  -0.002  -0.040
 -0.027  -0.010   0.016   0.048   0.033  -0.024  -0.010   0.014
 total augmentation occupancy for first ion, spin component:           1
 10.394   0.134   2.518  -1.716   1.946  -8.901   0.058  -1.704   2.026  -1.535  -0.546   0.096  -0.732  -0.219  -1.015   0.110
  0.134  10.761  -0.081  -0.358  -2.687   0.058  -8.581  -0.190   0.439   2.729  -0.131  -0.001   0.801  -0.424  -0.116  -0.115
  2.518  -0.081   9.481  -1.706  -1.267  -1.701  -0.190  -8.465   1.504   0.758  -0.005  -0.027  -0.172  -1.308   0.052   0.026
 -1.716  -0.358  -1.706  10.675   0.812   2.024   0.435   1.503  -8.584  -1.005  -0.232   0.028  -0.011   0.547   0.813  -0.001
  1.946  -2.687  -1.267   0.812  11.529  -1.536   2.728   0.765  -1.004  -9.628   0.497  -0.030  -1.141   0.166   0.234   0.169
 -8.901   0.058  -1.701   2.024  -1.536   8.652  -0.243   0.981  -2.334   1.207   0.564  -0.108   0.765   0.198   1.125  -0.115
  0.058  -8.581  -0.190   0.435   2.728  -0.243   7.699   0.442  -0.529  -2.794   0.145  -0.009  -0.841   0.460   0.116   0.133
 -1.704  -0.190  -8.465   1.503   0.765   0.981   0.442   8.627  -1.366  -0.291  -0.004   0.025   0.188   1.421  -0.155  -0.031
  2.026   0.439   1.504  -8.584  -1.004  -2.334  -0.529  -1.366   7.792   1.215   0.254  -0.042   0.018  -0.584  -0.876  -0.003
 -1.535   2.729   0.758  -1.005  -9.628   1.207  -2.794  -0.291   1.215   9.004  -0.571   0.061   1.196  -0.151  -0.300  -0.192
 -0.546  -0.131  -0.005  -0.232   0.497   0.564   0.145  -0.004   0.254  -0.571   3.344  -0.630   0.110   0.012  -0.013  -0.020
  0.096  -0.001  -0.027   0.028  -0.030  -0.108  -0.009   0.025  -0.042   0.061  -0.630   0.146  -0.024   0.001   0.002   0.005
 -0.732   0.801  -0.172  -0.011  -1.141   0.765  -0.841   0.188   0.018   1.196   0.110  -0.024   0.603   0.010   0.045  -0.101
 -0.219  -0.424  -1.308   0.547   0.166   0.198   0.460   1.421  -0.584  -0.151   0.012   0.001   0.010   0.527   0.042  -0.002
 -1.015  -0.116   0.052   0.813   0.234   1.125   0.116  -0.155  -0.876  -0.300  -0.013   0.002   0.045   0.042   0.457  -0.007
  0.110  -0.115   0.026  -0.001   0.169  -0.115   0.133  -0.031  -0.003  -0.192  -0.020   0.005  -0.101  -0.002  -0.007   0.020
  0.012   0.066   0.216  -0.068  -0.015  -0.014  -0.076  -0.246   0.082   0.015   0.000  -0.000  -0.002  -0.090  -0.007   0.001
  0.178   0.003  -0.040  -0.124  -0.038  -0.204  -0.007   0.048   0.146   0.055   0.007  -0.001  -0.007  -0.007  -0.081   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.007   0.466   3.123  -0.267   2.099  -4.556  -0.332  -2.432   0.290  -1.696   0.014  -0.020  -0.281  -0.202  -0.166   0.024
  0.466   8.870  -0.670  -0.061  -1.375  -0.334  -5.966   0.503   0.079   1.161  -0.060  -0.019   0.275  -0.121  -0.115  -0.008
  3.123  -0.670   5.474  -1.527  -1.643  -2.429   0.494  -3.366   1.272   1.232  -0.047  -0.015  -0.100  -0.322  -0.157   0.009
 -0.267  -0.061  -1.527   8.564   0.206   0.301   0.078   1.268  -5.742  -0.245  -0.038  -0.015  -0.009   0.264   0.230  -0.005
  2.099  -1.375  -1.643   0.206   8.647  -1.704   1.161   1.242  -0.241  -5.846   0.082   0.062  -0.425   0.121   0.000   0.022
 -4.556  -0.334  -2.429   0.301  -1.704   2.813   0.249   1.922  -0.249   1.354  -0.021   0.017   0.198   0.154   0.092  -0.016
 -0.332  -5.966   0.494   0.078   1.161   0.249   3.906  -0.390  -0.077  -0.938   0.045   0.015  -0.195   0.079   0.085   0.006
 -2.432   0.503  -3.366   1.268   1.242   1.922  -0.390   1.873  -1.021  -0.969   0.034   0.011   0.073   0.208   0.146  -0.009
  0.290   0.079   1.272  -5.742  -0.241  -0.249  -0.077  -1.021   3.754   0.208   0.018   0.011   0.006  -0.189  -0.156   0.003
 -1.696   1.161   1.232  -0.245  -5.846   1.354  -0.938  -0.969   0.208   3.846  -0.045  -0.046   0.306  -0.094   0.012  -0.018
  0.014  -0.060  -0.047  -0.038   0.082  -0.021   0.045   0.034   0.018  -0.045  -0.112   0.063  -0.015   0.002  -0.000   0.004
 -0.020  -0.019  -0.015  -0.015   0.062   0.017   0.015   0.011   0.011  -0.046   0.063  -0.014   0.003   0.002   0.001  -0.001
 -0.281   0.275  -0.100  -0.009  -0.425   0.198  -0.195   0.073   0.006   0.306  -0.015   0.003   0.048   0.002   0.001  -0.003
 -0.202  -0.121  -0.322   0.264   0.121   0.154   0.079   0.208  -0.189  -0.094   0.002   0.002   0.002   0.038   0.018  -0.001
 -0.166  -0.115  -0.157   0.230   0.000   0.092   0.085   0.146  -0.156   0.012  -0.000   0.001   0.001   0.018   0.017   0.000
  0.024  -0.008   0.009  -0.005   0.022  -0.016   0.006  -0.009   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.004   0.013  -0.006  -0.006  -0.008  -0.001  -0.007   0.004   0.005   0.001  -0.000  -0.001  -0.001  -0.001   0.000
  0.002   0.002   0.002  -0.001   0.014   0.002  -0.002  -0.003   0.001  -0.010   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.798   6.020   7.322
    2        0.501   0.790   6.012   7.304
    3        0.505   0.799   6.020   7.323
    4        0.502   0.793   6.015   7.310
    5        0.504   0.797   6.019   7.320
    6        0.502   0.793   6.014   7.309
    7        0.501   0.791   6.013   7.306
    8        0.501   0.790   6.011   7.301
    9        0.502   0.792   6.014   7.308
   10        0.501   0.791   6.013   7.306
   11        0.501   0.790   6.011   7.301
   12        0.502   0.792   6.013   7.307
   13        0.502   0.793   6.015   7.310
   14        0.504   0.797   6.019   7.319
   15        0.502   0.792   6.014   7.308
   16        0.505   0.799   6.020   7.323
   17        0.501   0.790   6.012   7.304
   18        0.505   0.798   6.020   7.322
   19        0.504   0.798   6.019   7.322
   20        0.501   0.790   6.012   7.303
   21        0.505   0.799   6.020   7.323
   22        0.502   0.793   6.015   7.310
   23        0.504   0.797   6.019   7.320
   24        0.502   0.793   6.014   7.309
   25        0.502   0.791   6.013   7.306
   26        0.501   0.789   6.011   7.301
   27        0.502   0.792   6.014   7.307
   28        0.501   0.791   6.013   7.306
   29        0.501   0.790   6.011   7.301
   30        0.502   0.792   6.013   7.307
   31        0.502   0.793   6.014   7.310
   32        0.504   0.797   6.019   7.320
   33        0.502   0.793   6.014   7.308
   34        0.505   0.798   6.020   7.322
   35        0.501   0.790   6.012   7.304
   36        0.504   0.798   6.020   7.322
   37        1.602   3.555   0.000   5.157
   38        1.601   3.553   0.000   5.155
   39        1.601   3.555   0.000   5.156
   40        1.601   3.552   0.000   5.154
   41        1.602   3.555   0.000   5.157
   42        1.603   3.556   0.000   5.159
   43        1.600   3.570   0.000   5.170
   44        1.600   3.568   0.000   5.168
   45        1.601   3.556   0.000   5.158
   46        1.601   3.554   0.000   5.155
   47        1.601   3.556   0.000   5.157
   48        1.602   3.553   0.000   5.154
   49        1.602   3.556   0.000   5.158
   50        1.603   3.557   0.000   5.160
   51        1.600   3.569   0.000   5.169
   52        1.600   3.569   0.000   5.169
   53        1.602   3.557   0.000   5.158
   54        1.601   3.553   0.000   5.155
   55        1.601   3.554   0.000   5.156
   56        1.602   3.554   0.000   5.156
   57        1.602   3.557   0.000   5.159
   58        1.603   3.557   0.000   5.159
   59        1.600   3.569   0.000   5.169
   60        1.600   3.569   0.000   5.168
   61        1.602   3.555   0.000   5.157
   62        1.601   3.553   0.000   5.154
   63        1.601   3.555   0.000   5.156
   64        1.601   3.554   0.000   5.155
   65        1.603   3.555   0.000   5.158
   66        1.603   3.555   0.000   5.158
   67        1.600   3.568   0.000   5.168
   68        1.600   3.568   0.000   5.168
   69        1.601   3.555   0.000   5.156
   70        1.601   3.554   0.000   5.155
   71        1.601   3.556   0.000   5.157
   72        1.601   3.553   0.000   5.154
   73        1.603   3.555   0.000   5.158
   74        1.603   3.557   0.000   5.159
   75        1.600   3.569   0.000   5.168
   76        1.600   3.568   0.000   5.168
   77        1.601   3.555   0.000   5.157
   78        1.601   3.554   0.000   5.155
   79        1.602   3.555   0.000   5.157
   80        1.601   3.554   0.000   5.155
   81        1.603   3.557   0.000   5.159
   82        1.603   3.555   0.000   5.158
   83        1.600   3.568   0.000   5.168
   84        1.600   3.568   0.000   5.168
   85        1.601   3.554   0.000   5.156
   86        1.602   3.553   0.000   5.154
   87        1.601   3.556   0.000   5.158
   88        1.601   3.553   0.000   5.154
   89        1.603   3.557   0.000   5.159
   90        1.602   3.556   0.000   5.158
   91        1.600   3.569   0.000   5.169
   92        1.600   3.568   0.000   5.169
   93        1.601   3.555   0.000   5.156
   94        1.602   3.554   0.000   5.156
   95        1.602   3.557   0.000   5.158
   96        1.601   3.553   0.000   5.155
   97        1.603   3.556   0.000   5.159
   98        1.602   3.557   0.000   5.159
   99        1.600   3.568   0.000   5.168
  100        1.600   3.570   0.000   5.170
  101        1.601   3.556   0.000   5.157
  102        1.601   3.553   0.000   5.154
  103        1.602   3.555   0.000   5.157
  104        1.601   3.554   0.000   5.155
  105        1.603   3.557   0.000   5.160
  106        1.602   3.555   0.000   5.157
  107        1.600   3.568   0.000   5.168
  108        1.600   3.569   0.000   5.169
  109        1.602   3.555   0.000   5.157
  110        1.601   3.553   0.000   5.155
  111        1.601   3.555   0.000   5.156
  112        1.601   3.552   0.000   5.154
  113        1.602   3.555   0.000   5.157
  114        1.603   3.556   0.000   5.159
  115        1.600   3.570   0.000   5.170
  116        1.600   3.568   0.000   5.168
  117        1.601   3.556   0.000   5.158
  118        1.601   3.554   0.000   5.156
  119        1.601   3.555   0.000   5.157
  120        1.602   3.553   0.000   5.154
  121        1.602   3.556   0.000   5.158
  122        1.603   3.557   0.000   5.160
  123        1.600   3.569   0.000   5.169
  124        1.600   3.569   0.000   5.169
  125        1.602   3.557   0.000   5.158
  126        1.601   3.553   0.000   5.155
  127        1.601   3.554   0.000   5.156
  128        1.602   3.554   0.000   5.156
  129        1.602   3.557   0.000   5.159
  130        1.603   3.557   0.000   5.159
  131        1.600   3.569   0.000   5.169
  132        1.600   3.568   0.000   5.168
  133        1.602   3.555   0.000   5.157
  134        1.601   3.553   0.000   5.154
  135        1.601   3.555   0.000   5.156
  136        1.601   3.554   0.000   5.155
  137        1.603   3.555   0.000   5.157
  138        1.603   3.555   0.000   5.158
  139        1.600   3.568   0.000   5.168
  140        1.600   3.568   0.000   5.168
  141        1.601   3.555   0.000   5.156
  142        1.601   3.554   0.000   5.155
  143        1.601   3.555   0.000   5.157
  144        1.601   3.553   0.000   5.154
  145        1.603   3.555   0.000   5.158
  146        1.603   3.557   0.000   5.159
  147        1.600   3.569   0.000   5.168
  148        1.600   3.568   0.000   5.168
  149        1.601   3.555   0.000   5.157
  150        1.601   3.554   0.000   5.155
  151        1.601   3.555   0.000   5.157
  152        1.601   3.554   0.000   5.155
  153        1.603   3.557   0.000   5.159
  154        1.603   3.555   0.000   5.158
  155        1.600   3.568   0.000   5.168
  156        1.600   3.568   0.000   5.168
  157        1.601   3.554   0.000   5.156
  158        1.602   3.553   0.000   5.154
  159        1.601   3.556   0.000   5.158
  160        1.601   3.553   0.000   5.154
  161        1.603   3.556   0.000   5.159
  162        1.602   3.556   0.000   5.158
  163        1.600   3.569   0.000   5.169
  164        1.600   3.568   0.000   5.169
  165        1.601   3.555   0.000   5.156
  166        1.602   3.554   0.000   5.156
  167        1.602   3.557   0.000   5.158
  168        1.601   3.553   0.000   5.155
  169        1.603   3.556   0.000   5.159
  170        1.602   3.557   0.000   5.159
  171        1.600   3.568   0.000   5.168
  172        1.600   3.570   0.000   5.170
  173        1.601   3.555   0.000   5.157
  174        1.601   3.552   0.000   5.154
  175        1.602   3.555   0.000   5.157
  176        1.601   3.554   0.000   5.155
  177        1.603   3.557   0.000   5.160
  178        1.602   3.555   0.000   5.157
  179        1.600   3.568   0.000   5.168
  180        1.600   3.569   0.000   5.169
  181        0.661   1.031   0.000   1.692
  182        0.660   1.030   0.000   1.691
  183        0.661   1.031   0.000   1.692
  184        0.661   1.032   0.000   1.693
  185        0.661   1.034   0.000   1.695
  186        0.661   1.030   0.000   1.691
  187        0.661   1.031   0.000   1.692
  188        0.660   1.030   0.000   1.691
  189        0.661   1.030   0.000   1.691
  190        0.661   1.031   0.000   1.692
  191        0.661   1.031   0.000   1.692
  192        0.661   1.031   0.000   1.692
  193        0.660   1.030   0.000   1.691
  194        0.661   1.031   0.000   1.692
  195        0.660   1.030   0.000   1.691
  196        0.661   1.033   0.000   1.695
  197        0.661   1.032   0.000   1.693
  198        0.661   1.031   0.000   1.692
  199        0.661   1.031   0.000   1.692
  200        0.660   1.030   0.000   1.691
  201        0.661   1.031   0.000   1.692
  202        0.661   1.032   0.000   1.693
  203        0.661   1.034   0.000   1.695
  204        0.661   1.030   0.000   1.691
  205        0.661   1.031   0.000   1.692
  206        0.660   1.030   0.000   1.691
  207        0.660   1.030   0.000   1.691
  208        0.661   1.031   0.000   1.692
  209        0.661   1.031   0.000   1.692
  210        0.661   1.031   0.000   1.692
  211        0.660   1.030   0.000   1.691
  212        0.661   1.031   0.000   1.692
  213        0.660   1.030   0.000   1.691
  214        0.661   1.033   0.000   1.695
  215        0.661   1.032   0.000   1.693
  216        0.661   1.031   0.000   1.692
--------------------------------------------------
tot        272.468 578.102 216.5451067.115



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.019   0.072   3.275   3.367
    2        0.019   0.072   3.294   3.385
    3        0.019   0.072   3.276   3.367
    4        0.019   0.072   3.286   3.377
    5        0.019   0.072   3.280   3.372
    6        0.019   0.072   3.290   3.381
    7        0.019   0.072   3.293   3.384
    8        0.019   0.072   3.299   3.391
    9        0.019   0.072   3.293   3.384
   10        0.019   0.072   3.293   3.384
   11        0.019   0.072   3.299   3.390
   12        0.019   0.072   3.293   3.384
   13        0.019   0.072   3.286   3.377
   14        0.019   0.072   3.281   3.372
   15        0.019   0.072   3.291   3.382
   16        0.019   0.072   3.275   3.366
   17        0.019   0.072   3.295   3.386
   18        0.019   0.072   3.277   3.368
   19        0.019   0.072   3.276   3.367
   20        0.019   0.072   3.294   3.386
   21        0.019   0.072   3.276   3.367
   22        0.019   0.072   3.286   3.377
   23        0.019   0.072   3.280   3.372
   24        0.019   0.072   3.290   3.381
   25        0.019   0.072   3.293   3.384
   26        0.019   0.072   3.300   3.391
   27        0.019   0.072   3.293   3.384
   28        0.019   0.072   3.293   3.384
   29        0.019   0.072   3.299   3.390
   30        0.019   0.072   3.293   3.384
   31        0.019   0.072   3.286   3.378
   32        0.019   0.072   3.280   3.372
   33        0.019   0.072   3.290   3.382
   34        0.019   0.072   3.275   3.366
   35        0.019   0.072   3.295   3.386
   36        0.019   0.072   3.277   3.368
   37        0.006   0.096   0.000   0.103
   38        0.007   0.111   0.000   0.118
   39        0.006   0.095   0.000   0.101
   40        0.007   0.107   0.000   0.114
   41        0.009   0.033   0.000   0.042
   42        0.009   0.034   0.000   0.043
   43        0.012   0.118   0.000   0.130
   44        0.012   0.120   0.000   0.131
   45        0.007   0.097   0.000   0.103
   46        0.007   0.110   0.000   0.118
   47        0.007   0.094   0.000   0.101
   48        0.007   0.108   0.000   0.116
   49        0.009   0.034   0.000   0.043
   50        0.009   0.034   0.000   0.043
   51        0.012   0.118   0.000   0.130
   52        0.012   0.118   0.000   0.130
   53        0.007   0.097   0.000   0.103
   54        0.007   0.109   0.000   0.116
   55        0.006   0.095   0.000   0.101
   56        0.007   0.108   0.000   0.116
   57        0.009   0.034   0.000   0.043
   58        0.009   0.034   0.000   0.042
   59        0.012   0.119   0.000   0.131
   60        0.012   0.119   0.000   0.131
   61        0.007   0.093   0.000   0.100
   62        0.007   0.108   0.000   0.115
   63        0.007   0.094   0.000   0.100
   64        0.007   0.107   0.000   0.114
   65        0.009   0.032   0.000   0.041
   66        0.009   0.032   0.000   0.041
   67        0.012   0.119   0.000   0.131
   68        0.012   0.120   0.000   0.131
   69        0.007   0.094   0.000   0.100
   70        0.007   0.108   0.000   0.116
   71        0.007   0.093   0.000   0.099
   72        0.007   0.108   0.000   0.115
   73        0.009   0.032   0.000   0.041
   74        0.009   0.033   0.000   0.042
   75        0.012   0.119   0.000   0.130
   76        0.012   0.119   0.000   0.131
   77        0.007   0.093   0.000   0.099
   78        0.007   0.107   0.000   0.114
   79        0.007   0.093   0.000   0.100
   80        0.007   0.108   0.000   0.115
   81        0.009   0.033   0.000   0.042
   82        0.009   0.032   0.000   0.041
   83        0.012   0.120   0.000   0.131
   84        0.012   0.119   0.000   0.130
   85        0.006   0.095   0.000   0.101
   86        0.007   0.109   0.000   0.116
   87        0.007   0.097   0.000   0.103
   88        0.007   0.109   0.000   0.116
   89        0.009   0.034   0.000   0.042
   90        0.009   0.034   0.000   0.043
   91        0.012   0.118   0.000   0.130
   92        0.012   0.119   0.000   0.131
   93        0.006   0.095   0.000   0.101
   94        0.007   0.108   0.000   0.116
   95        0.007   0.096   0.000   0.103
   96        0.007   0.111   0.000   0.118
   97        0.009   0.034   0.000   0.043
   98        0.009   0.034   0.000   0.043
   99        0.012   0.119   0.000   0.131
  100        0.012   0.118   0.000   0.130
  101        0.007   0.094   0.000   0.101
  102        0.007   0.107   0.000   0.114
  103        0.006   0.096   0.000   0.103
  104        0.007   0.110   0.000   0.118
  105        0.009   0.034   0.000   0.043
  106        0.009   0.033   0.000   0.042
  107        0.012   0.120   0.000   0.131
  108        0.012   0.118   0.000   0.130
  109        0.006   0.096   0.000   0.103
  110        0.007   0.111   0.000   0.118
  111        0.006   0.095   0.000   0.101
  112        0.007   0.107   0.000   0.114
  113        0.009   0.033   0.000   0.042
  114        0.009   0.034   0.000   0.043
  115        0.012   0.118   0.000   0.130
  116        0.012   0.120   0.000   0.131
  117        0.007   0.097   0.000   0.103
  118        0.007   0.110   0.000   0.118
  119        0.007   0.094   0.000   0.101
  120        0.007   0.108   0.000   0.116
  121        0.009   0.034   0.000   0.043
  122        0.009   0.034   0.000   0.043
  123        0.012   0.118   0.000   0.130
  124        0.012   0.118   0.000   0.130
  125        0.007   0.097   0.000   0.103
  126        0.007   0.109   0.000   0.116
  127        0.006   0.095   0.000   0.101
  128        0.007   0.108   0.000   0.116
  129        0.009   0.034   0.000   0.043
  130        0.009   0.034   0.000   0.042
  131        0.012   0.119   0.000   0.131
  132        0.012   0.119   0.000   0.131
  133        0.007   0.093   0.000   0.100
  134        0.007   0.108   0.000   0.115
  135        0.007   0.094   0.000   0.100
  136        0.007   0.107   0.000   0.114
  137        0.009   0.032   0.000   0.041
  138        0.009   0.032   0.000   0.041
  139        0.012   0.119   0.000   0.131
  140        0.012   0.120   0.000   0.131
  141        0.007   0.094   0.000   0.100
  142        0.007   0.108   0.000   0.116
  143        0.007   0.093   0.000   0.099
  144        0.007   0.108   0.000   0.115
  145        0.009   0.032   0.000   0.041
  146        0.009   0.033   0.000   0.042
  147        0.012   0.119   0.000   0.130
  148        0.012   0.119   0.000   0.131
  149        0.007   0.093   0.000   0.099
  150        0.007   0.107   0.000   0.114
  151        0.007   0.093   0.000   0.100
  152        0.007   0.108   0.000   0.115
  153        0.009   0.033   0.000   0.042
  154        0.009   0.032   0.000   0.041
  155        0.012   0.120   0.000   0.131
  156        0.012   0.119   0.000   0.130
  157        0.006   0.095   0.000   0.101
  158        0.007   0.108   0.000   0.116
  159        0.007   0.097   0.000   0.103
  160        0.007   0.109   0.000   0.116
  161        0.009   0.034   0.000   0.042
  162        0.009   0.034   0.000   0.043
  163        0.012   0.118   0.000   0.130
  164        0.012   0.119   0.000   0.131
  165        0.006   0.095   0.000   0.101
  166        0.007   0.108   0.000   0.116
  167        0.007   0.097   0.000   0.103
  168        0.007   0.111   0.000   0.118
  169        0.009   0.034   0.000   0.043
  170        0.009   0.034   0.000   0.043
  171        0.012   0.119   0.000   0.131
  172        0.012   0.118   0.000   0.130
  173        0.007   0.094   0.000   0.101
  174        0.007   0.107   0.000   0.114
  175        0.006   0.096   0.000   0.103
  176        0.007   0.110   0.000   0.118
  177        0.009   0.034   0.000   0.043
  178        0.009   0.033   0.000   0.042
  179        0.012   0.120   0.000   0.131
  180        0.012   0.118   0.000   0.130
  181        0.012   0.028   0.000   0.039
  182        0.012   0.027   0.000   0.039
  183        0.012   0.027   0.000   0.039
  184        0.012   0.028   0.000   0.039
  185        0.012   0.028   0.000   0.039
  186        0.012   0.027   0.000   0.039
  187        0.012   0.028   0.000   0.040
  188        0.012   0.028   0.000   0.039
  189        0.012   0.028   0.000   0.039
  190        0.012   0.028   0.000   0.040
  191        0.012   0.028   0.000   0.040
  192        0.012   0.028   0.000   0.040
  193        0.012   0.027   0.000   0.039
  194        0.012   0.027   0.000   0.039
  195        0.012   0.027   0.000   0.039
  196        0.012   0.028   0.000   0.039
  197        0.012   0.028   0.000   0.039
  198        0.012   0.028   0.000   0.039
  199        0.012   0.028   0.000   0.039
  200        0.012   0.027   0.000   0.039
  201        0.012   0.027   0.000   0.039
  202        0.012   0.028   0.000   0.039
  203        0.012   0.028   0.000   0.039
  204        0.012   0.027   0.000   0.039
  205        0.012   0.028   0.000   0.040
  206        0.012   0.028   0.000   0.039
  207        0.012   0.028   0.000   0.039
  208        0.012   0.028   0.000   0.040
  209        0.012   0.028   0.000   0.040
  210        0.012   0.028   0.000   0.040
  211        0.012   0.027   0.000   0.039
  212        0.012   0.027   0.000   0.039
  213        0.012   0.027   0.000   0.039
  214        0.012   0.028   0.000   0.039
  215        0.012   0.028   0.000   0.039
  216        0.012   0.028   0.000   0.039
--------------------------------------------------
tot          2.349  16.381 118.350 137.080

    CHARGE:  cpu time      0.1040: real time      0.1040
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      0.9993: real time      1.0004
    STRESS:  cpu time      7.3438: real time      7.3500
    FORCOR:  cpu time      1.1228: real time      1.1233
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3142.49998  3142.49998  3142.49998
  Ewald  -22241.21595-17307.90435-18706.16785    -0.34951    -0.08784   890.94167
  Hartree  8687.32457 11082.79542 10634.32997    -0.18174    -0.05267   505.03207
  E(xc)   -6633.66137 -6633.60404 -6634.96502     0.00089     0.00180     5.94107
  Local   -5289.99182-12623.96692-10743.62110     0.51577     0.13804 -1505.69880
  n-local -2825.40996 -2796.32160 -2792.95985    -0.00802    -0.00202   -17.83384
  augment  2440.87732  2432.38050  2419.87924     0.00281    -0.00018    14.94826
  Kinetic 22710.16633 22715.48172 22684.38307     0.01146     0.00621   113.88563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.41090    11.36070     3.37844    -0.00834     0.00333     7.21605
  in kB      -5.41798     6.54050     1.94501    -0.00480     0.00192     4.15438
  external pressure =        1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2782.94
      direct lattice vectors                 reciprocal lattice vectors
    11.908505884  0.000013178  0.224247600     0.084001287 -0.000000092 -0.001470779
     0.000016738 15.873089036 -0.000033258    -0.000000072  0.062999710  0.000000131
     0.257863807 -0.000030253 14.727497549    -0.001279042  0.000000144  0.067922593

  length of vectors
    11.910617086 15.873089036 14.729754845     0.084014162  0.062999710  0.067934634


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+02 0.370E+02 0.599E+01   0.106E+02 -.370E+02 -.622E+01   0.146E+01 -.132E+00 0.225E+00   0.332E-03 -.273E-02 -.259E-02
   -.126E+02 -.380E+02 0.663E+01   0.112E+02 0.378E+02 -.691E+01   0.150E+01 0.139E+00 0.245E+00   -.151E-02 0.355E-03 -.131E-02
   -.116E+02 0.375E+02 0.668E+01   0.102E+02 -.374E+02 -.691E+01   0.147E+01 -.131E+00 0.210E+00   -.140E-02 -.144E-02 -.679E-03
   -.126E+02 -.375E+02 0.649E+01   0.112E+02 0.374E+02 -.677E+01   0.148E+01 0.134E+00 0.265E+00   -.104E-02 0.668E-03 -.184E-02
   -.123E+02 0.373E+02 0.660E+01   0.109E+02 -.372E+02 -.683E+01   0.150E+01 -.143E+00 0.195E+00   -.164E-02 -.340E-02 -.156E-02
   -.120E+02 -.374E+02 0.631E+01   0.106E+02 0.373E+02 -.658E+01   0.148E+01 0.126E+00 0.258E+00   -.277E-02 0.689E-03 -.180E-02
   -.123E+02 0.422E+02 0.720E+01   0.109E+02 -.421E+02 -.747E+01   0.145E+01 -.167E+00 0.256E+00   -.182E-02 -.122E-02 -.166E-02
   -.116E+02 -.417E+02 0.634E+01   0.103E+02 0.415E+02 -.664E+01   0.142E+01 0.162E+00 0.277E+00   -.218E-02 0.106E-02 -.168E-02
   -.114E+02 0.418E+02 0.665E+01   0.100E+02 -.417E+02 -.692E+01   0.141E+01 -.156E+00 0.268E+00   -.235E-02 -.128E-02 -.233E-02
   -.124E+02 -.421E+02 0.720E+01   0.110E+02 0.420E+02 -.748E+01   0.145E+01 0.166E+00 0.255E+00   -.174E-02 0.109E-02 -.185E-02
   -.116E+02 0.417E+02 0.635E+01   0.102E+02 -.415E+02 -.665E+01   0.142E+01 -.162E+00 0.277E+00   -.231E-02 -.759E-03 -.130E-02
   -.114E+02 -.418E+02 0.664E+01   0.100E+02 0.417E+02 -.691E+01   0.141E+01 0.158E+00 0.267E+00   -.231E-02 0.134E-02 -.181E-02
   -.126E+02 0.375E+02 0.646E+01   0.112E+02 -.374E+02 -.673E+01   0.148E+01 -.134E+00 0.263E+00   -.135E-02 -.735E-03 -.159E-02
   -.123E+02 -.373E+02 0.658E+01   0.109E+02 0.372E+02 -.681E+01   0.150E+01 0.143E+00 0.195E+00   -.161E-02 0.323E-02 -.180E-02
   -.120E+02 0.374E+02 0.636E+01   0.106E+02 -.373E+02 -.663E+01   0.148E+01 -.128E+00 0.257E+00   -.279E-02 -.676E-03 -.173E-02
   -.120E+02 -.371E+02 0.602E+01   0.106E+02 0.370E+02 -.625E+01   0.146E+01 0.130E+00 0.227E+00   0.403E-03 0.265E-02 -.257E-02
   -.126E+02 0.380E+02 0.667E+01   0.111E+02 -.379E+02 -.694E+01   0.150E+01 -.139E+00 0.244E+00   -.153E-02 -.224E-03 -.138E-02
   -.116E+02 -.375E+02 0.664E+01   0.102E+02 0.374E+02 -.687E+01   0.147E+01 0.131E+00 0.212E+00   -.142E-02 0.139E-02 -.461E-03
   -.120E+02 0.370E+02 0.599E+01   0.107E+02 -.369E+02 -.622E+01   0.146E+01 -.131E+00 0.226E+00   0.139E-03 -.261E-02 -.254E-02
   -.126E+02 -.380E+02 0.666E+01   0.112E+02 0.378E+02 -.694E+01   0.150E+01 0.139E+00 0.244E+00   -.165E-02 0.358E-03 -.129E-02
   -.116E+02 0.375E+02 0.663E+01   0.102E+02 -.374E+02 -.686E+01   0.147E+01 -.130E+00 0.213E+00   -.126E-02 -.166E-02 -.519E-03
   -.125E+02 -.376E+02 0.646E+01   0.112E+02 0.374E+02 -.674E+01   0.148E+01 0.134E+00 0.266E+00   -.130E-02 0.878E-03 -.167E-02
   -.124E+02 0.373E+02 0.663E+01   0.109E+02 -.372E+02 -.687E+01   0.150E+01 -.143E+00 0.195E+00   -.154E-02 -.332E-02 -.178E-02
   -.120E+02 -.374E+02 0.633E+01   0.106E+02 0.373E+02 -.660E+01   0.148E+01 0.126E+00 0.258E+00   -.271E-02 0.676E-03 -.180E-02
   -.123E+02 0.422E+02 0.720E+01   0.109E+02 -.421E+02 -.747E+01   0.145E+01 -.167E+00 0.256E+00   -.211E-02 -.126E-02 -.180E-02
   -.116E+02 -.417E+02 0.636E+01   0.102E+02 0.416E+02 -.665E+01   0.142E+01 0.163E+00 0.277E+00   -.237E-02 0.105E-02 -.148E-02
   -.114E+02 0.418E+02 0.666E+01   0.100E+02 -.417E+02 -.693E+01   0.141E+01 -.157E+00 0.268E+00   -.234E-02 -.124E-02 -.226E-02
   -.123E+02 -.421E+02 0.719E+01   0.110E+02 0.420E+02 -.746E+01   0.145E+01 0.167E+00 0.256E+00   -.207E-02 0.104E-02 -.191E-02
   -.116E+02 0.416E+02 0.633E+01   0.102E+02 -.415E+02 -.663E+01   0.142E+01 -.161E+00 0.278E+00   -.244E-02 -.760E-03 -.116E-02
   -.114E+02 -.418E+02 0.663E+01   0.100E+02 0.417E+02 -.690E+01   0.141E+01 0.158E+00 0.267E+00   -.275E-02 0.134E-02 -.180E-02
   -.126E+02 0.375E+02 0.644E+01   0.112E+02 -.374E+02 -.672E+01   0.148E+01 -.134E+00 0.264E+00   -.121E-02 -.713E-03 -.159E-02
   -.123E+02 -.373E+02 0.658E+01   0.109E+02 0.372E+02 -.682E+01   0.150E+01 0.143E+00 0.195E+00   -.158E-02 0.342E-02 -.176E-02
   -.120E+02 0.374E+02 0.637E+01   0.106E+02 -.373E+02 -.664E+01   0.148E+01 -.127E+00 0.257E+00   -.289E-02 -.699E-03 -.171E-02
   -.120E+02 -.371E+02 0.603E+01   0.106E+02 0.370E+02 -.626E+01   0.146E+01 0.131E+00 0.226E+00   0.116E-03 0.255E-02 -.275E-02
   -.126E+02 0.380E+02 0.663E+01   0.112E+02 -.379E+02 -.690E+01   0.150E+01 -.139E+00 0.245E+00   -.186E-02 -.191E-03 -.157E-02
   -.116E+02 -.375E+02 0.662E+01   0.102E+02 0.374E+02 -.685E+01   0.147E+01 0.131E+00 0.212E+00   -.155E-02 0.138E-02 -.346E-03
   -.816E+02 0.164E+02 -.995E+02   0.107E+03 -.251E+02 0.108E+03   -.253E+02 0.855E+01 -.838E+01   0.458E-02 -.443E-02 -.706E-02
   0.872E+02 0.895E+02 0.696E+02   -.112E+03 -.920E+02 -.861E+02   0.244E+02 0.248E+01 0.164E+02   -.383E-02 0.937E-02 -.111E-02
   -.810E+02 -.168E+02 -.989E+02   0.107E+03 0.253E+02 0.107E+03   -.253E+02 -.829E+01 -.840E+01   0.399E-02 0.442E-02 -.110E-01
   0.878E+02 -.892E+02 0.692E+02   -.112E+03 0.915E+02 -.857E+02   0.245E+02 -.235E+01 0.165E+02   -.358E-02 -.205E-02 -.211E-02
   -.114E+03 -.503E+01 0.648E+02   0.128E+03 0.223E+02 -.797E+02   -.137E+02 -.172E+02 0.148E+02   0.806E-03 0.365E-02 -.172E-02
   -.115E+03 0.212E+01 0.657E+02   0.129E+03 -.192E+02 -.808E+02   -.136E+02 0.170E+02 0.150E+02   -.558E-02 -.108E-01 -.204E-03
   0.116E+03 -.499E+02 -.397E+02   -.129E+03 0.528E+02 0.634E+02   0.125E+02 -.280E+01 -.236E+02   0.592E-02 -.603E-02 0.677E-02
   0.115E+03 0.476E+02 -.402E+02   -.128E+03 -.500E+02 0.640E+02   0.125E+02 0.236E+01 -.237E+02   -.775E-03 0.173E-02 0.348E-02
   -.812E+02 0.165E+02 -.991E+02   0.107E+03 -.252E+02 0.107E+03   -.252E+02 0.858E+01 -.830E+01   0.477E-02 -.595E-02 -.111E-01
   0.875E+02 0.896E+02 0.698E+02   -.112E+03 -.920E+02 -.863E+02   0.244E+02 0.244E+01 0.164E+02   -.436E-02 0.132E-01 0.250E-02
   -.814E+02 -.170E+02 -.984E+02   0.107E+03 0.254E+02 0.107E+03   -.253E+02 -.828E+01 -.837E+01   0.300E-02 0.300E-02 0.725E-03
   0.876E+02 -.895E+02 0.697E+02   -.112E+03 0.919E+02 -.862E+02   0.244E+02 -.244E+01 0.165E+02   -.355E-02 -.644E-02 -.160E-02
   -.115E+03 -.430E+01 0.654E+02   0.129E+03 0.215E+02 -.803E+02   -.136E+02 -.172E+02 0.148E+02   -.247E-02 0.761E-02 -.112E-02
   -.116E+03 0.182E+01 0.659E+02   0.129E+03 -.189E+02 -.810E+02   -.136E+02 0.170E+02 0.149E+02   -.902E-02 -.132E-01 0.138E-02
   0.117E+03 -.499E+02 -.393E+02   -.129E+03 0.527E+02 0.631E+02   0.126E+02 -.282E+01 -.237E+02   0.946E-02 -.597E-02 0.101E-01
   0.116E+03 0.478E+02 -.396E+02   -.128E+03 -.501E+02 0.633E+02   0.125E+02 0.228E+01 -.236E+02   0.178E-02 0.358E-02 0.495E-02
   -.816E+02 0.164E+02 -.995E+02   0.107E+03 -.250E+02 0.108E+03   -.253E+02 0.853E+01 -.831E+01   0.443E-02 -.639E-02 -.104E-01
   0.875E+02 0.898E+02 0.695E+02   -.112E+03 -.923E+02 -.861E+02   0.244E+02 0.243E+01 0.165E+02   -.420E-02 0.131E-01 0.147E-02
   -.816E+02 -.168E+02 -.990E+02   0.107E+03 0.252E+02 0.108E+03   -.254E+02 -.827E+01 -.847E+01   0.330E-02 0.424E-02 -.185E-02
   0.881E+02 -.894E+02 0.692E+02   -.113E+03 0.918E+02 -.856E+02   0.245E+02 -.236E+01 0.164E+02   -.464E-02 -.128E-01 0.164E-03
   -.115E+03 -.470E+01 0.650E+02   0.129E+03 0.220E+02 -.798E+02   -.137E+02 -.172E+02 0.147E+02   -.777E-02 0.130E-01 0.139E-02
   -.115E+03 0.210E+01 0.656E+02   0.129E+03 -.192E+02 -.808E+02   -.136E+02 0.170E+02 0.150E+02   -.831E-02 -.134E-01 0.173E-02
   0.116E+03 -.500E+02 -.399E+02   -.129E+03 0.528E+02 0.638E+02   0.126E+02 -.282E+01 -.238E+02   0.828E-02 -.680E-02 0.931E-02
   0.116E+03 0.477E+02 -.400E+02   -.128E+03 -.500E+02 0.638E+02   0.124E+02 0.232E+01 -.236E+02   0.723E-02 0.668E-02 0.852E-02
   -.818E+02 0.187E+02 -.994E+02   0.108E+03 -.267E+02 0.108E+03   -.254E+02 0.788E+01 -.834E+01   0.370E-02 -.429E-02 -.371E-02
   0.869E+02 0.864E+02 0.693E+02   -.111E+03 -.885E+02 -.858E+02   0.243E+02 0.211E+01 0.164E+02   -.356E-02 0.650E-02 -.934E-03
   -.816E+02 -.183E+02 -.992E+02   0.107E+03 0.263E+02 0.108E+03   -.254E+02 -.788E+01 -.831E+01   0.426E-02 0.455E-02 -.632E-02
   0.871E+02 -.859E+02 0.689E+02   -.111E+03 0.878E+02 -.853E+02   0.242E+02 -.197E+01 0.164E+02   -.407E-02 -.114E-01 0.534E-03
   -.116E+03 -.851E+01 0.655E+02   0.129E+03 0.258E+02 -.806E+02   -.137E+02 -.172E+02 0.149E+02   -.617E-02 0.111E-01 0.413E-03
   -.116E+03 0.842E+01 0.659E+02   0.130E+03 -.257E+02 -.811E+02   -.137E+02 0.172E+02 0.150E+02   -.281E-02 -.781E-02 -.897E-03
   0.116E+03 -.453E+02 -.397E+02   -.128E+03 0.481E+02 0.636E+02   0.123E+02 -.277E+01 -.237E+02   0.261E-02 -.322E-02 0.560E-02
   0.116E+03 0.453E+02 -.402E+02   -.128E+03 -.482E+02 0.641E+02   0.123E+02 0.280E+01 -.238E+02   0.692E-02 0.525E-02 0.854E-02
   -.816E+02 0.183E+02 -.992E+02   0.107E+03 -.263E+02 0.108E+03   -.254E+02 0.788E+01 -.830E+01   0.395E-02 -.428E-02 -.643E-02
   0.870E+02 0.865E+02 0.692E+02   -.111E+03 -.886E+02 -.856E+02   0.242E+02 0.202E+01 0.163E+02   -.380E-02 0.852E-02 -.749E-03
   -.818E+02 -.180E+02 -.985E+02   0.107E+03 0.259E+02 0.107E+03   -.254E+02 -.778E+01 -.828E+01   0.408E-02 0.492E-02 -.971E-02
   0.868E+02 -.864E+02 0.694E+02   -.111E+03 0.885E+02 -.858E+02   0.243E+02 -.211E+01 0.164E+02   -.372E-02 -.537E-02 -.112E-02
   -.116E+03 -.838E+01 0.659E+02   0.130E+03 0.256E+02 -.811E+02   -.137E+02 -.172E+02 0.150E+02   -.337E-02 0.797E-02 -.925E-03
   -.116E+03 0.863E+01 0.657E+02   0.130E+03 -.260E+02 -.807E+02   -.137E+02 0.172E+02 0.149E+02   -.485E-02 -.941E-02 -.491E-03
   0.116E+03 -.453E+02 -.399E+02   -.129E+03 0.481E+02 0.637E+02   0.122E+02 -.281E+01 -.237E+02   0.460E-02 -.426E-02 0.661E-02
   0.116E+03 0.453E+02 -.397E+02   -.128E+03 -.481E+02 0.635E+02   0.123E+02 0.275E+01 -.237E+02   0.197E-02 0.283E-02 0.495E-02
   -.817E+02 0.181E+02 -.986E+02   0.107E+03 -.260E+02 0.107E+03   -.254E+02 0.779E+01 -.828E+01   0.386E-02 -.455E-02 -.653E-02
   0.871E+02 0.859E+02 0.689E+02   -.111E+03 -.878E+02 -.853E+02   0.242E+02 0.196E+01 0.164E+02   -.409E-02 0.855E-02 0.287E-03
   -.818E+02 -.187E+02 -.994E+02   0.108E+03 0.267E+02 0.108E+03   -.254E+02 -.790E+01 -.834E+01   0.371E-02 0.394E-02 -.266E-02
   0.870E+02 -.865E+02 0.691E+02   -.111E+03 0.885E+02 -.855E+02   0.242E+02 -.202E+01 0.163E+02   -.366E-02 -.902E-02 -.512E-04
   -.116E+03 -.868E+01 0.657E+02   0.130E+03 0.260E+02 -.807E+02   -.137E+02 -.172E+02 0.149E+02   -.472E-02 0.906E-02 -.413E-03
   -.116E+03 0.850E+01 0.655E+02   0.129E+03 -.258E+02 -.806E+02   -.137E+02 0.172E+02 0.149E+02   -.478E-02 -.963E-02 -.114E-04
   0.116E+03 -.453E+02 -.403E+02   -.128E+03 0.481E+02 0.642E+02   0.123E+02 -.278E+01 -.238E+02   0.470E-02 -.423E-02 0.733E-02
   0.116E+03 0.453E+02 -.399E+02   -.129E+03 -.482E+02 0.637E+02   0.123E+02 0.282E+01 -.237E+02   0.502E-02 0.414E-02 0.722E-02
   -.816E+02 0.168E+02 -.991E+02   0.107E+03 -.252E+02 0.108E+03   -.254E+02 0.828E+01 -.847E+01   0.332E-02 -.444E-02 -.396E-02
   0.876E+02 0.895E+02 0.697E+02   -.112E+03 -.919E+02 -.862E+02   0.244E+02 0.244E+01 0.165E+02   -.395E-02 0.801E-02 -.879E-03
   -.812E+02 -.165E+02 -.991E+02   0.107E+03 0.252E+02 0.108E+03   -.252E+02 -.857E+01 -.830E+01   0.462E-02 0.579E-02 -.109E-01
   0.874E+02 -.898E+02 0.695E+02   -.112E+03 0.923E+02 -.860E+02   0.244E+02 -.244E+01 0.165E+02   -.392E-02 -.107E-01 0.575E-03
   -.115E+03 -.212E+01 0.656E+02   0.128E+03 0.192E+02 -.807E+02   -.136E+02 -.170E+02 0.150E+02   -.762E-02 0.127E-01 0.124E-02
   -.115E+03 0.430E+01 0.653E+02   0.129E+03 -.215E+02 -.803E+02   -.136E+02 0.172E+02 0.148E+02   -.346E-02 -.833E-02 -.909E-03
   0.116E+03 -.478E+02 -.397E+02   -.128E+03 0.501E+02 0.634E+02   0.125E+02 -.228E+01 -.236E+02   0.317E-02 -.411E-02 0.586E-02
   0.116E+03 0.499E+02 -.399E+02   -.129E+03 -.528E+02 0.638E+02   0.126E+02 0.282E+01 -.238E+02   0.632E-02 0.590E-02 0.797E-02
   -.811E+02 0.169E+02 -.988E+02   0.107E+03 -.253E+02 0.107E+03   -.253E+02 0.830E+01 -.840E+01   0.409E-02 -.425E-02 -.100E-01
   0.881E+02 0.893E+02 0.691E+02   -.113E+03 -.917E+02 -.856E+02   0.245E+02 0.236E+01 0.164E+02   -.450E-02 0.118E-01 -.110E-03
   -.817E+02 -.164E+02 -.994E+02   0.107E+03 0.250E+02 0.108E+03   -.253E+02 -.854E+01 -.831E+01   0.429E-02 0.584E-02 -.782E-02
   0.872E+02 -.897E+02 0.697E+02   -.112E+03 0.922E+02 -.862E+02   0.244E+02 -.248E+01 0.164E+02   -.371E-02 -.112E-01 -.548E-03
   -.115E+03 -.212E+01 0.657E+02   0.129E+03 0.192E+02 -.809E+02   -.136E+02 -.170E+02 0.150E+02   -.559E-02 0.107E-01 -.257E-03
   -.115E+03 0.475E+01 0.650E+02   0.129E+03 -.221E+02 -.798E+02   -.137E+02 0.172E+02 0.147E+02   -.671E-02 -.118E-01 0.979E-03
   0.116E+03 -.477E+02 -.400E+02   -.128E+03 0.500E+02 0.638E+02   0.124E+02 -.233E+01 -.236E+02   0.640E-02 -.621E-02 0.779E-02
   0.116E+03 0.499E+02 -.396E+02   -.129E+03 -.528E+02 0.633E+02   0.125E+02 0.280E+01 -.236E+02   0.744E-02 0.647E-02 0.766E-02
   -.814E+02 0.170E+02 -.984E+02   0.107E+03 -.255E+02 0.107E+03   -.253E+02 0.830E+01 -.837E+01   0.279E-02 -.266E-02 0.190E-02
   0.878E+02 0.892E+02 0.692E+02   -.112E+03 -.915E+02 -.857E+02   0.245E+02 0.236E+01 0.165E+02   -.324E-02 0.149E-02 -.247E-02
   -.816E+02 -.164E+02 -.996E+02   0.107E+03 0.251E+02 0.108E+03   -.253E+02 -.854E+01 -.838E+01   0.479E-02 0.463E-02 -.886E-02
   0.875E+02 -.895E+02 0.698E+02   -.112E+03 0.920E+02 -.863E+02   0.244E+02 -.243E+01 0.164E+02   -.439E-02 -.127E-01 0.253E-02
   -.116E+03 -.185E+01 0.659E+02   0.129E+03 0.189E+02 -.810E+02   -.136E+02 -.170E+02 0.149E+02   -.895E-02 0.130E-01 0.178E-02
   -.115E+03 0.505E+01 0.648E+02   0.128E+03 -.224E+02 -.797E+02   -.137E+02 0.172E+02 0.148E+02   0.107E-02 -.364E-02 -.164E-02
   0.115E+03 -.476E+02 -.402E+02   -.128E+03 0.500E+02 0.640E+02   0.125E+02 -.238E+01 -.237E+02   -.135E-02 -.131E-02 0.322E-02
   0.117E+03 0.498E+02 -.394E+02   -.129E+03 -.527E+02 0.631E+02   0.126E+02 0.282E+01 -.237E+02   0.926E-02 0.586E-02 0.100E-01
   -.817E+02 0.164E+02 -.995E+02   0.107E+03 -.251E+02 0.108E+03   -.253E+02 0.855E+01 -.838E+01   0.443E-02 -.435E-02 -.646E-02
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 -----------------------------------------------------------------------------------------------
   0.343E+02 -.276E-01 0.438E+02   -.548E-12 -.207E-11 0.346E-12   -.351E+02 0.359E-01 -.482E+02   -.631E-01 -.137E-03 -.276E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57607      3.52333      2.23088         0.039476     -0.040370     -0.014067
      4.60075      1.76725      4.74263         0.021058      0.007690     -0.041912
      1.66085      3.51982      7.14153        -0.002136     -0.028237     -0.024084
      4.68423      1.76675      9.65330         0.032745      0.007430     -0.024904
      1.74996      3.52162     12.04742         0.013924     -0.033982     -0.043683
      4.77214      1.76800     14.56293        -0.010908     -0.008250     -0.023375
      1.58440      8.82307      2.23077         0.000945     -0.024254     -0.030875
      4.60397      7.04984      4.74377        -0.001753      0.021158     -0.036702
      1.66978      8.82407      7.14139        -0.019680     -0.030967     -0.013865
      4.69051      7.05005      9.65056         0.002168      0.027662     -0.028523
      1.75578      8.82321     12.05135        -0.001694     -0.022077     -0.034102
      4.77582      7.04897     14.56109        -0.020588      0.033879     -0.014186
      1.57816     14.10622      2.23324         0.032674     -0.007082     -0.022762
      4.59804     12.35140      4.73971         0.012025      0.034472     -0.042658
      1.66611     14.10498      7.14314        -0.013135      0.008125     -0.024209
      4.68219     12.34982      9.65080         0.037306      0.038306     -0.014896
      1.75261     14.10574     12.05028         0.019582     -0.007169     -0.039890
      4.76670     12.35324     14.56130         0.000712      0.027575     -0.024937
      7.53028      3.52329      2.34301         0.040075     -0.038768     -0.014469
     10.55505      1.76727      4.85475         0.021071      0.005577     -0.042485
      7.61496      3.51987      7.25377        -0.000825     -0.027487     -0.024715
     10.63846      1.76685      9.76531         0.033455      0.006566     -0.023415
      7.70418      3.52167     12.15957         0.013768     -0.034504     -0.043973
     10.72644      1.76810     14.67501        -0.012838     -0.009789     -0.022972
      7.53863      8.82311      2.34292        -0.000116     -0.025400     -0.031773
     10.55833      7.04990      4.85582        -0.004514      0.020130     -0.034948
      7.62406      8.82408      7.25347        -0.021104     -0.032746     -0.013161
     10.64487      7.05011      9.76272         0.000364      0.024998     -0.028857
      7.71001      8.82323     12.16345        -0.002826     -0.021286     -0.033722
     10.73012      7.04896     14.67319        -0.022230      0.033028     -0.013057
      7.53239     14.10618      2.34542         0.032793     -0.006795     -0.023406
     10.55229     12.35137      4.85187         0.011807      0.035835     -0.044020
      7.62036     14.10498      7.25533        -0.012737      0.009620     -0.025308
     10.63651     12.34981      9.76283         0.037685      0.040097     -0.013099
      7.70681     14.10583     12.16238         0.021498     -0.008766     -0.039855
     10.72106     12.35327     14.67339        -0.001184      0.027182     -0.024498
      1.40854      3.77098      3.97966         0.245544     -0.099885      0.076843
      1.70022      1.79961      1.77743        -0.206737     -0.004315     -0.035781
      4.33773      1.51334      1.58294         0.244251      0.124567      0.054694
      4.72812      3.49288      4.28590        -0.203502     -0.029815     -0.016813
     11.80627      0.60722      4.45580         0.064783      0.073334     -0.136314
      2.82125      4.68163      1.82983         0.112684     -0.050181     -0.149076
      0.14951      4.14963      1.35228        -0.148000      0.013739      0.179386
      3.16260      1.14959      3.86664        -0.104971     -0.014285      0.148456
      1.48895      3.76817      8.88900         0.264346     -0.105516      0.096812
      1.78731      1.79732      6.68692        -0.226432     -0.013643     -0.051689
      4.42376      1.51068      6.48996         0.263781      0.131469      0.036969
      4.81016      3.49179      9.19872        -0.213529     -0.018874     -0.015999
     11.88644      0.60556      9.36599         0.085856      0.065156     -0.142673
      2.90326      4.67986      6.74231         0.132184     -0.055914     -0.162597
      0.23293      4.14964      6.26407        -0.143258      0.007301      0.148284
      3.25074      1.15150      8.77277        -0.126198     -0.019101      0.170473
      1.57692      3.77180     13.79386         0.282784     -0.110033      0.090978
      1.87482      1.79830     11.59258        -0.202305     -0.015898     -0.033625
      4.51289      1.51252     11.40158         0.237422      0.128312      0.040784
      4.89904      3.49191     14.10850        -0.244983     -0.011458     -0.050492
     11.97518      0.60785     14.27756         0.092935      0.091444     -0.156894
      2.99471      4.68022     11.64471         0.111613     -0.063671     -0.152759
      0.31669      4.15032     11.17622        -0.135134      0.012288      0.135109
      3.33703      1.15067     13.68280        -0.120308     -0.012841      0.158544
      1.41166      9.08861      3.97668         0.259957     -0.106676      0.049992
      1.71187      7.09719      1.77774        -0.187313      0.013572     -0.034335
      4.34480      6.78569      1.58025         0.245707      0.103783      0.057210
      4.73452      8.77535      4.28796        -0.196757     -0.013302     -0.034839
     11.81279      5.89604      4.45146         0.092524      0.105097     -0.148194
      2.83591      9.97960      1.82843         0.095701     -0.107944     -0.154631
      0.14879      9.45028      1.35630        -0.116636      0.012528      0.155132
      3.16753      6.42259      3.86765        -0.102019     -0.005506      0.153936
      1.49663      9.08769      8.88797         0.247226     -0.103788      0.057273
      1.79732      7.09865      6.68959        -0.201050     -0.005685     -0.049041
      4.42837      6.78124      6.48934         0.265986      0.109114      0.041125
      4.81791      8.77599      9.19753        -0.187598     -0.013880     -0.035005
     11.89614      5.89336      9.36045         0.096783      0.107085     -0.153904
      2.92193      9.97808      6.73934         0.113994     -0.115938     -0.169518
      0.23723      9.45192      6.26256        -0.117454      0.012023      0.165589
      3.25489      6.42320      8.77616        -0.118022     -0.013854      0.155270
      1.58028      9.09166     13.79696         0.262837     -0.106526      0.042111
      1.88644      7.09768     11.59570        -0.198246      0.013459     -0.035544
      4.51766      6.78500     11.39662         0.258984      0.105480      0.049170
      4.90328      8.77454     14.10926        -0.200231      0.002809     -0.047139
     11.98224      5.89481     14.27138         0.112923      0.119268     -0.173187
      3.01031      9.97695     11.64714         0.093336     -0.105164     -0.149512
      0.31915      9.45014     11.17529        -0.101215      0.007222      0.155497
      3.34320      6.42095     13.68240        -0.115739     -0.011629      0.164487
      1.40682     14.36010      3.98166         0.235396     -0.126571      0.041786
      1.70415     12.38116      1.77884        -0.215321      0.019778     -0.017771
      4.33717     12.10474      1.58135         0.263914      0.104175      0.094980
      4.72266     14.07493      4.28476        -0.198549      0.013241     -0.032975
     11.79716     11.19290      4.44925         0.110594      0.063246     -0.152215
      2.82596     15.26768      1.83409         0.086850     -0.065876     -0.142292
      0.14462     14.72167      1.35292        -0.124949      0.018416      0.171368
      3.16456     11.72269      3.86848        -0.130857     -0.012345      0.134939
      1.48952     14.35961      8.89095         0.243239     -0.123161      0.049791
      1.79287     12.38076      6.68859        -0.243503      0.017127     -0.045783
      4.42513     12.10136      6.48644         0.281741      0.108020      0.086356
      4.80628     14.07321      9.19741        -0.206251      0.012154     -0.038115
     11.88155     11.19151      9.36182         0.114157      0.049954     -0.149887
      2.91504     15.26530      6.74549         0.088364     -0.091876     -0.153183
      0.23061     14.72253      6.26314        -0.114469      0.011671      0.153642
      3.25576     11.72342      8.77223        -0.151396     -0.015052      0.177486
      1.57553     14.36220     13.79772         0.264606     -0.130058      0.035687
      1.88001     12.38012     11.59356        -0.204736      0.030984     -0.018833
      4.51471     12.10197     11.39935         0.244093      0.097257      0.081543
      4.89350     14.07579     14.10667        -0.226211      0.013048     -0.053893
     11.96362     11.19321     14.27398         0.129892      0.058541     -0.162493
      3.00384     15.26575     11.65165         0.065638     -0.076135     -0.138030
      0.31451     14.72388     11.17445        -0.105624      0.015519      0.147673
      3.33872     11.72339     13.68373        -0.140225     -0.006545      0.150661
      7.36278      3.77092      4.09189         0.245343     -0.099528      0.074216
      7.65434      1.79951      1.88949        -0.205452     -0.003540     -0.034854
     10.29200      1.51329      1.69504         0.243110      0.124729      0.054483
     10.68235      3.49291      4.39801        -0.202792     -0.030491     -0.016379
      5.85196      0.60733      4.34371         0.066595      0.071284     -0.136367
      8.77560      4.68162      1.94191         0.110049     -0.050817     -0.148054
      6.10365      4.14964      1.46436        -0.146619      0.013476      0.179635
      9.11676      1.14958      3.97878        -0.103809     -0.013782      0.147931
      7.44308      3.76824      9.00116         0.263639     -0.105436      0.098765
      7.74171      1.79754      6.79906        -0.226834     -0.016408     -0.052388
     10.37809      1.51060      6.60210         0.263256      0.131515      0.035849
     10.76459      3.49187      9.31079        -0.215217     -0.019674     -0.016756
      5.93218      0.60546      9.25391         0.085459      0.065198     -0.143291
      8.85746      4.67974      6.85445         0.132752     -0.055463     -0.162338
      6.18726      4.14970      6.37612        -0.145157      0.007810      0.148743
      9.20504      1.15144      8.88482        -0.126592     -0.018755      0.171398
      7.53127      3.77174     13.90605         0.280601     -0.108964      0.090983
      7.82892      1.79834     11.70465        -0.200022     -0.016643     -0.032642
     10.46708      1.51264     11.51365         0.236405      0.128123      0.040639
     10.85334      3.49200     14.22067        -0.246362     -0.012545     -0.050631
      6.02100      0.60791     14.16546         0.092896      0.089563     -0.156635
      8.94897      4.68028     11.75685         0.110676     -0.064557     -0.152891
      6.27076      4.15038     11.28849        -0.134444      0.012061      0.133960
      9.29115      1.15079     13.79496        -0.118984     -0.012840      0.156790
      7.36587      9.08863      4.08878         0.260502     -0.107137      0.050713
      7.66604      7.09726      1.88987        -0.185982      0.012569     -0.034131
     10.29914      6.78555      1.69242         0.244599      0.104679      0.056321
     10.68887      8.77550      4.40007        -0.197899     -0.015557     -0.034590
      5.85850      5.89614      4.33930         0.092804      0.103152     -0.147900
      8.79002      9.97962      1.94052         0.097356     -0.107422     -0.154616
      6.10300      9.45025      1.46847        -0.116896      0.012824      0.153469
      9.12164      6.42254      3.97984        -0.099610     -0.004247      0.153470
      7.45087      9.08759      9.00015         0.246417     -0.102625      0.055333
      7.75147      7.09855      6.80166        -0.199981     -0.004784     -0.047965
     10.38266      6.78130      6.60155         0.264498      0.108623      0.038131
     10.77223      8.77594      9.30974        -0.187953     -0.012714     -0.035374
      5.94187      5.89336      9.24830         0.095773      0.106049     -0.153304
      8.87625      9.97808      6.85153         0.113485     -0.115125     -0.169849
      6.19132      9.45185      6.37471        -0.116016      0.011813      0.164873
      9.20928      6.42321      8.88827        -0.118537     -0.014063      0.153135
      7.53447      9.09170     13.90906         0.262772     -0.106409      0.042077
      7.84067      7.09777     11.70788        -0.197787      0.011758     -0.036181
     10.47191      6.78494     11.50876         0.259115      0.106134      0.049385
     10.85758      8.77453     14.22136        -0.200442      0.002391     -0.047289
      6.02801      5.89489     14.15924         0.112869      0.117093     -0.172719
      8.96448      9.97695     11.75924         0.094006     -0.104734     -0.149944
      6.27344      9.45013     11.28730        -0.101491      0.007655      0.155590
      9.29734      6.42090     13.79461        -0.114472     -0.011025      0.163587
      7.36101     14.36001      4.09389         0.234954     -0.125705      0.040423
      7.65843     12.38109      1.89091        -0.215341      0.021214     -0.016731
     10.29140     12.10475      1.69349         0.264576      0.104192      0.093556
     10.67699     14.07482      4.39688        -0.199018      0.013809     -0.033475
      5.84299     11.19283      4.33709         0.108259      0.064096     -0.151620
      8.78030     15.26762      1.94619         0.085596     -0.066035     -0.141271
      6.09883     14.72170      1.46504        -0.123959      0.018032      0.172171
      9.11893     11.72266      3.98060        -0.132683     -0.012909      0.135553
      7.44371     14.35966      9.00303         0.245132     -0.123993      0.050630
      7.74714     12.38089      6.80086        -0.244490      0.014829     -0.047707
     10.37935     12.10133      6.59844         0.281897      0.108034      0.089353
     10.76044     14.07346      9.30944        -0.205345      0.007669     -0.036336
      5.92712     11.19166      9.24972         0.117244      0.046286     -0.150299
      8.86925     15.26529      6.85767         0.088548     -0.091846     -0.153904
      6.18498     14.72245      6.37522        -0.116009      0.012513      0.154554
      9.20987     11.72346      8.88436        -0.149004     -0.014548      0.177553
      7.52986     14.36214     13.90987         0.262994     -0.129331      0.035870
      7.83420     12.38020     11.70558        -0.202767      0.030162     -0.017558
     10.46904     12.10204     11.51160         0.243154      0.096916      0.077044
     10.84777     14.07586     14.21880        -0.227896      0.011117     -0.053951
      6.00935     11.19324     14.16188         0.129756      0.058777     -0.162568
      8.95810     15.26578     11.76366         0.065022     -0.074961     -0.137033
      6.26878     14.72388     11.28650        -0.106034      0.015591      0.149361
      9.29304     11.72345     13.79577        -0.140013     -0.006512      0.151945
     11.96744      4.34671      4.90332        -0.043770     -0.008703     -0.020039
      2.98503      0.94451      2.28295        -0.030230      0.001697     -0.003359
     12.05036      4.34519      9.81537        -0.052030     -0.006855     -0.019484
      3.07201      0.94216      7.19007        -0.020038      0.019918      0.003983
     12.13832      4.34628     14.72020        -0.033493     -0.006372     -0.009621
      3.15898      0.94327     12.09962        -0.010897      0.000863     -0.002213
     11.96399      9.64515      4.90254        -0.031345     -0.012452      0.004037
      2.98831      6.23002      2.28289        -0.033330     -0.007809      0.006703
     12.04866      9.64317      9.81489        -0.035419      0.005963      0.005901
      3.07186      6.22801      7.19188        -0.031969      0.018397      0.028881
     12.13218      9.64512     14.72374        -0.030570     -0.019647      0.027269
      3.16156      6.22790     12.09800        -0.030159      0.016074      0.007655
     11.96147     14.92957      4.90389        -0.012112      0.001176      0.002833
      2.98996     11.52782      2.28327        -0.051324      0.006699     -0.014500
     12.04525     14.92871      9.81495        -0.027714     -0.003107     -0.003656
      3.07800     11.52668      7.18844        -0.034645      0.006858     -0.014247
     12.13240     14.93109     14.72196        -0.020947     -0.025486      0.004805
      3.16502     11.52629     12.09877        -0.042135      0.009339     -0.019195
      6.01314      4.34676      4.79115        -0.042434     -0.008498     -0.020390
      8.93923      0.94450      2.39505        -0.029751      0.001254     -0.003406
      6.09595      4.34516      9.70336        -0.051978     -0.006202     -0.019693
      9.02627      0.94214      7.30214        -0.019223      0.021195      0.004105
      6.18403      4.34628     14.60800        -0.031797     -0.007658     -0.011314
      9.11318      0.94332     12.21172        -0.011171      0.001579     -0.002051
      6.00967      9.64504      4.79038        -0.032338     -0.011236      0.005826
      8.94252      6.23006      2.39501        -0.032998     -0.009082      0.007909
      6.09435      9.64325      9.70265        -0.035345      0.005317      0.006010
      9.02606      6.22790      7.30394        -0.030073      0.021555      0.030662
      6.17788      9.64516     14.61162        -0.030132     -0.020864      0.028621
      9.11578      6.22794     12.21014        -0.029849      0.016366      0.009321
      6.00716     14.92966      4.79180        -0.012832      0.000621      0.001035
      8.94423     11.52780      2.39544        -0.051758      0.007434     -0.016808
      6.09100     14.92862      9.70280        -0.028544     -0.001476     -0.003351
      9.03223     11.52674      7.30052        -0.034075      0.005018     -0.011845
      6.17819     14.93108     14.60983        -0.021441     -0.025813      0.004203
      9.11925     11.52628     12.21083        -0.042090      0.012680     -0.020169
 -----------------------------------------------------------------------------------
    total drift:                               -0.838845      0.008160     -4.385261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2066.32396678 eV

  energy  without entropy=    -2066.32394464  energy(sigma->0) =    -2066.32395571

 d Force = 0.2475310E-01[-0.914E-02, 0.586E-01]  d Energy = 0.5358643E+00-0.511E+00
 d Force = 0.5508500E+01[ 0.541E+01, 0.561E+01]  d Ewald  =-0.3241760E+03 0.330E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8772: real time      2.8787


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0445: real time      0.0774
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      22952.89 KBytes
  max/ min on nodes  :       5738.34       5738.09

    ORTHCH:  cpu time      0.7749: real time      0.7750
     LOOP+:  cpu time    192.1156: real time    192.4626


--------------------------------------- Ionic step        4  -------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1636: real time      1.1647
    SETDIJ:  cpu time      1.7608: real time      1.7614
     EDDAV:  cpu time     11.2743: real time     11.2829
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3382: real time      0.3383
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.5393: real time     14.5496

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.6939907E+00  (-0.1004636E+02)
 number of electron    1295.9999985 magnetization     144.0000602
 augmentation part      229.8779087 magnetization     102.0281132

 Broyden mixing:
  rms(total) = 0.57517E+00    rms(broyden)= 0.57467E+00
  rms(prec ) = 0.61095E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30337.49596103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5340.19297289
  PAW double counting   =    193914.55294757  -194791.86108738
  entropy T*S    EENTRO =        -0.00004037
  eigenvalues    EBANDS =     -8130.31283919
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.01793468 eV

  energy without entropy =    -2067.01789431  energy(sigma->0) =    -2067.01791450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1373
    SETDIJ:  cpu time      1.7462: real time      1.7471
    EDDIAG:  cpu time      2.2761: real time      2.2777
  RMM-DIIS:  cpu time      8.5221: real time      8.5303
    ORTHCH:  cpu time      0.5706: real time      0.5707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3363: real time      0.3370
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5751: real time     14.6026

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) : 0.3729940E+00  (-0.2605260E+00)
 number of electron    1295.9999985 magnetization     144.0000454
 augmentation part      230.1716211 magnetization     101.9469813

 Broyden mixing:
  rms(total) = 0.28235E+00    rms(broyden)= 0.28224E+00
  rms(prec ) = 0.29683E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  0.8108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30225.37928215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.66767748
  PAW double counting   =    192717.56029129  -193594.34290208
  entropy T*S    EENTRO =        -0.00003034
  eigenvalues    EBANDS =     -8235.05676776
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64494071 eV

  energy without entropy =    -2066.64491037  energy(sigma->0) =    -2066.64492554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1203: real time      1.1351
    SETDIJ:  cpu time      1.7483: real time      1.7488
    EDDIAG:  cpu time      2.2354: real time      2.2377
  RMM-DIIS:  cpu time      8.7506: real time      8.7579
    ORTHCH:  cpu time      0.5655: real time      0.5665
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3410: real time      0.3410
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.7638: real time     14.7896

 eigenvalue-minimisations  :  3758
 total energy-change (2. order) :-0.5652761E-02  (-0.7771909E-01)
 number of electron    1295.9999985 magnetization     144.0000392
 augmentation part      230.5649874 magnetization     102.0399098

 Broyden mixing:
  rms(total) = 0.31441E+00    rms(broyden)= 0.31436E+00
  rms(prec ) = 0.31904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.9791  0.4109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30177.13193492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.18870434
  PAW double counting   =    192324.30450735  -193200.30869281
  entropy T*S    EENTRO =        -0.00002252
  eigenvalues    EBANDS =     -8281.60922774
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.65059347 eV

  energy without entropy =    -2066.65057095  energy(sigma->0) =    -2066.65058221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1206: real time      1.1364
    SETDIJ:  cpu time      1.7644: real time      1.7650
    EDDIAG:  cpu time      2.2325: real time      2.2349
  RMM-DIIS:  cpu time      9.4243: real time      9.4334
    ORTHCH:  cpu time      0.5602: real time      0.5609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3392: real time      0.3392
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.4435: real time     15.4723

 eigenvalue-minimisations  :  4155
 total energy-change (2. order) :-0.7132443E-02  (-0.1936157E-01)
 number of electron    1295.9999985 magnetization     144.0000334
 augmentation part      230.5717361 magnetization     102.0269264

 Broyden mixing:
  rms(total) = 0.13775E+00    rms(broyden)= 0.13771E+00
  rms(prec ) = 0.14287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  1.1218  0.7056  0.3786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30170.43539964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.36808465
  PAW double counting   =    192273.81569330  -193150.33756809
  entropy T*S    EENTRO =        -0.00001862
  eigenvalues    EBANDS =     -8287.97459035
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.65772592 eV

  energy without entropy =    -2066.65770730  energy(sigma->0) =    -2066.65771661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1260: real time      1.1372
    SETDIJ:  cpu time      1.7456: real time      1.7465
    EDDIAG:  cpu time      2.2471: real time      2.2490
  RMM-DIIS:  cpu time      8.5930: real time      8.6021
    ORTHCH:  cpu time      0.5665: real time      0.5665
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3385: real time      0.3393
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6194: real time     14.6433

 eigenvalue-minimisations  :  3683
 total energy-change (2. order) : 0.5493436E-02  (-0.2216046E-02)
 number of electron    1295.9999985 magnetization     144.0000262
 augmentation part      230.6699250 magnetization     102.0379020

 Broyden mixing:
  rms(total) = 0.11375E+00    rms(broyden)= 0.11373E+00
  rms(prec ) = 0.11688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  1.1746  1.1746  0.5783  0.3118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30174.35539098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.12314799
  PAW double counting   =    192302.83207597  -193179.67434683
  entropy T*S    EENTRO =        -0.00001946
  eigenvalues    EBANDS =     -8284.48377200
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.65223248 eV

  energy without entropy =    -2066.65221302  energy(sigma->0) =    -2066.65222275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1196: real time      1.1363
    SETDIJ:  cpu time      1.7555: real time      1.7560
    EDDIAG:  cpu time      2.2352: real time      2.2376
  RMM-DIIS:  cpu time      8.6799: real time      8.6877
    ORTHCH:  cpu time      0.6258: real time      0.6270
       DOS:  cpu time      0.0062: real time      0.0061
    CHARGE:  cpu time      0.3633: real time      0.3633
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7874: real time     14.8160

 eigenvalue-minimisations  :  3729
 total energy-change (2. order) : 0.3890318E-02  (-0.1844416E-02)
 number of electron    1295.9999985 magnetization     144.0000175
 augmentation part      230.5575189 magnetization     102.0721685

 Broyden mixing:
  rms(total) = 0.43164E-01    rms(broyden)= 0.43140E-01
  rms(prec ) = 0.44774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8803
  1.2818  1.2818  0.9460  0.5845  0.3076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30182.58206596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.56186814
  PAW double counting   =    192369.89810997  -193247.73957549
  entropy T*S    EENTRO =        -0.00001909
  eigenvalues    EBANDS =     -8275.69273258
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64834216 eV

  energy without entropy =    -2066.64832307  energy(sigma->0) =    -2066.64833262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1348
    SETDIJ:  cpu time      1.7541: real time      1.7558
    EDDIAG:  cpu time      2.2601: real time      2.2616
  RMM-DIIS:  cpu time      8.5533: real time      8.5616
    ORTHCH:  cpu time      0.5728: real time      0.5735
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3464: real time      0.3464
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6119: real time     14.6364

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.8943861E-03  (-0.1065912E-02)
 number of electron    1295.9999985 magnetization     144.0000138
 augmentation part      230.5845042 magnetization     102.0989724

 Broyden mixing:
  rms(total) = 0.40692E-01    rms(broyden)= 0.40669E-01
  rms(prec ) = 0.41265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9227
  1.8604  1.3866  0.8829  0.3064  0.5841  0.5161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30181.17842077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.45337561
  PAW double counting   =    192387.37925621  -193265.39291183
  entropy T*S    EENTRO =        -0.00001821
  eigenvalues    EBANDS =     -8276.81659040
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64923655 eV

  energy without entropy =    -2066.64921834  energy(sigma->0) =    -2066.64922744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1364
    SETDIJ:  cpu time      1.7543: real time      1.7552
    EDDIAG:  cpu time      2.2735: real time      2.2751
  RMM-DIIS:  cpu time      8.8082: real time      8.8160
    ORTHCH:  cpu time      0.5728: real time      0.5736
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3740: real time      0.3741
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.9074: real time     14.9333

 eigenvalue-minimisations  :  3811
 total energy-change (2. order) :-0.4609443E-03  (-0.2637778E-03)
 number of electron    1295.9999985 magnetization     144.0000104
 augmentation part      230.5372568 magnetization     102.1082520

 Broyden mixing:
  rms(total) = 0.19438E-01    rms(broyden)= 0.19406E-01
  rms(prec ) = 0.20153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  2.2206  1.2225  1.2225  0.7095  0.5665  0.3045  0.3972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30180.35702327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.29823667
  PAW double counting   =    192386.35773907  -193264.61296511
  entropy T*S    EENTRO =        -0.00001799
  eigenvalues    EBANDS =     -8277.24173969
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64969749 eV

  energy without entropy =    -2066.64967950  energy(sigma->0) =    -2066.64968850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      1.2499: real time      1.2660
    SETDIJ:  cpu time      1.7556: real time      1.7564
    EDDIAG:  cpu time      2.3354: real time      2.3374
  RMM-DIIS:  cpu time      8.5118: real time      8.5196
    ORTHCH:  cpu time      0.5669: real time      0.5670
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.3473: real time      0.3479
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.7701: real time     14.7977

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) : 0.1663826E-03  (-0.1426735E-03)
 number of electron    1295.9999985 magnetization     144.0000068
 augmentation part      230.5771057 magnetization     102.1083730

 Broyden mixing:
  rms(total) = 0.20071E-01    rms(broyden)= 0.20042E-01
  rms(prec ) = 0.20231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0148
  2.1708  1.5286  1.5286  0.9673  0.7180  0.5598  0.3021  0.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30176.57376143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.08861799
  PAW double counting   =    192344.46370489  -193222.56646232
  entropy T*S    EENTRO =        -0.00001775
  eigenvalues    EBANDS =     -8280.96768534
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64953111 eV

  energy without entropy =    -2066.64951336  energy(sigma->0) =    -2066.64952224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1183: real time      1.1342
    SETDIJ:  cpu time      1.7468: real time      1.7475
    EDDIAG:  cpu time      2.2466: real time      2.2480
  RMM-DIIS:  cpu time      8.2733: real time      8.2801
    ORTHCH:  cpu time      0.5712: real time      0.5725
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3380: real time      0.3380
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     14.2973: real time     14.3233

 eigenvalue-minimisations  :  3482
 total energy-change (2. order) : 0.1136828E-03  (-0.9869379E-04)
 number of electron    1295.9999985 magnetization     144.0000049
 augmentation part      230.5785279 magnetization     102.1091138

 Broyden mixing:
  rms(total) = 0.92425E-02    rms(broyden)= 0.91816E-02
  rms(prec ) = 0.95554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  2.1182  2.1182  1.0681  1.0681  0.8900  0.6178  0.5827  0.3029  0.3437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30175.79574063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.04349984
  PAW double counting   =    192306.33761069  -193184.42809247
  entropy T*S    EENTRO =        -0.00001782
  eigenvalues    EBANDS =     -8281.71274986
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64941743 eV

  energy without entropy =    -2066.64939960  energy(sigma->0) =    -2066.64940852


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1223: real time      1.1380
    SETDIJ:  cpu time      1.7501: real time      1.7509
    EDDIAG:  cpu time      2.2614: real time      2.2629
  RMM-DIIS:  cpu time      6.2785: real time      6.2838
    ORTHCH:  cpu time      0.5666: real time      0.5673
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3369: real time      0.3370
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     12.3190: real time     12.3431

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) : 0.1311630E-03  (-0.1143455E-04)
 number of electron    1295.9999985 magnetization     144.0000039
 augmentation part      230.5756693 magnetization     102.1113482

 Broyden mixing:
  rms(total) = 0.73061E-02    rms(broyden)= 0.72307E-02
  rms(prec ) = 0.74003E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0028
  2.2991  2.2991  1.1309  1.1309  0.9090  0.6577  0.5786  0.3982  0.3020  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30176.97717635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.15886764
  PAW double counting   =    192300.29902194  -193178.45039728
  entropy T*S    EENTRO =        -0.00001779
  eigenvalues    EBANDS =     -8280.58565726
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64928626 eV

  energy without entropy =    -2066.64926848  energy(sigma->0) =    -2066.64927737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      1.1385: real time      1.1542
    SETDIJ:  cpu time      1.7627: real time      1.7632
    EDDIAG:  cpu time      2.2832: real time      2.2853
  RMM-DIIS:  cpu time      6.1171: real time      6.1221
    ORTHCH:  cpu time      0.5746: real time      0.5747
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     11.8771: real time     11.9003

 eigenvalue-minimisations  :  2149
 total energy-change (2. order) : 0.2144021E-05  (-0.6827301E-05)
 number of electron    1295.9999985 magnetization     144.0000039
 augmentation part      230.5756693 magnetization     102.1113482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.23997779
  Ewald energy   TEWEN  =    -58576.63593952
  -Hartree energ DENC   =    -30177.62623967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.20242713
  PAW double counting   =    192298.81669401  -193176.99161501
  entropy T*S    EENTRO =        -0.00001779
  eigenvalues    EBANDS =     -8279.95660561
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.64928412 eV

  energy without entropy =    -2066.64926633  energy(sigma->0) =    -2066.64927522


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.9001       2 -54.8956       3 -54.8973       4 -54.8990       5 -54.8965
       6 -54.8955       7 -54.8982       8 -54.8946       9 -54.8962      10 -54.8984
      11 -54.8943      12 -54.8960      13 -54.8990      14 -54.8964      15 -54.8954
      16 -54.9002      17 -54.8956      18 -54.8974      19 -54.9000      20 -54.8955
      21 -54.8973      22 -54.8989      23 -54.8964      24 -54.8954      25 -54.8982
      26 -54.8943      27 -54.8959      28 -54.8984      29 -54.8944      30 -54.8959
      31 -54.8989      32 -54.8965      33 -54.8956      34 -54.9000      35 -54.8955
      36 -54.8973      37 -77.3261      38 -77.1524      39 -77.3333      40 -77.1489
      41 -77.6220      42 -77.6252      43 -77.1286      44 -77.1181      45 -77.3207
      46 -77.1437      47 -77.3327      48 -77.1509      49 -77.6225      50 -77.6220
      51 -77.1303      52 -77.1248      53 -77.3208      54 -77.1505      55 -77.3337
      56 -77.1453      57 -77.6196      58 -77.6222      59 -77.1264      60 -77.1250
      61 -77.3398      62 -77.1506      63 -77.3355      64 -77.1463      65 -77.6232
      66 -77.6253      67 -77.1179      68 -77.1143      69 -77.3357      70 -77.1474
      71 -77.3362      72 -77.1512      73 -77.6251      74 -77.6211      75 -77.1213
      76 -77.1179      77 -77.3359      78 -77.1461      79 -77.3396      80 -77.1472
      81 -77.6208      82 -77.6237      83 -77.1146      84 -77.1216      85 -77.3336
      86 -77.1507      87 -77.3201      88 -77.1506      89 -77.6221      90 -77.6226
      91 -77.1246      92 -77.1264      93 -77.3335      94 -77.1456      95 -77.3217
      96 -77.1515      97 -77.6253      98 -77.6200      99 -77.1253     100 -77.1285
     101 -77.3326     102 -77.1489     103 -77.3251     104 -77.1432     105 -77.6218
     106 -77.6227     107 -77.1183     108 -77.1308     109 -77.3262     110 -77.1521
     111 -77.3334     112 -77.1490     113 -77.6221     114 -77.6251     115 -77.1291
     116 -77.1183     117 -77.3203     118 -77.1435     119 -77.3326     120 -77.1510
     121 -77.6230     122 -77.6216     123 -77.1298     124 -77.1245     125 -77.3208
     126 -77.1501     127 -77.3339     128 -77.1451     129 -77.6196     130 -77.6220
     131 -77.1266     132 -77.1254     133 -77.3399     134 -77.1502     135 -77.3356
     136 -77.1464     137 -77.6238     138 -77.6248     139 -77.1181     140 -77.1145
     141 -77.3361     142 -77.1474     143 -77.3368     144 -77.1508     145 -77.6257
     146 -77.6207     147 -77.1214     148 -77.1186     149 -77.3359     150 -77.1456
     151 -77.3394     152 -77.1469     153 -77.6207     154 -77.6232     155 -77.1150
     156 -77.1219     157 -77.3337     158 -77.1508     159 -77.3204     160 -77.1506
     161 -77.6222     162 -77.6224     163 -77.1250     164 -77.1261     165 -77.3335
     166 -77.1456     167 -77.3215     168 -77.1518     169 -77.6252     170 -77.6200
     171 -77.1256     172 -77.1289     173 -77.3325     174 -77.1486     175 -77.3257
     176 -77.1434     177 -77.6222     178 -77.6227     179 -77.1185     180 -77.1312
     181 -90.1579     182 -90.1578     183 -90.1566     184 -90.1615     185 -90.1607
     186 -90.1595     187 -90.1557     188 -90.1516     189 -90.1519     190 -90.1520
     191 -90.1512     192 -90.1553     193 -90.1589     194 -90.1565     195 -90.1582
     196 -90.1608     197 -90.1610     198 -90.1576     199 -90.1576     200 -90.1578
     201 -90.1565     202 -90.1611     203 -90.1608     204 -90.1590     205 -90.1558
     206 -90.1514     207 -90.1517     208 -90.1519     209 -90.1512     210 -90.1550
     211 -90.1594     212 -90.1563     213 -90.1585     214 -90.1612     215 -90.1609
     216 -90.1576



 E-fermi :   0.8724     XC(G=0): -10.1035     alpha+bet : -9.0418

 Fermi energy:         0.8724056737

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.9321      1.00000
      2     -19.7989      1.00000
      3     -19.7967      1.00000
      4     -19.7751      1.00000
      5     -19.7711      1.00000
      6     -19.7182      1.00000
      7     -19.7182      1.00000
      8     -19.6654      1.00000
      9     -19.6637      1.00000
     10     -19.6612      1.00000
     11     -19.6606      1.00000
     12     -19.6588      1.00000
     13     -19.6587      1.00000
     14     -19.6503      1.00000
     15     -19.6503      1.00000
     16     -19.6497      1.00000
     17     -19.6497      1.00000
     18     -19.6175      1.00000
     19     -19.6173      1.00000
     20     -19.5857      1.00000
     21     -19.5856      1.00000
     22     -19.5842      1.00000
     23     -19.5841      1.00000
     24     -19.5570      1.00000
     25     -19.5569      1.00000
     26     -19.5552      1.00000
     27     -19.5550      1.00000
     28     -19.5234      1.00000
     29     -19.5197      1.00000
     30     -19.5147      1.00000
     31     -19.5111      1.00000
     32     -19.5041      1.00000
     33     -19.5026      1.00000
     34     -19.5007      1.00000
     35     -19.4986      1.00000
     36     -19.4650      1.00000
     37     -18.6684      1.00000
     38     -18.6672      1.00000
     39     -18.6365      1.00000
     40     -18.6352      1.00000
     41     -18.6338      1.00000
     42     -18.6321      1.00000
     43     -18.5976      1.00000
     44     -18.5601      1.00000
     45     -18.5600      1.00000
     46     -18.5577      1.00000
     47     -18.5576      1.00000
     48     -18.5556      1.00000
     49     -18.5556      1.00000
     50     -18.5544      1.00000
     51     -18.5543      1.00000
     52     -18.5445      1.00000
     53     -18.5443      1.00000
     54     -18.5417      1.00000
     55     -18.5415      1.00000
     56     -18.5345      1.00000
     57     -18.5324      1.00000
     58     -18.4733      1.00000
     59     -18.4731      1.00000
     60     -18.4685      1.00000
     61     -18.4662      1.00000
     62     -18.4646      1.00000
     63     -18.4638      1.00000
     64     -18.4633      1.00000
     65     -18.4630      1.00000
     66     -18.4494      1.00000
     67     -18.4493      1.00000
     68     -18.3856      1.00000
     69     -18.3824      1.00000
     70     -18.3715      1.00000
     71     -18.3704      1.00000
     72     -18.3514      1.00000
     73     -18.3502      1.00000
     74     -18.3500      1.00000
     75     -18.3065      1.00000
     76     -18.3064      1.00000
     77     -18.3058      1.00000
     78     -18.3057      1.00000
     79     -18.2938      1.00000
     80     -18.2915      1.00000
     81     -18.2904      1.00000
     82     -18.2888      1.00000
     83     -18.2811      1.00000
     84     -18.2768      1.00000
     85     -18.2755      1.00000
     86     -18.2748      1.00000
     87     -18.2743      1.00000
     88     -18.2549      1.00000
     89     -18.2549      1.00000
     90     -18.2378      1.00000
     91     -18.2366      1.00000
     92     -18.2366      1.00000
     93     -18.2365      1.00000
     94     -18.2349      1.00000
     95     -18.2346      1.00000
     96     -18.2299      1.00000
     97     -18.2288      1.00000
     98     -18.2279      1.00000
     99     -18.2278      1.00000
    100     -18.2269      1.00000
    101     -18.2268      1.00000
    102     -18.2248      1.00000
    103     -18.2247      1.00000
    104     -18.2239      1.00000
    105     -18.2238      1.00000
    106     -18.2074      1.00000
    107     -18.2073      1.00000
    108     -18.2068      1.00000
    109     -18.2067      1.00000
    110     -18.2018      1.00000
    111     -18.1995      1.00000
    112     -18.1930      1.00000
    113     -18.1930      1.00000
    114     -18.1892      1.00000
    115     -18.1813      1.00000
    116     -18.1796      1.00000
    117     -18.1787      1.00000
    118     -18.1772      1.00000
    119     -18.1756      1.00000
    120     -18.1754      1.00000
    121     -18.1587      1.00000
    122     -18.1519      1.00000
    123     -18.1506      1.00000
    124     -18.1497      1.00000
    125     -18.1476      1.00000
    126     -18.1475      1.00000
    127     -18.1468      1.00000
    128     -18.1415      1.00000
    129     -18.1399      1.00000
    130     -18.1398      1.00000
    131     -18.1398      1.00000
    132     -18.1385      1.00000
    133     -18.1385      1.00000
    134     -18.1146      1.00000
    135     -18.1145      1.00000
    136     -18.1123      1.00000
    137     -18.1122      1.00000
    138     -18.1105      1.00000
    139     -18.1104      1.00000
    140     -18.1068      1.00000
    141     -18.1068      1.00000
    142     -18.0932      1.00000
    143     -18.0917      1.00000
    144     -18.0616      1.00000
    145      -7.0974      1.00000
    146      -7.0972      1.00000
    147      -7.0909      1.00000
    148      -7.0907      1.00000
    149      -7.0901      1.00000
    150      -7.0893      1.00000
    151      -7.0830      1.00000
    152      -7.0825      1.00000
    153      -7.0821      1.00000
    154      -7.0819      1.00000
    155      -7.0518      1.00000
    156      -7.0516      1.00000
    157      -7.0491      1.00000
    158      -7.0474      1.00000
    159      -7.0433      1.00000
    160      -7.0426      1.00000
    161      -7.0418      1.00000
    162      -7.0411      1.00000
    163      -7.0103      1.00000
    164      -6.9968      1.00000
    165      -6.9953      1.00000
    166      -6.9896      1.00000
    167      -6.9895      1.00000
    168      -6.9806      1.00000
    169      -6.9804      1.00000
    170      -6.9772      1.00000
    171      -6.9770      1.00000
    172      -6.9232      1.00000
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    174      -6.9163      1.00000
    175      -6.9161      1.00000
    176      -6.9149      1.00000
    177      -6.9058      1.00000
    178      -6.8973      1.00000
    179      -6.8828      1.00000
    180      -6.8828      1.00000
    181      -5.8907      1.00000
    182      -5.8907      1.00000
    183      -5.8903      1.00000
    184      -5.8902      1.00000
    185      -5.8422      1.00000
    186      -5.8420      1.00000
    187      -5.8415      1.00000
    188      -5.8401      1.00000
    189      -5.8400      1.00000
    190      -5.8394      1.00000
    191      -5.8187      1.00000
    192      -5.8139      1.00000
    193      -5.7822      1.00000
    194      -5.7808      1.00000
    195      -5.7740      1.00000
    196      -5.7738      1.00000
    197      -5.7732      1.00000
    198      -5.7731      1.00000
    199      -5.7711      1.00000
    200      -5.7685      1.00000
    201      -5.7267      1.00000
    202      -5.7101      1.00000
    203      -5.7100      1.00000
    204      -5.7041      1.00000
    205      -5.7039      1.00000
    206      -5.7038      1.00000
    207      -5.7023      1.00000
    208      -5.7012      1.00000
    209      -5.7001      1.00000
    210      -5.6956      1.00000
    211      -5.6943      1.00000
    212      -5.6838      1.00000
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    214      -5.6600      1.00000
    215      -5.6505      1.00000
    216      -5.6483      1.00000
    217      -5.6479      1.00000
    218      -5.6446      1.00000
    219      -5.6326      1.00000
    220      -5.6324      1.00000
    221      -5.6303      1.00000
    222      -5.6301      1.00000
    223      -5.6268      1.00000
    224      -5.6268      1.00000
    225      -5.6086      1.00000
    226      -5.6063      1.00000
    227      -5.5843      1.00000
    228      -5.5714      1.00000
    229      -5.5712      1.00000
    230      -5.5624      1.00000
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    232      -5.5590      1.00000
    233      -5.5584      1.00000
    234      -5.4966      1.00000
    235      -5.4960      1.00000
    236      -5.4905      1.00000
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    238      -5.4867      1.00000
    239      -5.4866      1.00000
    240      -5.4772      1.00000
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    244      -5.4531      1.00000
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    246      -5.4529      1.00000
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    250      -5.4201      1.00000
    251      -5.4194      1.00000
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    253      -5.3504      1.00000
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    255      -5.3132      1.00000
    256      -5.3132      1.00000
    257      -5.3003      1.00000
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    259      -5.2796      1.00000
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    263      -5.2745      1.00000
    264      -5.2450      1.00000
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    269      -5.2246      1.00000
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    271      -5.2084      1.00000
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    274      -5.1846      1.00000
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    276      -5.1825      1.00000
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    282      -5.1332      1.00000
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    287      -4.9781      1.00000
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    289      -4.7642      1.00000
    290      -4.7629      1.00000
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    895      12.0825      0.00000
    896      12.1248      0.00000
 Fermi energy:         0.8724056737

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7247      1.00000
      2     -19.5897      1.00000
      3     -19.5863      1.00000
      4     -19.5659      1.00000
      5     -19.5622      1.00000
      6     -19.5052      1.00000
      7     -19.5051      1.00000
      8     -19.4538      1.00000
      9     -19.4509      1.00000
     10     -19.4499      1.00000
     11     -19.4494      1.00000
     12     -19.4493      1.00000
     13     -19.4480      1.00000
     14     -19.4327      1.00000
     15     -19.4327      1.00000
     16     -19.4308      1.00000
     17     -19.4308      1.00000
     18     -19.4033      1.00000
     19     -19.4032      1.00000
     20     -19.3708      1.00000
     21     -19.3707      1.00000
     22     -19.3690      1.00000
     23     -19.3689      1.00000
     24     -19.3384      1.00000
     25     -19.3382      1.00000
     26     -19.3361      1.00000
     27     -19.3361      1.00000
     28     -19.3076      1.00000
     29     -19.3040      1.00000
     30     -19.2799      1.00000
     31     -19.2789      1.00000
     32     -19.2786      1.00000
     33     -19.2777      1.00000
     34     -19.2751      1.00000
     35     -19.2747      1.00000
     36     -19.2411      1.00000
     37     -18.5220      1.00000
     38     -18.5211      1.00000
     39     -18.4650      1.00000
     40     -18.4635      1.00000
     41     -18.4624      1.00000
     42     -18.4609      1.00000
     43     -18.4179      1.00000
     44     -18.3814      1.00000
     45     -18.3813      1.00000
     46     -18.3789      1.00000
     47     -18.3788      1.00000
     48     -18.3706      1.00000
     49     -18.3704      1.00000
     50     -18.3681      1.00000
     51     -18.3680      1.00000
     52     -18.3555      1.00000
     53     -18.3554      1.00000
     54     -18.3547      1.00000
     55     -18.3546      1.00000
     56     -18.3372      1.00000
     57     -18.3351      1.00000
     58     -18.2703      1.00000
     59     -18.2702      1.00000
     60     -18.2691      1.00000
     61     -18.2684      1.00000
     62     -18.2683      1.00000
     63     -18.2670      1.00000
     64     -18.2652      1.00000
     65     -18.2651      1.00000
     66     -18.2650      1.00000
     67     -18.2648      1.00000
     68     -18.2019      1.00000
     69     -18.1990      1.00000
     70     -18.1793      1.00000
     71     -18.1787      1.00000
     72     -18.1766      1.00000
     73     -18.0934      1.00000
     74     -18.0933      1.00000
     75     -18.0445      1.00000
     76     -18.0443      1.00000
     77     -18.0428      1.00000
     78     -18.0427      1.00000
     79     -18.0264      1.00000
     80     -18.0253      1.00000
     81     -18.0249      1.00000
     82     -18.0239      1.00000
     83     -18.0157      1.00000
     84     -18.0156      1.00000
     85     -18.0145      1.00000
     86     -18.0132      1.00000
     87     -18.0095      1.00000
     88     -17.9753      1.00000
     89     -17.9753      1.00000
     90     -17.9580      1.00000
     91     -17.9576      1.00000
     92     -17.9575      1.00000
     93     -17.9566      1.00000
     94     -17.9532      1.00000
     95     -17.9532      1.00000
     96     -17.9526      1.00000
     97     -17.9525      1.00000
     98     -17.9495      1.00000
     99     -17.9494      1.00000
    100     -17.9475      1.00000
    101     -17.9466      1.00000
    102     -17.9391      1.00000
    103     -17.9389      1.00000
    104     -17.9353      1.00000
    105     -17.9351      1.00000
    106     -17.9211      1.00000
    107     -17.9210      1.00000
    108     -17.9199      1.00000
    109     -17.9197      1.00000
    110     -17.9026      1.00000
    111     -17.9014      1.00000
    112     -17.8989      1.00000
    113     -17.8973      1.00000
    114     -17.8898      1.00000
    115     -17.8897      1.00000
    116     -17.8878      1.00000
    117     -17.8796      1.00000
    118     -17.8773      1.00000
    119     -17.8767      1.00000
    120     -17.8751      1.00000
    121     -17.8715      1.00000
    122     -17.8458      1.00000
    123     -17.8429      1.00000
    124     -17.8420      1.00000
    125     -17.8398      1.00000
    126     -17.8397      1.00000
    127     -17.8387      1.00000
    128     -17.8331      1.00000
    129     -17.8313      1.00000
    130     -17.8283      1.00000
    131     -17.8283      1.00000
    132     -17.8267      1.00000
    133     -17.8266      1.00000
    134     -17.8018      1.00000
    135     -17.8017      1.00000
    136     -17.8002      1.00000
    137     -17.8001      1.00000
    138     -17.7978      1.00000
    139     -17.7978      1.00000
    140     -17.7948      1.00000
    141     -17.7948      1.00000
    142     -17.7748      1.00000
    143     -17.7726      1.00000
    144     -17.7412      1.00000
    145      -6.5656      1.00000
    146      -6.5642      1.00000
    147      -6.5544      1.00000
    148      -6.4592      1.00000
    149      -6.4590      1.00000
    150      -6.4394      1.00000
    151      -6.4393      1.00000
    152      -6.4387      1.00000
    153      -6.4386      1.00000
    154      -6.4306      1.00000
    155      -6.4290      1.00000
    156      -6.4260      1.00000
    157      -6.4258      1.00000
    158      -6.4030      1.00000
    159      -6.3945      1.00000
    160      -6.3796      1.00000
    161      -6.3795      1.00000
    162      -6.3776      1.00000
    163      -6.3771      1.00000
    164      -6.3754      1.00000
    165      -6.3744      1.00000
    166      -6.3698      1.00000
    167      -6.3696      1.00000
    168      -6.3637      1.00000
    169      -6.3636      1.00000
    170      -6.3431      1.00000
    171      -6.3402      1.00000
    172      -6.3400      1.00000
    173      -6.3347      1.00000
    174      -6.3345      1.00000
    175      -6.3122      1.00000
    176      -6.3109      1.00000
    177      -6.2918      1.00000
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    775       9.0839      0.00000
    776       9.4244      0.00000
    777       9.4245      0.00000
    778       9.4328      0.00000
    779       9.4329      0.00000
    780       9.5922      0.00000
    781       9.5924      0.00000
    782       9.6080      0.00000
    783       9.6081      0.00000
    784       9.8117      0.00000
    785       9.8237      0.00000
    786       9.8761      0.00000
    787       9.8783      0.00000
    788      10.1030      0.00000
    789      10.1048      0.00000
    790      10.1073      0.00000
    791      10.1095      0.00000
    792      10.3829      0.00000
    793      10.3833      0.00000
    794      10.3848      0.00000
    795      10.3851      0.00000
    796      10.7389      0.00000
    797      10.7390      0.00000
    798      10.7446      0.00000
    799      10.7448      0.00000
    800      10.7830      0.00000
    801      10.7872      0.00000
    802      10.7949      0.00000
    803      10.8276      0.00000
    804      10.8277      0.00000
    805      10.8391      0.00000
    806      10.8406      0.00000
    807      10.8408      0.00000
    808      10.8420      0.00000
    809      10.8461      0.00000
    810      10.8488      0.00000
    811      10.9158      0.00000
    812      10.9164      0.00000
    813      10.9307      0.00000
    814      10.9308      0.00000
    815      10.9320      0.00000
    816      10.9322      0.00000
    817      10.9996      0.00000
    818      11.0029      0.00000
    819      11.0084      0.00000
    820      11.0112      0.00000
    821      11.0206      0.00000
    822      11.0208      0.00000
    823      11.0324      0.00000
    824      11.0325      0.00000
    825      11.0332      0.00000
    826      11.0335      0.00000
    827      11.0811      0.00000
    828      11.0822      0.00000
    829      11.0864      0.00000
    830      11.0879      0.00000
    831      11.0992      0.00000
    832      11.1000      0.00000
    833      11.1191      0.00000
    834      11.1192      0.00000
    835      11.1955      0.00000
    836      11.2367      0.00000
    837      11.3257      0.00000
    838      11.3261      0.00000
    839      11.3270      0.00000
    840      11.3270      0.00000
    841      11.3298      0.00000
    842      11.3299      0.00000
    843      11.3359      0.00000
    844      11.3359      0.00000
    845      11.3434      0.00000
    846      11.3437      0.00000
    847      11.3468      0.00000
    848      11.3643      0.00000
    849      11.3997      0.00000
    850      11.4017      0.00000
    851      11.4019      0.00000
    852      11.4044      0.00000
    853      11.4088      0.00000
    854      11.4564      0.00000
    855      11.4565      0.00000
    856      11.4751      0.00000
    857      11.4751      0.00000
    858      11.4822      0.00000
    859      11.4841      0.00000
    860      11.5236      0.00000
    861      11.5238      0.00000
    862      11.5356      0.00000
    863      11.5357      0.00000
    864      11.5379      0.00000
    865      11.5381      0.00000
    866      11.5556      0.00000
    867      11.5580      0.00000
    868      11.5740      0.00000
    869      11.5765      0.00000
    870      11.6391      0.00000
    871      11.6411      0.00000
    872      11.6768      0.00000
    873      11.6818      0.00000
    874      11.7503      0.00000
    875      11.7541      0.00000
    876      11.8545      0.00000
    877      11.8666      0.00000
    878      11.8957      0.00000
    879      11.8965      0.00000
    880      11.9028      0.00000
    881      11.9035      0.00000
    882      12.0046      0.00000
    883      12.0845      0.00000
    884      12.0906      0.00000
    885      12.1592      0.00000
    886      12.1602      0.00000
    887      12.1915      0.00000
    888      12.2139      0.00000
    889      12.2146      0.00000
    890      12.3214      0.00000
    891      12.3451      0.00000
    892      12.4013      0.00000
    893      12.4064      0.00000
    894      12.4364      0.00000
    895      12.4487      0.00000
    896      12.4908      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.744  -0.066  -0.086  -0.047  -0.104 -11.134  -0.063  -0.083
 -0.066 -11.027   0.089  -0.151  -0.005  -0.063 -11.407   0.086
 -0.086   0.089 -10.683   0.041   0.101  -0.083   0.086 -11.074
 -0.047  -0.151   0.041 -10.888   0.062  -0.045  -0.147   0.039
 -0.104  -0.005   0.101   0.062 -10.865  -0.101  -0.005   0.098
-11.134  -0.063  -0.083  -0.045  -0.101 -11.485  -0.061  -0.079
 -0.063 -11.407   0.086  -0.147  -0.005  -0.061 -11.749   0.083
 -0.083   0.086 -11.074   0.039   0.098  -0.079   0.083 -11.427
 -0.045  -0.147   0.039 -11.273   0.060  -0.043  -0.143   0.038
 -0.101  -0.005   0.098   0.060 -11.249  -0.097  -0.006   0.095
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.003   0.009   0.006   0.010   0.003  -0.004   0.010   0.006
  0.027  -0.022   0.011   0.011   0.039   0.027  -0.022   0.011
  0.011   0.021   0.052  -0.008  -0.003   0.010   0.020   0.052
  0.039   0.011  -0.015  -0.028  -0.008   0.040   0.010  -0.016
  0.030  -0.030   0.016   0.015   0.051   0.031  -0.030   0.016
  0.015   0.025   0.065  -0.011  -0.004   0.015   0.025   0.065
  0.049   0.015  -0.017  -0.038  -0.013   0.049   0.015  -0.017
 pseudopotential strength for first ion, spin component:           2
 -7.822   0.074   0.271   0.113   0.052  -8.315   0.072   0.262
  0.074  -7.646  -0.071  -0.016   0.002   0.072  -8.144  -0.069
  0.271  -0.071  -7.954   0.008  -0.151   0.262  -0.069  -8.443
  0.113  -0.016   0.008  -7.706  -0.089   0.110  -0.015   0.008
  0.052   0.002  -0.151  -0.089  -7.699   0.051   0.002  -0.146
 -8.315   0.072   0.262   0.110   0.051  -8.766   0.070   0.253
  0.072  -8.144  -0.069  -0.015   0.002   0.070  -8.600  -0.067
  0.262  -0.069  -8.443   0.008  -0.146   0.253  -0.067  -8.891
  0.110  -0.015   0.008  -8.203  -0.086   0.107  -0.014   0.008
  0.051   0.002  -0.146  -0.086  -8.195   0.049   0.002  -0.141
  0.065  -0.014   0.011   0.007  -0.040   0.065  -0.014   0.010
  0.127  -0.027   0.020   0.013  -0.080   0.126  -0.026   0.020
 -0.011   0.033  -0.018  -0.008  -0.049  -0.009   0.030  -0.017
 -0.008  -0.003  -0.033   0.032   0.003  -0.008  -0.002  -0.029
 -0.021  -0.008   0.010   0.038   0.027  -0.018  -0.008   0.008
 -0.018   0.042  -0.024  -0.010  -0.065  -0.016   0.039  -0.022
 -0.010  -0.004  -0.045   0.042   0.003  -0.009  -0.002  -0.041
 -0.028  -0.010   0.015   0.049   0.034  -0.024  -0.009   0.013
 total augmentation occupancy for first ion, spin component:           1
 10.429   0.118   2.529  -1.697   1.959  -8.945   0.073  -1.707   2.016  -1.533  -0.582   0.102  -0.733  -0.215  -1.023   0.110
  0.118  10.828  -0.074  -0.327  -2.717   0.072  -8.642  -0.195   0.399   2.756  -0.122  -0.002   0.812  -0.420  -0.109  -0.116
  2.529  -0.074   9.439  -1.750  -1.350  -1.704  -0.194  -8.441   1.530   0.824   0.013  -0.032  -0.162  -1.309   0.032   0.025
 -1.697  -0.327  -1.750  10.646   0.781   2.014   0.395   1.530  -8.554  -0.977  -0.236   0.027  -0.003   0.530   0.812  -0.003
  1.959  -2.717  -1.350   0.781  11.533  -1.534   2.754   0.832  -0.976  -9.649   0.512  -0.033  -1.147   0.171   0.226   0.170
 -8.945   0.072  -1.704   2.014  -1.534   8.704  -0.256   0.977  -2.333   1.192   0.604  -0.115   0.765   0.194   1.134  -0.114
  0.073  -8.642  -0.194   0.395   2.754  -0.256   7.758   0.445  -0.480  -2.819   0.135  -0.007  -0.852   0.456   0.108   0.134
 -1.707  -0.195  -8.441   1.530   0.832   0.977   0.445   8.623  -1.379  -0.343  -0.023   0.030   0.178   1.424  -0.135  -0.030
  2.016   0.399   1.530  -8.554  -0.976  -2.333  -0.480  -1.379   7.761   1.189   0.260  -0.042   0.010  -0.565  -0.876  -0.001
 -1.533   2.756   0.824  -0.977  -9.649   1.192  -2.819  -0.343   1.189   9.042  -0.587   0.064   1.202  -0.154  -0.293  -0.193
 -0.582  -0.122   0.013  -0.236   0.512   0.604   0.135  -0.023   0.260  -0.587   3.353  -0.632   0.110   0.012  -0.011  -0.020
  0.102  -0.002  -0.032   0.027  -0.033  -0.115  -0.007   0.030  -0.042   0.064  -0.632   0.147  -0.024   0.001   0.002   0.005
 -0.733   0.812  -0.162  -0.003  -1.147   0.765  -0.852   0.178   0.010   1.202   0.110  -0.024   0.607   0.009   0.048  -0.101
 -0.215  -0.420  -1.309   0.530   0.171   0.194   0.456   1.424  -0.565  -0.154   0.012   0.001   0.009   0.526   0.043  -0.002
 -1.023  -0.109   0.032   0.812   0.226   1.134   0.108  -0.135  -0.876  -0.293  -0.011   0.002   0.048   0.043   0.458  -0.007
  0.110  -0.116   0.025  -0.003   0.170  -0.114   0.134  -0.030  -0.001  -0.193  -0.020   0.005  -0.101  -0.002  -0.007   0.020
  0.011   0.066   0.217  -0.064  -0.015  -0.013  -0.075  -0.247   0.078   0.015   0.001  -0.000  -0.002  -0.090  -0.007   0.001
  0.179   0.001  -0.038  -0.123  -0.038  -0.205  -0.006   0.045   0.146   0.054   0.006  -0.001  -0.008  -0.007  -0.081   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.006   0.457   3.146  -0.241   2.140  -4.557  -0.324  -2.448   0.272  -1.727   0.012  -0.022  -0.283  -0.204  -0.169   0.025
  0.457   8.926  -0.659  -0.064  -1.402  -0.326  -6.013   0.493   0.080   1.183  -0.059  -0.019   0.280  -0.121  -0.113  -0.008
  3.146  -0.659   5.416  -1.593  -1.729  -2.446   0.485  -3.325   1.324   1.300  -0.049  -0.016  -0.094  -0.321  -0.167   0.009
 -0.241  -0.064  -1.593   8.547   0.188   0.282   0.079   1.320  -5.728  -0.231  -0.039  -0.017  -0.007   0.262   0.229  -0.005
  2.140  -1.402  -1.729   0.188   8.620  -1.735   1.183   1.311  -0.227  -5.827   0.081   0.063  -0.427   0.127  -0.005   0.022
 -4.557  -0.326  -2.446   0.282  -1.735   2.815   0.242   1.934  -0.235   1.378  -0.020   0.019   0.199   0.155   0.094  -0.016
 -0.324  -6.013   0.485   0.079   1.183   0.242   3.944  -0.381  -0.078  -0.956   0.044   0.015  -0.200   0.079   0.083   0.006
 -2.448   0.493  -3.325   1.320   1.311   1.934  -0.381   1.843  -1.063  -1.023   0.036   0.011   0.067   0.207   0.153  -0.009
  0.272   0.080   1.324  -5.728  -0.227  -0.235  -0.078  -1.063   3.743   0.197   0.019   0.012   0.004  -0.188  -0.155   0.003
 -1.727   1.183   1.300  -0.231  -5.827   1.378  -0.956  -1.023   0.197   3.833  -0.044  -0.047   0.307  -0.098   0.016  -0.018
  0.012  -0.059  -0.049  -0.039   0.081  -0.020   0.044   0.036   0.019  -0.044  -0.112   0.063  -0.015   0.002  -0.000   0.004
 -0.022  -0.019  -0.016  -0.017   0.063   0.019   0.015   0.011   0.012  -0.047   0.063  -0.014   0.003   0.002   0.001  -0.001
 -0.283   0.280  -0.094  -0.007  -0.427   0.199  -0.200   0.067   0.004   0.307  -0.015   0.003   0.048   0.001   0.001  -0.003
 -0.204  -0.121  -0.321   0.262   0.127   0.155   0.079   0.207  -0.188  -0.098   0.002   0.002   0.001   0.038   0.018  -0.001
 -0.169  -0.113  -0.167   0.229  -0.005   0.094   0.083   0.153  -0.155   0.016  -0.000   0.001   0.001   0.018   0.017   0.000
  0.025  -0.008   0.009  -0.005   0.022  -0.016   0.006  -0.009   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.004   0.013  -0.005  -0.007  -0.008  -0.001  -0.006   0.004   0.005   0.001  -0.000  -0.001  -0.001  -0.001   0.000
  0.003   0.002   0.002  -0.001   0.015   0.002  -0.002  -0.003   0.000  -0.010   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.506   0.801   6.024   7.332
    2        0.505   0.799   6.021   7.325
    3        0.506   0.800   6.023   7.328
    4        0.506   0.800   6.023   7.329
    5        0.505   0.799   6.023   7.327
    6        0.505   0.799   6.022   7.327
    7        0.505   0.798   6.021   7.324
    8        0.504   0.797   6.020   7.320
    9        0.505   0.798   6.021   7.324
   10        0.505   0.798   6.021   7.324
   11        0.504   0.797   6.020   7.320
   12        0.505   0.798   6.021   7.323
   13        0.506   0.800   6.023   7.329
   14        0.505   0.800   6.023   7.328
   15        0.505   0.799   6.022   7.327
   16        0.506   0.801   6.024   7.331
   17        0.505   0.799   6.022   7.325
   18        0.506   0.800   6.023   7.328
   19        0.506   0.801   6.024   7.332
   20        0.505   0.799   6.021   7.325
   21        0.506   0.800   6.023   7.328
   22        0.506   0.800   6.023   7.329
   23        0.505   0.799   6.023   7.327
   24        0.505   0.799   6.022   7.327
   25        0.505   0.798   6.021   7.324
   26        0.504   0.797   6.020   7.320
   27        0.505   0.798   6.021   7.323
   28        0.505   0.798   6.021   7.324
   29        0.504   0.796   6.020   7.320
   30        0.505   0.798   6.021   7.324
   31        0.506   0.800   6.023   7.329
   32        0.505   0.799   6.023   7.328
   33        0.505   0.799   6.022   7.327
   34        0.506   0.801   6.024   7.332
   35        0.505   0.799   6.021   7.325
   36        0.506   0.800   6.023   7.328
   37        1.601   3.552   0.000   5.153
   38        1.601   3.551   0.000   5.152
   39        1.601   3.553   0.000   5.154
   40        1.601   3.551   0.000   5.152
   41        1.602   3.555   0.000   5.157
   42        1.602   3.556   0.000   5.158
   43        1.599   3.566   0.000   5.165
   44        1.599   3.567   0.000   5.166
   45        1.601   3.552   0.000   5.153
   46        1.601   3.550   0.000   5.151
   47        1.601   3.553   0.000   5.153
   48        1.601   3.551   0.000   5.152
   49        1.602   3.556   0.000   5.158
   50        1.602   3.556   0.000   5.158
   51        1.599   3.567   0.000   5.166
   52        1.599   3.566   0.000   5.166
   53        1.601   3.552   0.000   5.153
   54        1.601   3.551   0.000   5.152
   55        1.601   3.553   0.000   5.153
   56        1.601   3.550   0.000   5.151
   57        1.602   3.555   0.000   5.157
   58        1.602   3.556   0.000   5.158
   59        1.599   3.567   0.000   5.166
   60        1.599   3.567   0.000   5.167
   61        1.601   3.552   0.000   5.153
   62        1.601   3.551   0.000   5.152
   63        1.601   3.553   0.000   5.154
   64        1.600   3.551   0.000   5.152
   65        1.602   3.554   0.000   5.156
   66        1.602   3.554   0.000   5.157
   67        1.599   3.567   0.000   5.166
   68        1.599   3.567   0.000   5.166
   69        1.601   3.553   0.000   5.154
   70        1.600   3.552   0.000   5.152
   71        1.601   3.553   0.000   5.154
   72        1.601   3.551   0.000   5.152
   73        1.602   3.554   0.000   5.157
   74        1.602   3.553   0.000   5.155
   75        1.599   3.567   0.000   5.166
   76        1.599   3.567   0.000   5.166
   77        1.601   3.553   0.000   5.154
   78        1.600   3.551   0.000   5.152
   79        1.601   3.552   0.000   5.153
   80        1.600   3.552   0.000   5.152
   81        1.602   3.553   0.000   5.155
   82        1.602   3.554   0.000   5.156
   83        1.599   3.567   0.000   5.166
   84        1.599   3.567   0.000   5.166
   85        1.601   3.553   0.000   5.154
   86        1.601   3.551   0.000   5.151
   87        1.601   3.552   0.000   5.153
   88        1.601   3.551   0.000   5.152
   89        1.602   3.556   0.000   5.158
   90        1.602   3.556   0.000   5.158
   91        1.599   3.566   0.000   5.166
   92        1.599   3.567   0.000   5.166
   93        1.601   3.553   0.000   5.154
   94        1.601   3.550   0.000   5.151
   95        1.601   3.552   0.000   5.153
   96        1.601   3.551   0.000   5.151
   97        1.602   3.556   0.000   5.158
   98        1.602   3.555   0.000   5.157
   99        1.599   3.567   0.000   5.167
  100        1.599   3.566   0.000   5.165
  101        1.601   3.553   0.000   5.153
  102        1.601   3.551   0.000   5.152
  103        1.601   3.552   0.000   5.153
  104        1.601   3.550   0.000   5.151
  105        1.602   3.556   0.000   5.158
  106        1.602   3.555   0.000   5.157
  107        1.599   3.567   0.000   5.166
  108        1.599   3.567   0.000   5.166
  109        1.601   3.552   0.000   5.153
  110        1.601   3.551   0.000   5.152
  111        1.601   3.553   0.000   5.154
  112        1.601   3.551   0.000   5.152
  113        1.602   3.555   0.000   5.157
  114        1.602   3.556   0.000   5.158
  115        1.599   3.566   0.000   5.165
  116        1.599   3.567   0.000   5.166
  117        1.601   3.552   0.000   5.153
  118        1.601   3.550   0.000   5.151
  119        1.601   3.553   0.000   5.153
  120        1.601   3.551   0.000   5.152
  121        1.602   3.556   0.000   5.158
  122        1.602   3.556   0.000   5.158
  123        1.599   3.567   0.000   5.166
  124        1.599   3.566   0.000   5.166
  125        1.601   3.552   0.000   5.153
  126        1.601   3.551   0.000   5.152
  127        1.601   3.553   0.000   5.154
  128        1.601   3.550   0.000   5.151
  129        1.602   3.555   0.000   5.157
  130        1.602   3.556   0.000   5.158
  131        1.599   3.567   0.000   5.166
  132        1.599   3.567   0.000   5.167
  133        1.601   3.552   0.000   5.153
  134        1.601   3.551   0.000   5.152
  135        1.601   3.553   0.000   5.154
  136        1.600   3.551   0.000   5.152
  137        1.602   3.554   0.000   5.156
  138        1.602   3.554   0.000   5.156
  139        1.599   3.567   0.000   5.166
  140        1.599   3.567   0.000   5.166
  141        1.601   3.553   0.000   5.154
  142        1.600   3.552   0.000   5.152
  143        1.601   3.553   0.000   5.154
  144        1.601   3.551   0.000   5.152
  145        1.602   3.554   0.000   5.157
  146        1.602   3.553   0.000   5.155
  147        1.599   3.567   0.000   5.166
  148        1.599   3.567   0.000   5.166
  149        1.601   3.553   0.000   5.154
  150        1.600   3.551   0.000   5.152
  151        1.601   3.552   0.000   5.153
  152        1.600   3.552   0.000   5.152
  153        1.602   3.553   0.000   5.155
  154        1.602   3.554   0.000   5.156
  155        1.599   3.567   0.000   5.166
  156        1.599   3.567   0.000   5.166
  157        1.601   3.553   0.000   5.154
  158        1.601   3.551   0.000   5.152
  159        1.601   3.552   0.000   5.153
  160        1.601   3.551   0.000   5.152
  161        1.602   3.556   0.000   5.158
  162        1.602   3.556   0.000   5.158
  163        1.599   3.566   0.000   5.166
  164        1.599   3.567   0.000   5.166
  165        1.601   3.553   0.000   5.154
  166        1.601   3.550   0.000   5.151
  167        1.601   3.552   0.000   5.153
  168        1.601   3.551   0.000   5.151
  169        1.602   3.556   0.000   5.159
  170        1.602   3.555   0.000   5.157
  171        1.599   3.567   0.000   5.167
  172        1.599   3.566   0.000   5.165
  173        1.601   3.553   0.000   5.153
  174        1.601   3.551   0.000   5.152
  175        1.601   3.552   0.000   5.153
  176        1.601   3.550   0.000   5.151
  177        1.602   3.556   0.000   5.158
  178        1.602   3.555   0.000   5.157
  179        1.599   3.567   0.000   5.166
  180        1.599   3.567   0.000   5.166
  181        0.659   1.025   0.000   1.684
  182        0.659   1.025   0.000   1.684
  183        0.659   1.025   0.000   1.684
  184        0.659   1.024   0.000   1.682
  185        0.659   1.023   0.000   1.682
  186        0.659   1.025   0.000   1.684
  187        0.659   1.025   0.000   1.684
  188        0.659   1.025   0.000   1.685
  189        0.659   1.025   0.000   1.685
  190        0.659   1.025   0.000   1.684
  191        0.659   1.025   0.000   1.684
  192        0.659   1.025   0.000   1.684
  193        0.659   1.025   0.000   1.684
  194        0.659   1.025   0.000   1.684
  195        0.659   1.025   0.000   1.684
  196        0.659   1.023   0.000   1.682
  197        0.659   1.024   0.000   1.683
  198        0.659   1.025   0.000   1.684
  199        0.659   1.025   0.000   1.684
  200        0.659   1.025   0.000   1.684
  201        0.659   1.025   0.000   1.684
  202        0.659   1.024   0.000   1.683
  203        0.659   1.023   0.000   1.682
  204        0.659   1.025   0.000   1.684
  205        0.659   1.025   0.000   1.684
  206        0.659   1.025   0.000   1.685
  207        0.659   1.025   0.000   1.685
  208        0.659   1.025   0.000   1.684
  209        0.659   1.025   0.000   1.685
  210        0.659   1.025   0.000   1.684
  211        0.659   1.025   0.000   1.684
  212        0.659   1.025   0.000   1.684
  213        0.659   1.025   0.000   1.684
  214        0.659   1.023   0.000   1.682
  215        0.659   1.024   0.000   1.683
  216        0.659   1.025   0.000   1.684
--------------------------------------------------
tot        272.428 577.752 216.7951066.975



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.019   0.072   3.267   3.358
    2        0.019   0.072   3.277   3.368
    3        0.019   0.072   3.271   3.362
    4        0.019   0.072   3.271   3.362
    5        0.019   0.072   3.273   3.365
    6        0.019   0.072   3.276   3.367
    7        0.019   0.072   3.279   3.370
    8        0.019   0.072   3.284   3.375
    9        0.019   0.072   3.280   3.371
   10        0.019   0.072   3.278   3.370
   11        0.019   0.072   3.284   3.375
   12        0.019   0.072   3.280   3.371
   13        0.019   0.072   3.271   3.363
   14        0.019   0.072   3.273   3.364
   15        0.019   0.072   3.275   3.367
   16        0.019   0.072   3.268   3.359
   17        0.019   0.072   3.277   3.368
   18        0.019   0.072   3.271   3.362
   19        0.019   0.072   3.267   3.358
   20        0.019   0.072   3.277   3.368
   21        0.019   0.072   3.271   3.362
   22        0.019   0.072   3.271   3.363
   23        0.019   0.072   3.273   3.365
   24        0.019   0.072   3.276   3.367
   25        0.019   0.072   3.279   3.370
   26        0.019   0.072   3.284   3.375
   27        0.019   0.072   3.280   3.371
   28        0.019   0.072   3.279   3.370
   29        0.019   0.072   3.284   3.376
   30        0.019   0.072   3.279   3.371
   31        0.019   0.072   3.271   3.363
   32        0.019   0.072   3.273   3.364
   33        0.019   0.072   3.275   3.367
   34        0.019   0.072   3.267   3.359
   35        0.019   0.072   3.277   3.368
   36        0.019   0.072   3.271   3.362
   37        0.006   0.100   0.000   0.106
   38        0.007   0.113   0.000   0.120
   39        0.006   0.099   0.000   0.106
   40        0.007   0.110   0.000   0.117
   41        0.009   0.036   0.000   0.044
   42        0.009   0.036   0.000   0.045
   43        0.012   0.120   0.000   0.132
   44        0.012   0.122   0.000   0.134
   45        0.006   0.100   0.000   0.107
   46        0.007   0.112   0.000   0.120
   47        0.006   0.099   0.000   0.105
   48        0.007   0.111   0.000   0.118
   49        0.009   0.037   0.000   0.045
   50        0.009   0.036   0.000   0.044
   51        0.012   0.120   0.000   0.132
   52        0.012   0.121   0.000   0.133
   53        0.007   0.100   0.000   0.106
   54        0.007   0.112   0.000   0.119
   55        0.006   0.099   0.000   0.106
   56        0.007   0.111   0.000   0.118
   57        0.009   0.036   0.000   0.045
   58        0.009   0.035   0.000   0.044
   59        0.012   0.121   0.000   0.133
   60        0.012   0.121   0.000   0.133
   61        0.006   0.097   0.000   0.103
   62        0.007   0.110   0.000   0.117
   63        0.006   0.098   0.000   0.104
   64        0.007   0.109   0.000   0.117
   65        0.009   0.034   0.000   0.042
   66        0.009   0.034   0.000   0.043
   67        0.012   0.121   0.000   0.133
   68        0.012   0.122   0.000   0.134
   69        0.006   0.097   0.000   0.104
   70        0.007   0.111   0.000   0.118
   71        0.007   0.096   0.000   0.103
   72        0.007   0.110   0.000   0.117
   73        0.009   0.034   0.000   0.043
   74        0.009   0.034   0.000   0.043
   75        0.012   0.121   0.000   0.133
   76        0.012   0.121   0.000   0.133
   77        0.007   0.096   0.000   0.103
   78        0.007   0.109   0.000   0.117
   79        0.006   0.097   0.000   0.103
   80        0.007   0.111   0.000   0.118
   81        0.009   0.034   0.000   0.043
   82        0.009   0.034   0.000   0.042
   83        0.012   0.122   0.000   0.134
   84        0.012   0.121   0.000   0.133
   85        0.006   0.099   0.000   0.106
   86        0.007   0.111   0.000   0.118
   87        0.006   0.100   0.000   0.107
   88        0.007   0.112   0.000   0.119
   89        0.009   0.035   0.000   0.044
   90        0.009   0.037   0.000   0.045
   91        0.012   0.121   0.000   0.133
   92        0.012   0.121   0.000   0.133
   93        0.006   0.099   0.000   0.106
   94        0.007   0.111   0.000   0.118
   95        0.007   0.100   0.000   0.106
   96        0.007   0.113   0.000   0.120
   97        0.009   0.036   0.000   0.045
   98        0.009   0.036   0.000   0.045
   99        0.012   0.121   0.000   0.133
  100        0.012   0.120   0.000   0.132
  101        0.006   0.099   0.000   0.105
  102        0.007   0.110   0.000   0.117
  103        0.006   0.100   0.000   0.106
  104        0.007   0.112   0.000   0.120
  105        0.009   0.036   0.000   0.044
  106        0.009   0.036   0.000   0.044
  107        0.012   0.122   0.000   0.134
  108        0.012   0.120   0.000   0.132
  109        0.006   0.100   0.000   0.106
  110        0.007   0.113   0.000   0.120
  111        0.006   0.099   0.000   0.106
  112        0.007   0.110   0.000   0.117
  113        0.009   0.036   0.000   0.044
  114        0.009   0.036   0.000   0.045
  115        0.012   0.120   0.000   0.132
  116        0.012   0.122   0.000   0.134
  117        0.006   0.100   0.000   0.107
  118        0.007   0.112   0.000   0.120
  119        0.006   0.099   0.000   0.105
  120        0.007   0.111   0.000   0.118
  121        0.009   0.037   0.000   0.045
  122        0.009   0.036   0.000   0.044
  123        0.012   0.120   0.000   0.132
  124        0.012   0.121   0.000   0.133
  125        0.007   0.100   0.000   0.106
  126        0.007   0.112   0.000   0.119
  127        0.006   0.099   0.000   0.106
  128        0.007   0.111   0.000   0.118
  129        0.009   0.036   0.000   0.045
  130        0.009   0.035   0.000   0.044
  131        0.012   0.121   0.000   0.133
  132        0.012   0.121   0.000   0.133
  133        0.006   0.097   0.000   0.103
  134        0.007   0.110   0.000   0.117
  135        0.006   0.098   0.000   0.104
  136        0.007   0.109   0.000   0.117
  137        0.009   0.034   0.000   0.043
  138        0.009   0.034   0.000   0.043
  139        0.012   0.121   0.000   0.133
  140        0.012   0.122   0.000   0.134
  141        0.006   0.097   0.000   0.104
  142        0.007   0.111   0.000   0.118
  143        0.007   0.096   0.000   0.103
  144        0.007   0.110   0.000   0.117
  145        0.009   0.034   0.000   0.043
  146        0.009   0.034   0.000   0.043
  147        0.012   0.121   0.000   0.133
  148        0.012   0.121   0.000   0.133
  149        0.007   0.096   0.000   0.103
  150        0.007   0.109   0.000   0.117
  151        0.006   0.097   0.000   0.103
  152        0.007   0.111   0.000   0.118
  153        0.009   0.034   0.000   0.043
  154        0.009   0.034   0.000   0.043
  155        0.012   0.122   0.000   0.134
  156        0.012   0.121   0.000   0.133
  157        0.006   0.099   0.000   0.106
  158        0.007   0.111   0.000   0.118
  159        0.006   0.100   0.000   0.107
  160        0.007   0.112   0.000   0.119
  161        0.009   0.035   0.000   0.044
  162        0.009   0.037   0.000   0.045
  163        0.012   0.121   0.000   0.133
  164        0.012   0.121   0.000   0.133
  165        0.006   0.099   0.000   0.106
  166        0.007   0.111   0.000   0.118
  167        0.007   0.100   0.000   0.106
  168        0.007   0.113   0.000   0.120
  169        0.009   0.036   0.000   0.045
  170        0.009   0.036   0.000   0.045
  171        0.012   0.121   0.000   0.133
  172        0.012   0.120   0.000   0.132
  173        0.006   0.099   0.000   0.105
  174        0.007   0.110   0.000   0.117
  175        0.006   0.100   0.000   0.106
  176        0.007   0.112   0.000   0.120
  177        0.009   0.036   0.000   0.044
  178        0.009   0.036   0.000   0.044
  179        0.012   0.122   0.000   0.134
  180        0.012   0.120   0.000   0.132
  181        0.012   0.027   0.000   0.039
  182        0.012   0.027   0.000   0.039
  183        0.012   0.027   0.000   0.039
  184        0.012   0.027   0.000   0.039
  185        0.012   0.027   0.000   0.039
  186        0.012   0.027   0.000   0.039
  187        0.012   0.028   0.000   0.040
  188        0.012   0.028   0.000   0.039
  189        0.012   0.028   0.000   0.039
  190        0.012   0.028   0.000   0.039
  191        0.012   0.028   0.000   0.039
  192        0.012   0.028   0.000   0.039
  193        0.012   0.027   0.000   0.039
  194        0.012   0.027   0.000   0.039
  195        0.012   0.027   0.000   0.039
  196        0.012   0.027   0.000   0.039
  197        0.012   0.027   0.000   0.039
  198        0.012   0.027   0.000   0.039
  199        0.012   0.027   0.000   0.039
  200        0.012   0.027   0.000   0.039
  201        0.012   0.027   0.000   0.039
  202        0.012   0.027   0.000   0.039
  203        0.012   0.027   0.000   0.039
  204        0.012   0.027   0.000   0.039
  205        0.012   0.028   0.000   0.039
  206        0.012   0.028   0.000   0.039
  207        0.012   0.028   0.000   0.039
  208        0.012   0.028   0.000   0.039
  209        0.012   0.028   0.000   0.039
  210        0.012   0.028   0.000   0.039
  211        0.012   0.027   0.000   0.039
  212        0.012   0.027   0.000   0.039
  213        0.012   0.027   0.000   0.039
  214        0.012   0.027   0.000   0.039
  215        0.012   0.027   0.000   0.039
  216        0.012   0.027   0.000   0.039
--------------------------------------------------
tot          2.349  16.752 117.907 137.008

    CHARGE:  cpu time      0.1055: real time      0.1055
    FORLOC:  cpu time      0.0236: real time      0.0236
    FORNL :  cpu time      1.0023: real time      1.0034
    STRESS:  cpu time      7.3455: real time      7.3509
    FORCOR:  cpu time      1.1307: real time      1.1312
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.23998  3163.23998  3163.23998
  Ewald  -22320.86582-17434.12866-18822.53951    -0.20498    -0.07490   926.78559
  Hartree  8638.03509 10980.18890 10560.06588    -0.14429    -0.06016   512.52822
  E(xc)   -6632.61355 -6632.72891 -6633.86004     0.00050     0.00135     5.73495
  Local   -5179.29106-12409.09379-10571.26186     0.34664     0.13786 -1545.28156
  n-local -2824.67095 -2794.06987 -2793.33712    -0.00017     0.00090   -16.47286
  augment  2441.27915  2430.80295  2419.60179     0.00040    -0.00122    13.76495
  Kinetic 22708.40111 22709.58126 22681.24205     0.00642     0.00077   108.45359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.48605    13.79187     3.15116     0.00451     0.00460     5.51287
  in kB      -3.75875     7.99256     1.82614     0.00262     0.00267     3.19478
  external pressure =        2.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2764.70
      direct lattice vectors                 reciprocal lattice vectors
    11.851395019  0.000006392  0.244835152     0.084411764 -0.000000041 -0.001622170
     0.000007314 15.872755042 -0.000020344    -0.000000036  0.063001035  0.000000080
     0.282547556 -0.000018499 14.702740080    -0.001405654  0.000000088  0.068041546

  length of vectors
    11.853923745 15.872755042 14.705454736     0.084427350  0.063001035  0.068056064


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.361E+02 0.664E+01   0.104E+02 -.361E+02 -.686E+01   0.147E+01 -.127E+00 0.205E+00   -.583E-03 0.856E-04 0.102E-02
   -.124E+02 -.375E+02 0.687E+01   0.109E+02 0.374E+02 -.709E+01   0.151E+01 0.119E+00 0.222E+00   0.157E-03 -.160E-02 0.145E-02
   -.119E+02 0.367E+02 0.659E+01   0.105E+02 -.367E+02 -.680E+01   0.147E+01 -.128E+00 0.208E+00   0.677E-03 -.732E-03 0.114E-02
   -.127E+02 -.369E+02 0.722E+01   0.112E+02 0.369E+02 -.746E+01   0.150E+01 0.119E+00 0.229E+00   -.440E-04 -.190E-02 0.149E-02
   -.119E+02 0.363E+02 0.626E+01   0.105E+02 -.363E+02 -.643E+01   0.149E+01 -.130E+00 0.192E+00   0.273E-03 0.240E-03 0.196E-02
   -.126E+02 -.372E+02 0.649E+01   0.112E+02 0.372E+02 -.675E+01   0.149E+01 0.113E+00 0.246E+00   0.138E-02 -.106E-02 0.193E-02
   -.121E+02 0.416E+02 0.749E+01   0.107E+02 -.416E+02 -.773E+01   0.145E+01 -.143E+00 0.241E+00   0.559E-03 0.107E-02 0.173E-02
   -.117E+02 -.413E+02 0.644E+01   0.103E+02 0.413E+02 -.670E+01   0.144E+01 0.142E+00 0.266E+00   0.106E-02 -.558E-03 0.167E-02
   -.116E+02 0.411E+02 0.679E+01   0.103E+02 -.411E+02 -.706E+01   0.142E+01 -.134E+00 0.263E+00   0.121E-02 0.148E-02 0.145E-02
   -.121E+02 -.415E+02 0.753E+01   0.107E+02 0.415E+02 -.777E+01   0.145E+01 0.144E+00 0.240E+00   0.674E-03 -.894E-03 0.152E-02
   -.117E+02 0.413E+02 0.643E+01   0.103E+02 -.413E+02 -.669E+01   0.144E+01 -.142E+00 0.267E+00   0.101E-02 0.546E-03 0.128E-02
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 -----------------------------------------------------------------------------------------------
   0.399E+02 -.484E-02 0.452E+02   0.168E-11 -.271E-11 0.542E-12   -.408E+02 0.831E-02 -.496E+02   0.520E-01 -.138E-02 0.215E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57542      3.52255      2.22882        -0.033976     -0.065909     -0.019184
      4.58822      1.76640      4.73984        -0.010086      0.078459     -0.003906
      1.66565      3.52035      7.13058         0.004085     -0.078464     -0.005623
      4.68084      1.76594      9.64317        -0.017772      0.078118     -0.015321
      1.76353      3.52114     12.02667         0.000962     -0.064200      0.019059
      4.77406      1.76632     14.54493         0.011670      0.087416     -0.016595
      1.58091      8.82279      2.22788        -0.000283     -0.081439     -0.006636
      4.59000      7.04932      4.74143         0.004259      0.090642      0.001724
      1.67313      8.82337      7.13116         0.017055     -0.075095     -0.009768
      4.68522      7.05011      9.64052        -0.003813      0.081800     -0.005931
      1.76841      8.82336     12.03154         0.005588     -0.091076      0.004527
      4.77718      7.04943     14.54364         0.019547      0.074173     -0.009567
      1.57669     14.10673      2.23057        -0.017257     -0.078940     -0.017183
      4.58490     12.35167      4.73663         0.002108      0.062098      0.014996
      1.66981     14.10634      7.13237         0.011731     -0.087112     -0.016286
      4.67948     12.35014      9.64138        -0.033680      0.068641     -0.016556
      1.76655     14.10630     12.03003        -0.009761     -0.079538     -0.002190
      4.76968     12.35233     14.54305         0.005225      0.080796     -0.003512
      7.50102      3.52256      2.35119        -0.031572     -0.066999     -0.019105
     10.51391      1.76636      4.86220        -0.009532      0.077753     -0.003013
      7.59127      3.52039      7.25309         0.003935     -0.077279     -0.005429
     10.60654      1.76601      9.76559        -0.016763      0.076859     -0.016523
      7.68915      3.52118     12.14909         0.002645     -0.065241      0.018817
     10.69965      1.76632     14.66732         0.013492      0.088518     -0.016263
      7.50650      8.82281      2.35033         0.002080     -0.082095     -0.007609
     10.51562      7.04938      4.86387         0.008316      0.088690      0.000153
      7.59876      8.82328      7.25359         0.019580     -0.073498     -0.011031
     10.61083      7.05004      9.76295         0.000307      0.082610     -0.004980
      7.69398      8.82345     12.15393         0.008431     -0.092708      0.003847
     10.70280      7.04937     14.66610         0.020917      0.075562     -0.010013
      7.50232     14.10670      2.35299        -0.015058     -0.078022     -0.016224
     10.51060     12.35167      4.85904         0.001642      0.061335      0.015317
      7.59550     14.10637      7.25478         0.012533     -0.087349     -0.015833
     10.60522     12.35021      9.76379        -0.032293      0.068038     -0.017869
      7.69229     14.10637     12.15244        -0.009875     -0.081431     -0.002357
     10.69536     12.35234     14.66546         0.007383      0.079644     -0.003957
      1.41993      3.76612      3.97933         0.139135     -0.056609      0.113824
      1.68602      1.79978      1.77667        -0.103680     -0.118591      0.005243
      4.32988      1.51915      1.59078         0.166128      0.089365      0.113540
      4.70392      3.49037      4.28740        -0.117598      0.111175     -0.006236
     11.75904      0.60923      4.46314         0.162706     -0.107144     -0.138996
      2.81537      4.68047      1.82507         0.164213      0.075008     -0.130659
      0.14410      4.14990      1.35772        -0.167224      0.055049     -0.005815
      3.14970      1.14934      3.87113        -0.172592     -0.069737      0.000006
      1.50952      3.76308      8.88171         0.143185     -0.062845      0.108332
      1.78002      1.79662      6.67679        -0.091177     -0.104678      0.011984
      4.42568      1.51707      6.48836         0.139581      0.082289      0.122284
      4.79341      3.48971      9.19189        -0.112874      0.119212      0.001259
     11.84857      0.60744      9.36466         0.172392     -0.114139     -0.141223
      2.90688      4.67869      6.72860         0.151186      0.069792     -0.125500
      0.23614      4.14948      6.25895        -0.178324      0.056616      0.016395
      3.24478      1.15098      8.77066        -0.171968     -0.071013     -0.013476
      1.60727      3.76631     13.77793         0.123640     -0.057442      0.107596
      1.87765      1.79758     11.57550        -0.114279     -0.107766      0.003485
      4.52151      1.51876     11.39202         0.148944      0.082258      0.113470
      4.88884      3.49050     14.09144        -0.096456      0.116631      0.004087
     11.94618      0.61069     14.26719         0.157986     -0.113738     -0.129876
      3.00554      4.67890     11.62330         0.146801      0.073081     -0.130064
      0.32873      4.15043     11.16237        -0.175448      0.057012      0.012786
      3.33971      1.15052     13.67117        -0.188224     -0.078268      0.006227
      1.42356      9.08345      3.97462         0.144737     -0.073791      0.122969
      1.69893      7.09817      1.77720        -0.106792     -0.099794     -0.004933
      4.33719      6.79027      1.58811         0.160351      0.078009      0.117426
      4.71058      8.77399      4.28829        -0.099224      0.101881     -0.000318
     11.76727      5.89925      4.45834         0.148958     -0.074445     -0.134739
      2.82929      9.97580      1.82361         0.152767      0.080044     -0.136741
      0.14543      9.45024      1.36077        -0.183670      0.061423      0.003026
      3.15488      6.42271      3.87229        -0.182754     -0.065371      0.011035
      1.51571      9.08278      8.87832         0.160108     -0.076812      0.117520
      1.79159      7.09870      6.67985        -0.104505     -0.107675     -0.003368
      4.42995      6.78599      6.48815         0.163705      0.082858      0.110132
      4.80296      8.77464      9.18971        -0.105413      0.100966     -0.005170
     11.85907      5.89685      9.35872         0.152822     -0.080138     -0.137416
      2.92457      9.97304      6.72511         0.150397      0.108201     -0.124102
      0.24205      9.45188      6.25885        -0.191296      0.065205     -0.002633
      3.24954      6.42287      8.77351        -0.183237     -0.061962      0.000688
      1.60837      9.08668     13.77833         0.162811     -0.083526      0.108403
      1.88907      7.09868     11.57848        -0.100550     -0.100953     -0.000028
      4.52758      6.78977     11.38730         0.145328      0.075836      0.122789
      4.89576      8.77413     14.09241        -0.108044      0.105228     -0.003425
     11.95433      5.89971     14.26000         0.149609     -0.109605     -0.122587
      3.02000      9.97343     11.62613         0.150127      0.074173     -0.135089
      0.33319      9.44979     11.16251        -0.183096      0.066264      0.009338
      3.34620      6.42071     13.67145        -0.192521     -0.064903     -0.002174
      1.41710     14.35369      3.97946         0.155698     -0.083243      0.111144
      1.68927     12.38288      1.77915        -0.111615     -0.117252      0.001939
      4.33104     12.10940      1.59155         0.144434      0.061909      0.106012
      4.69908     14.07511      4.28528        -0.114543      0.108957      0.002603
     11.75273     11.19403      4.45567         0.146525     -0.076413     -0.126637
      2.81864     15.26544      1.82972         0.171868      0.112545     -0.142051
      0.14064     14.72186      1.35807        -0.171101      0.070457     -0.012500
      3.15023     11.72226      3.87223        -0.175983     -0.057487      0.011660
      1.50828     14.35352      8.88090         0.164834     -0.087312      0.116805
      1.78468     12.38222      6.67907        -0.096658     -0.118410      0.002875
      4.42877     12.10641      6.48772         0.124158      0.056793      0.110644
      4.79008     14.07315      9.18924        -0.101007      0.115745      0.006494
     11.84525     11.19232      9.36009         0.163446     -0.074596     -0.129268
      2.91621     15.26194      6.73224         0.159984      0.118164     -0.130136
      0.23560     14.72227      6.25860        -0.189407      0.078554      0.004584
      3.24818     11.72273      8.77023        -0.165620     -0.054212     -0.003248
      1.60411     14.35560     13.77856         0.140048     -0.082371      0.122317
      1.88238     12.38236     11.57742        -0.117233     -0.111408     -0.004265
      4.52415     12.10639     11.39211         0.139729      0.055254      0.109343
      4.88424     14.07612     14.08917        -0.091189      0.102792      0.011615
     11.93666     11.19402     14.26336         0.150148     -0.065889     -0.126047
      3.01181     15.26327     11.63114         0.163653      0.107012     -0.140079
      0.32822     14.72385     11.16142        -0.173077      0.069787     -0.001199
      3.34019     11.72328     13.67151        -0.179556     -0.057354      0.016991
      7.34560      3.76608      4.10171         0.139850     -0.056515      0.113722
      7.61167      1.79974      1.89908        -0.103296     -0.118230      0.005498
     10.25553      1.51911      1.71316         0.166449      0.089463      0.113818
     10.62960      3.49030      4.40982        -0.116384      0.112646     -0.005572
      5.83337      0.60926      4.34076         0.162628     -0.106177     -0.139116
      8.74103      4.68047      1.94750         0.163699      0.074395     -0.130270
      6.06981      4.14988      1.48011        -0.168712      0.055574     -0.007213
      9.07539      1.14936      3.99351        -0.172769     -0.069849      0.000818
      7.43508      3.76315      9.00428         0.143093     -0.062895      0.107020
      7.70581      1.79670      6.79917        -0.090649     -0.104799      0.012327
     10.35144      1.51699      6.61074         0.140030      0.082648      0.121673
     10.71919      3.48975      9.31420        -0.112073      0.119344      0.001396
      5.92280      0.60745      9.24223         0.173984     -0.117226     -0.141203
      8.83261      4.67874      6.85107         0.150207      0.066415     -0.125809
      6.16179      4.14957      6.38129        -0.176978      0.055982      0.017870
      9.17052      1.15093      8.89303        -0.171611     -0.070512     -0.011827
      7.53296      3.76630     13.90039         0.125219     -0.058195      0.106401
      7.80332      1.79756     11.69792        -0.115688     -0.105667      0.003369
     10.44707      1.51885     11.51438         0.150912      0.082826      0.113477
     10.81454      3.49054     14.21391        -0.097071      0.115713      0.003985
      6.02054      0.61065     14.14480         0.158228     -0.112978     -0.130051
      8.93121      4.67894     11.74572         0.146165      0.072158     -0.129743
      6.25431      4.15045     11.28488        -0.175906      0.057526      0.013752
      9.26537      1.15065     13.79352        -0.188930     -0.078739      0.007294
      7.34918      9.08346      4.09707         0.146054     -0.074340      0.122885
      7.62466      7.09811      1.89963        -0.107872     -0.097431     -0.004804
     10.26285      6.79016      1.71053         0.161836      0.078417      0.117798
     10.63632      8.77400      4.41073        -0.098944      0.102809     -0.000504
      5.84152      5.89926      4.33590         0.151349     -0.075522     -0.136012
      8.75494      9.97584      1.94599         0.151775      0.078705     -0.136504
      6.07108      9.45022      1.48318        -0.184240      0.061659      0.003301
      9.08058      6.42273      3.99476        -0.183989     -0.065927      0.009636
      7.44135      9.08274      9.00066         0.159717     -0.076745      0.118596
      7.71728      7.09861      6.80228        -0.105363     -0.106899     -0.003510
     10.35561      6.78602      6.61046         0.163393      0.082572      0.112294
     10.72870      8.77465      9.31219        -0.105722      0.099864     -0.005248
      5.93326      5.89684      9.23631         0.153828     -0.080844     -0.137628
      8.85030      9.97298      6.84754         0.148865      0.110212     -0.122203
      6.16769      9.45178      6.38130        -0.191913      0.065709     -0.004508
      9.17537      6.42287      8.89583        -0.185092     -0.062381      0.001391
      7.53399      9.08673     13.90073         0.163642     -0.083800      0.108314
      7.81477      7.09864     11.70090        -0.100525     -0.098467      0.000799
     10.45324      6.78972     11.50977         0.147093      0.076498      0.122180
     10.82149      8.77409     14.21479        -0.107495      0.105026     -0.003023
      6.02864      5.89967     14.13760         0.149498     -0.108805     -0.122910
      8.94568      9.97358     11.74853         0.149020      0.070214     -0.135587
      6.25891      9.44981     11.28477        -0.184148      0.066037      0.011667
      9.27187      6.42070     13.79395        -0.193464     -0.065371     -0.002995
      7.34279     14.35362      4.10185         0.152554     -0.081735      0.112979
      7.61498     12.38292      1.90157        -0.111556     -0.118251      0.001445
     10.25675     12.10941      1.71389         0.144320      0.061851      0.107358
     10.62488     14.07510      4.40768        -0.116083      0.107721      0.001958
      5.82698     11.19403      4.33324         0.146893     -0.078235     -0.125963
      8.74437     15.26535      1.95216         0.171305      0.113691     -0.141350
      6.06637     14.72185      1.48050        -0.172542      0.070916     -0.012365
      9.07592     11.72219      3.99461        -0.175121     -0.056783      0.012902
      7.43399     14.35352      9.00333         0.165597     -0.087599      0.116576
      7.71034     12.38223      6.80152        -0.096127     -0.118874      0.003364
     10.35447     12.10640      6.61015         0.123549      0.056810      0.110714
     10.71579     14.07314      9.31169        -0.101604      0.117018      0.005776
      5.91958     11.19222      9.23769         0.162540     -0.070141     -0.130614
      8.84189     15.26199      6.85469         0.159869      0.116683     -0.130888
      6.16134     14.72223      6.38100        -0.190349      0.079028      0.004336
      9.17394     11.72281      8.89277        -0.167541     -0.055145     -0.006181
      7.52981     14.35557     13.90099         0.140097     -0.082198      0.122440
      7.80805     12.38238     11.69977        -0.115750     -0.110419     -0.003034
     10.44988     12.10645     11.51436         0.138772      0.054728      0.112882
     10.80988     14.07610     14.21162        -0.090963      0.104065      0.010971
      6.01093     11.19401     14.14099         0.150755     -0.064820     -0.126780
      8.93748     15.26340     11.75351         0.163635      0.105197     -0.140150
      6.25392     14.72384     11.28389        -0.173364      0.070121     -0.002813
      9.26597     11.72334     13.79386        -0.180542     -0.057496      0.016498
     11.91588      4.34836      4.91541         0.000019     -0.066880      0.017353
      2.97381      0.94355      2.28422        -0.038379      0.044987      0.028483
     12.00692      4.34676      9.81894        -0.012664     -0.056392      0.012567
      3.06937      0.94169      7.18347        -0.033655      0.059197      0.019696
     12.10344      4.34715     14.71610         0.002460     -0.038427      0.023253
      3.16461      0.94189     12.08479        -0.018598      0.057384      0.012075
     11.91357      9.64562      4.91579        -0.017129     -0.059337      0.024421
      2.97655      6.22856      2.28494        -0.023096      0.054051      0.017289
     12.00636      9.64423      9.82000        -0.023951     -0.053845      0.017147
      3.06867      6.22765      7.18595        -0.022258      0.046208      0.026221
     12.09840      9.64521     14.72086        -0.018259     -0.049050      0.024393
      3.16631      6.22713     12.08355        -0.013630      0.062245      0.023989
     11.91191     14.93060      4.91697        -0.022263     -0.052099      0.015183
      2.97703     11.52591      2.28393        -0.013093      0.056164      0.013617
     12.00369     14.92930      9.81931        -0.040111     -0.045028      0.025556
      3.07363     11.52552      7.18108         0.000640      0.040809      0.023887
     12.09919     14.93106     14.71845        -0.033914     -0.062074      0.019504
      3.16856     11.52429     12.08315         0.001238      0.068205      0.016909
      5.99021      4.34838      4.79291        -0.000048     -0.067042      0.018944
      8.89948      0.94353      2.40663        -0.039424      0.043735      0.027078
      6.08104      4.34679      9.69666        -0.012002     -0.056681      0.010306
      8.99514      0.94168      7.30588        -0.034946      0.060690      0.018728
      6.17778      4.34713     14.59360         0.000482     -0.038470      0.025256
      9.09028      0.94194     12.20720        -0.019511      0.057851      0.011336
      5.98783      9.64556      4.79337        -0.018114     -0.056975      0.026273
      8.90225      6.22856      2.40739        -0.023949      0.052714      0.018325
      6.08061      9.64427      9.69752        -0.023179     -0.057443      0.015354
      8.99437      6.22762      7.30835        -0.021430      0.047457      0.024646
      6.17266      9.64526     14.59846        -0.018014     -0.050405      0.024832
      9.09204      6.22716     12.20602        -0.015962      0.061867      0.024255
      5.98612     14.93069      4.79458        -0.020787     -0.055121      0.012840
      8.90275     11.52594      2.40632        -0.013787      0.055531      0.013064
      6.07804     14.92924      9.69689        -0.041998     -0.043319      0.026451
      8.99931     11.52557      7.30358         0.000863      0.037487      0.023225
      6.17353     14.93106     14.59609        -0.033699     -0.062900      0.017800
      9.09431     11.52432     12.20552         0.000119      0.071267      0.015796
 -----------------------------------------------------------------------------------
    total drift:                               -0.801683      0.002080     -4.379902


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2066.64928412 eV

  energy  without entropy=    -2066.64926633  energy(sigma->0) =    -2066.64927522

 d Force = 0.2652728E+00[ 0.198E+00, 0.333E+00]  d Energy = 0.3253173E+00-0.600E-01
 d Force = 0.1782554E+03[ 0.178E+03, 0.179E+03]  d Ewald  = 0.3222486E+03-0.144E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8774: real time      2.8788


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.325317  1 .order   -0.321286   -0.398619   -0.243953
  (g-gl).g = 0.433E+00      g.g   = 0.444E+00  gl.gl    = 0.156E+01
 g(Force)  = 0.369E+00   g(Stress)= 0.744E-01 ortho     = 0.105E-01
 gamma     =   0.27812
 trial     =   0.89238
 opt step  =   1.94245  (harmonic =   2.29991) maximal distance =0.02989818
 next E    = -2066.799384   (d E  =  -0.47542)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0442: real time      0.1300
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23126.70 KBytes
  max/ min on nodes  :       5781.88       5781.14

    ORTHCH:  cpu time      0.7764: real time      0.7771
     LOOP+:  cpu time    186.6928: real time    187.0869


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1090: real time      1.1093
    SETDIJ:  cpu time      1.7473: real time      1.7480
     EDDAV:  cpu time     11.1910: real time     11.2005
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.3407: real time      0.3407
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.3922: real time     14.4027

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.7343153E+00  (-0.1393654E+02)
 number of electron    1295.9999988 magnetization     144.0000018
 augmentation part      229.6825862 magnetization     101.7538170

 Broyden mixing:
  rms(total) = 0.68110E+00    rms(broyden)= 0.68053E+00
  rms(prec ) = 0.72374E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -30099.87203928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5340.77695979
  PAW double counting   =    192296.60517036  -193174.80033015
  entropy T*S    EENTRO =        -0.00002880
  eigenvalues    EBANDS =     -8013.01928684
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.38360151 eV

  energy without entropy =    -2067.38357271  energy(sigma->0) =    -2067.38358711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1369
    SETDIJ:  cpu time      1.7448: real time      1.7457
    EDDIAG:  cpu time      2.2757: real time      2.2776
  RMM-DIIS:  cpu time      8.5677: real time      8.5754
    ORTHCH:  cpu time      0.5776: real time      0.5776
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3368: real time      0.3375
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.6273: real time     14.6531

 eigenvalue-minimisations  :  3609
 total energy-change (2. order) : 0.5317046E+00  (-0.3649509E+00)
 number of electron    1295.9999988 magnetization     144.0000009
 augmentation part      230.0213565 magnetization     101.6597578

 Broyden mixing:
  rms(total) = 0.33586E+00    rms(broyden)= 0.33574E+00
  rms(prec ) = 0.35298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  0.8082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29966.90869545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5331.83082027
  PAW double counting   =    190944.71032913  -191822.30581751
  entropy T*S    EENTRO =        -0.00001880
  eigenvalues    EBANDS =     -8137.10446796
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85189690 eV

  energy without entropy =    -2066.85187809  energy(sigma->0) =    -2066.85188749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1264: real time      1.1414
    SETDIJ:  cpu time      1.7529: real time      1.7536
    EDDIAG:  cpu time      2.2607: real time      2.2626
  RMM-DIIS:  cpu time      8.7599: real time      8.7684
    ORTHCH:  cpu time      0.5718: real time      0.5718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3382: real time      0.3382
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8125: real time     14.8388

 eigenvalue-minimisations  :  3764
 total energy-change (2. order) :-0.6571494E-02  (-0.1091499E+00)
 number of electron    1295.9999988 magnetization     144.0000006
 augmentation part      230.5167775 magnetization     101.7604344

 Broyden mixing:
  rms(total) = 0.38054E+00    rms(broyden)= 0.38049E+00
  rms(prec ) = 0.38589E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.9854  0.4032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29910.07166270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.97984518
  PAW double counting   =    190503.22785089  -191379.78391000
  entropy T*S    EENTRO =        -0.00001305
  eigenvalues    EBANDS =     -8192.13653213
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85846839 eV

  energy without entropy =    -2066.85845534  energy(sigma->0) =    -2066.85846186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1358
    SETDIJ:  cpu time      1.7576: real time      1.7581
    EDDIAG:  cpu time      2.2576: real time      2.2602
  RMM-DIIS:  cpu time      9.4429: real time      9.4517
    ORTHCH:  cpu time      0.5737: real time      0.5746
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3977: real time      0.3977
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.5520: real time     15.5808

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.9882256E-02  (-0.2773873E-01)
 number of electron    1295.9999988 magnetization     144.0000003
 augmentation part      230.5018226 magnetization     101.7527270

 Broyden mixing:
  rms(total) = 0.15649E+00    rms(broyden)= 0.15644E+00
  rms(prec ) = 0.16264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  1.1351  0.7088  0.3818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29902.11603032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.12519900
  PAW double counting   =    190443.46874141  -191320.72024379
  entropy T*S    EENTRO =        -0.00001073
  eigenvalues    EBANDS =     -8199.55195964
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.86835065 eV

  energy without entropy =    -2066.86833992  energy(sigma->0) =    -2066.86834528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1427: real time      1.1582
    SETDIJ:  cpu time      1.7474: real time      1.7483
    EDDIAG:  cpu time      2.3157: real time      2.3173
  RMM-DIIS:  cpu time      8.6119: real time      8.6197
    ORTHCH:  cpu time      0.5721: real time      0.5722
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3375: real time      0.3384
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7299: real time     14.7566

 eigenvalue-minimisations  :  3677
 total energy-change (2. order) : 0.7869386E-02  (-0.3092198E-02)
 number of electron    1295.9999988 magnetization     143.9999999
 augmentation part      230.6255943 magnetization     101.7636577

 Broyden mixing:
  rms(total) = 0.13341E+00    rms(broyden)= 0.13339E+00
  rms(prec ) = 0.13706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  1.1813  1.1813  0.5793  0.3152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29907.15282171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.08389013
  PAW double counting   =    190473.08288875  -191350.69596584
  entropy T*S    EENTRO =        -0.00001137
  eigenvalues    EBANDS =     -8195.10441463
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.86048126 eV

  energy without entropy =    -2066.86046989  energy(sigma->0) =    -2066.86047557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1194: real time      1.1356
    SETDIJ:  cpu time      1.7544: real time      1.7553
    EDDIAG:  cpu time      2.2403: real time      2.2424
  RMM-DIIS:  cpu time      8.7283: real time      8.7367
    ORTHCH:  cpu time      0.5761: real time      0.5762
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3371: real time      0.3378
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7582: real time     14.7865

 eigenvalue-minimisations  :  3749
 total energy-change (2. order) : 0.5393477E-02  (-0.2649340E-02)
 number of electron    1295.9999988 magnetization     143.9999994
 augmentation part      230.4826669 magnetization     101.8065501

 Broyden mixing:
  rms(total) = 0.51285E-01    rms(broyden)= 0.51263E-01
  rms(prec ) = 0.53149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8816
  1.2793  1.2793  0.9511  0.5871  0.3109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29917.07172692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.59347211
  PAW double counting   =    190542.58548958  -191421.39563754
  entropy T*S    EENTRO =        -0.00001135
  eigenvalues    EBANDS =     -8184.49262709
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85508778 eV

  energy without entropy =    -2066.85507644  energy(sigma->0) =    -2066.85508211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1194: real time      1.1365
    SETDIJ:  cpu time      1.7555: real time      1.7559
    EDDIAG:  cpu time      2.3124: real time      2.3139
  RMM-DIIS:  cpu time      8.6162: real time      8.6234
    ORTHCH:  cpu time      0.5776: real time      0.5785
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3386: real time      0.3386
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7225: real time     14.7496

 eigenvalue-minimisations  :  3687
 total energy-change (2. order) :-0.1144778E-02  (-0.1439652E-02)
 number of electron    1295.9999988 magnetization     143.9999992
 augmentation part      230.5166415 magnetization     101.8372047

 Broyden mixing:
  rms(total) = 0.47847E-01    rms(broyden)= 0.47825E-01
  rms(prec ) = 0.48519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9232
  1.8661  1.3692  0.9014  0.3102  0.5817  0.5104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29915.26100595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.45922327
  PAW double counting   =    190555.29122505  -191434.28585591
  entropy T*S    EENTRO =        -0.00001081
  eigenvalues    EBANDS =     -8185.98576163
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85623256 eV

  energy without entropy =    -2066.85622175  energy(sigma->0) =    -2066.85622715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1393
    SETDIJ:  cpu time      1.7518: real time      1.7526
    EDDIAG:  cpu time      2.2538: real time      2.2555
  RMM-DIIS:  cpu time      8.8736: real time      8.8823
    ORTHCH:  cpu time      0.5738: real time      0.5746
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3388: real time      0.3388
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.9162: real time     14.9460

 eigenvalue-minimisations  :  3827
 total energy-change (2. order) :-0.5476818E-03  (-0.3513511E-03)
 number of electron    1295.9999988 magnetization     143.9999990
 augmentation part      230.4627469 magnetization     101.8474655

 Broyden mixing:
  rms(total) = 0.22857E-01    rms(broyden)= 0.22830E-01
  rms(prec ) = 0.23655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9534
  2.2250  1.2347  1.2347  0.7081  0.5678  0.3081  0.3957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29914.26971890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.27466448
  PAW double counting   =    190551.72756189  -191430.99564130
  entropy T*S    EENTRO =        -0.00001065
  eigenvalues    EBANDS =     -8186.51958919
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85678024 eV

  energy without entropy =    -2066.85676959  energy(sigma->0) =    -2066.85677492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1373
    SETDIJ:  cpu time      1.7500: real time      1.7510
    EDDIAG:  cpu time      2.2732: real time      2.2753
  RMM-DIIS:  cpu time      8.6515: real time      8.6600
    ORTHCH:  cpu time      0.5763: real time      0.5769
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3376: real time      0.3376
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.7122: real time     14.7412

 eigenvalue-minimisations  :  3675
 total energy-change (2. order) : 0.1903627E-03  (-0.2041786E-03)
 number of electron    1295.9999988 magnetization     143.9999988
 augmentation part      230.5108484 magnetization     101.8467397

 Broyden mixing:
  rms(total) = 0.24232E-01    rms(broyden)= 0.24209E-01
  rms(prec ) = 0.24429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  2.0578  1.5662  1.5662  0.9992  0.7184  0.5610  0.3052  0.3435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29909.82736967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.02880618
  PAW double counting   =    190502.53319452  -191381.61789040
  entropy T*S    EENTRO =        -0.00001049
  eigenvalues    EBANDS =     -8190.89927345
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85658988 eV

  energy without entropy =    -2066.85657939  energy(sigma->0) =    -2066.85658463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1354
    SETDIJ:  cpu time      1.7577: real time      1.7585
    EDDIAG:  cpu time      2.2929: real time      2.2945
  RMM-DIIS:  cpu time      8.4465: real time      8.4543
    ORTHCH:  cpu time      0.6442: real time      0.6443
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3387: real time      0.3395
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.6047: real time     14.6293

 eigenvalue-minimisations  :  3562
 total energy-change (2. order) : 0.1320106E-03  (-0.1215986E-03)
 number of electron    1295.9999988 magnetization     143.9999987
 augmentation part      230.5108706 magnetization     101.8475914

 Broyden mixing:
  rms(total) = 0.10605E-01    rms(broyden)= 0.10554E-01
  rms(prec ) = 0.10982E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  2.1531  2.1531  1.0651  1.0651  0.9013  0.6337  0.5787  0.3061  0.3442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29909.17306027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.99487620
  PAW double counting   =    190459.05820316  -191338.13242036
  entropy T*S    EENTRO =        -0.00001055
  eigenvalues    EBANDS =     -8191.52999947
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85645787 eV

  energy without entropy =    -2066.85644732  energy(sigma->0) =    -2066.85645260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1200: real time      1.1360
    SETDIJ:  cpu time      1.7515: real time      1.7523
    EDDIAG:  cpu time      2.2777: real time      2.2792
  RMM-DIIS:  cpu time      6.4562: real time      6.4620
    ORTHCH:  cpu time      0.5824: real time      0.5835
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3450: real time      0.3451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     12.5359: real time     12.5609

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.1584272E-03  (-0.1574524E-04)
 number of electron    1295.9999988 magnetization     143.9999986
 augmentation part      230.5062068 magnetization     101.8507836

 Broyden mixing:
  rms(total) = 0.72704E-02    rms(broyden)= 0.71981E-02
  rms(prec ) = 0.73978E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0105
  2.3122  2.3122  1.1311  1.1311  0.9132  0.6659  0.5810  0.4204  0.3055  0.3319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29910.58388199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.12831795
  PAW double counting   =    190452.23600072  -191331.38685620
  entropy T*S    EENTRO =        -0.00001054
  eigenvalues    EBANDS =     -8190.17582282
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85629944 eV

  energy without entropy =    -2066.85628890  energy(sigma->0) =    -2066.85629417


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1372
    SETDIJ:  cpu time      1.7480: real time      1.7489
    EDDIAG:  cpu time      2.3612: real time      2.3630
  RMM-DIIS:  cpu time      6.2097: real time      6.2155
    ORTHCH:  cpu time      0.5830: real time      0.5830
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.0232: real time     12.0484

 eigenvalue-minimisations  :  2206
 total energy-change (2. order) :-0.1349744E-04  (-0.8919139E-05)
 number of electron    1295.9999988 magnetization     143.9999986
 augmentation part      230.5062068 magnetization     101.8507836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3187.95434917
  Ewald energy   TEWEN  =    -58956.33043031
  -Hartree energ DENC   =    -29911.30256126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.17595184
  PAW double counting   =    190450.28025104  -191329.45798577
  entropy T*S    EENTRO =        -0.00001054
  eigenvalues    EBANDS =     -8189.47791168
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.85631294 eV

  energy without entropy =    -2066.85630240  energy(sigma->0) =    -2066.85630767


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.8222       2 -54.8229       3 -54.8155       4 -54.8249       5 -54.8168
       6 -54.8184       7 -54.8223       8 -54.8201       9 -54.8169      10 -54.8228
      11 -54.8197      12 -54.8166      13 -54.8250      14 -54.8170      15 -54.8189
      16 -54.8220      17 -54.8230      18 -54.8161      19 -54.8223      20 -54.8229
      21 -54.8155      22 -54.8249      23 -54.8167      24 -54.8183      25 -54.8223
      26 -54.8197      27 -54.8164      28 -54.8228      29 -54.8198      30 -54.8164
      31 -54.8250      32 -54.8170      33 -54.8191      34 -54.8220      35 -54.8231
      36 -54.8160      37 -77.2434      38 -77.0840      39 -77.2572      40 -77.0847
      41 -77.5796      42 -77.5668      43 -77.0427      44 -77.0579      45 -77.2303
      46 -77.0611      47 -77.2557      48 -77.0850      49 -77.5783      50 -77.5495
      51 -77.0578      52 -77.0560      53 -77.2239      54 -77.0739      55 -77.2575
      56 -77.0670      57 -77.5645      58 -77.5556      59 -77.0550      60 -77.0688
      61 -77.2621      62 -77.0817      63 -77.2572      64 -77.0767      65 -77.5733
      66 -77.5744      67 -77.0581      68 -77.0607      69 -77.2575      70 -77.0726
      71 -77.2565      72 -77.0837      73 -77.5741      74 -77.5591      75 -77.0625
      76 -77.0572      77 -77.2560      78 -77.0765      79 -77.2622      80 -77.0730
      81 -77.5584      82 -77.5745      83 -77.0613      84 -77.0636      85 -77.2579
      86 -77.0846      87 -77.2293      88 -77.0758      89 -77.5555      90 -77.5784
      91 -77.0557      92 -77.0563      93 -77.2591      94 -77.0690      95 -77.2275
      96 -77.0805      97 -77.5663      98 -77.5667      99 -77.0711     100 -77.0421
     101 -77.2561     102 -77.0848     103 -77.2401     104 -77.0610     105 -77.5503
     106 -77.5801     107 -77.0588     108 -77.0597     109 -77.2440     110 -77.0837
     111 -77.2573     112 -77.0850     113 -77.5790     114 -77.5672     115 -77.0444
     116 -77.0588     117 -77.2290     118 -77.0604     119 -77.2555     120 -77.0853
     121 -77.5791     122 -77.5484     123 -77.0564     124 -77.0555     125 -77.2238
     126 -77.0733     127 -77.2582     128 -77.0662     129 -77.5646     130 -77.5555
     131 -77.0558     132 -77.0702     133 -77.2619     134 -77.0808     135 -77.2578
     136 -77.0771     137 -77.5745     138 -77.5730     139 -77.0586     140 -77.0622
     141 -77.2588     142 -77.0733     143 -77.2586     144 -77.0822     145 -77.5754
     146 -77.5583     147 -77.0633     148 -77.0591     149 -77.2561     150 -77.0750
     151 -77.2619     152 -77.0722     153 -77.5584     154 -77.5731     155 -77.0623
     156 -77.0648     157 -77.2583     158 -77.0853     159 -77.2302     160 -77.0754
     161 -77.5565     162 -77.5784     163 -77.0570     164 -77.0552     165 -77.2584
     166 -77.0685     167 -77.2263     168 -77.0822     169 -77.5653     170 -77.5665
     171 -77.0716     172 -77.0435     173 -77.2559     174 -77.0846     175 -77.2426
     176 -77.0615     177 -77.5510     178 -77.5803     179 -77.0588     180 -77.0608
     181 -90.1330     182 -90.1330     183 -90.1305     184 -90.1434     185 -90.1426
     186 -90.1351     187 -90.1300     188 -90.1207     189 -90.1215     190 -90.1204
     191 -90.1191     192 -90.1291     193 -90.1337     194 -90.1304     195 -90.1338
     196 -90.1427     197 -90.1428     198 -90.1326     199 -90.1324     200 -90.1331
     201 -90.1300     202 -90.1427     203 -90.1424     204 -90.1339     205 -90.1303
     206 -90.1203     207 -90.1209     208 -90.1200     209 -90.1189     210 -90.1285
     211 -90.1345     212 -90.1302     213 -90.1342     214 -90.1433     215 -90.1423
     216 -90.1327



 E-fermi :   0.9659     XC(G=0): -10.1558     alpha+bet : -9.1125

 Fermi energy:         0.9658926651

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.8652      1.00000
      2     -19.7317      1.00000
      3     -19.7251      1.00000
      4     -19.7098      1.00000
      5     -19.6943      1.00000
      6     -19.6460      1.00000
      7     -19.6459      1.00000
      8     -19.5994      1.00000
      9     -19.5935      1.00000
     10     -19.5868      1.00000
     11     -19.5866      1.00000
     12     -19.5862      1.00000
     13     -19.5790      1.00000
     14     -19.5789      1.00000
     15     -19.5773      1.00000
     16     -19.5695      1.00000
     17     -19.5692      1.00000
     18     -19.5387      1.00000
     19     -19.5386      1.00000
     20     -19.5132      1.00000
     21     -19.5129      1.00000
     22     -19.5039      1.00000
     23     -19.5035      1.00000
     24     -19.4797      1.00000
     25     -19.4794      1.00000
     26     -19.4658      1.00000
     27     -19.4650      1.00000
     28     -19.4517      1.00000
     29     -19.4375      1.00000
     30     -19.4362      1.00000
     31     -19.4319      1.00000
     32     -19.4245      1.00000
     33     -19.4241      1.00000
     34     -19.4148      1.00000
     35     -19.4069      1.00000
     36     -19.3808      1.00000
     37     -18.6251      1.00000
     38     -18.6119      1.00000
     39     -18.5940      1.00000
     40     -18.5820      1.00000
     41     -18.5816      1.00000
     42     -18.5693      1.00000
     43     -18.5402      1.00000
     44     -18.5129      1.00000
     45     -18.5127      1.00000
     46     -18.5062      1.00000
     47     -18.5059      1.00000
     48     -18.5015      1.00000
     49     -18.5011      1.00000
     50     -18.4940      1.00000
     51     -18.4936      1.00000
     52     -18.4854      1.00000
     53     -18.4847      1.00000
     54     -18.4798      1.00000
     55     -18.4748      1.00000
     56     -18.4746      1.00000
     57     -18.4688      1.00000
     58     -18.4195      1.00000
     59     -18.4194      1.00000
     60     -18.4177      1.00000
     61     -18.4067      1.00000
     62     -18.4025      1.00000
     63     -18.4001      1.00000
     64     -18.3999      1.00000
     65     -18.3963      1.00000
     66     -18.3859      1.00000
     67     -18.3853      1.00000
     68     -18.3336      1.00000
     69     -18.3196      1.00000
     70     -18.3147      1.00000
     71     -18.3051      1.00000
     72     -18.2926      1.00000
     73     -18.2883      1.00000
     74     -18.2882      1.00000
     75     -18.2403      1.00000
     76     -18.2400      1.00000
     77     -18.2380      1.00000
     78     -18.2376      1.00000
     79     -18.2241      1.00000
     80     -18.2202      1.00000
     81     -18.2194      1.00000
     82     -18.2191      1.00000
     83     -18.2118      1.00000
     84     -18.2073      1.00000
     85     -18.2055      1.00000
     86     -18.2025      1.00000
     87     -18.2010      1.00000
     88     -18.1852      1.00000
     89     -18.1849      1.00000
     90     -18.1682      1.00000
     91     -18.1678      1.00000
     92     -18.1670      1.00000
     93     -18.1666      1.00000
     94     -18.1653      1.00000
     95     -18.1615      1.00000
     96     -18.1607      1.00000
     97     -18.1603      1.00000
     98     -18.1576      1.00000
     99     -18.1572      1.00000
    100     -18.1532      1.00000
    101     -18.1527      1.00000
    102     -18.1524      1.00000
    103     -18.1475      1.00000
    104     -18.1469      1.00000
    105     -18.1455      1.00000
    106     -18.1396      1.00000
    107     -18.1391      1.00000
    108     -18.1357      1.00000
    109     -18.1324      1.00000
    110     -18.1317      1.00000
    111     -18.1284      1.00000
    112     -18.1266      1.00000
    113     -18.1200      1.00000
    114     -18.1174      1.00000
    115     -18.1108      1.00000
    116     -18.1084      1.00000
    117     -18.1058      1.00000
    118     -18.1035      1.00000
    119     -18.0981      1.00000
    120     -18.0974      1.00000
    121     -18.0833      1.00000
    122     -18.0831      1.00000
    123     -18.0809      1.00000
    124     -18.0772      1.00000
    125     -18.0760      1.00000
    126     -18.0754      1.00000
    127     -18.0729      1.00000
    128     -18.0714      1.00000
    129     -18.0711      1.00000
    130     -18.0682      1.00000
    131     -18.0680      1.00000
    132     -18.0659      1.00000
    133     -18.0612      1.00000
    134     -18.0473      1.00000
    135     -18.0469      1.00000
    136     -18.0434      1.00000
    137     -18.0433      1.00000
    138     -18.0382      1.00000
    139     -18.0374      1.00000
    140     -18.0262      1.00000
    141     -18.0259      1.00000
    142     -18.0255      1.00000
    143     -18.0153      1.00000
    144     -17.9885      1.00000
    145      -7.0381      1.00000
    146      -7.0321      1.00000
    147      -7.0319      1.00000
    148      -7.0286      1.00000
    149      -7.0276      1.00000
    150      -7.0270      1.00000
    151      -7.0254      1.00000
    152      -7.0239      1.00000
    153      -7.0197      1.00000
    154      -7.0155      1.00000
    155      -6.9970      1.00000
    156      -6.9893      1.00000
    157      -6.9889      1.00000
    158      -6.9881      1.00000
    159      -6.9830      1.00000
    160      -6.9817      1.00000
    161      -6.9747      1.00000
    162      -6.9713      1.00000
    163      -6.9488      1.00000
    164      -6.9347      1.00000
    165      -6.9302      1.00000
    166      -6.9263      1.00000
    167      -6.9259      1.00000
    168      -6.9176      1.00000
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    170      -6.9138      1.00000
    171      -6.9132      1.00000
    172      -6.8590      1.00000
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    174      -6.8555      1.00000
    175      -6.8521      1.00000
    176      -6.8518      1.00000
    177      -6.8391      1.00000
    178      -6.8343      1.00000
    179      -6.8144      1.00000
    180      -6.8140      1.00000
    181      -5.8340      1.00000
    182      -5.8335      1.00000
    183      -5.8305      1.00000
    184      -5.8304      1.00000
    185      -5.7818      1.00000
    186      -5.7817      1.00000
    187      -5.7813      1.00000
    188      -5.7740      1.00000
    189      -5.7738      1.00000
    190      -5.7688      1.00000
    191      -5.7639      1.00000
    192      -5.7543      1.00000
    193      -5.7208      1.00000
    194      -5.7134      1.00000
    195      -5.7053      1.00000
    196      -5.7002      1.00000
    197      -5.7000      1.00000
    198      -5.6998      1.00000
    199      -5.6971      1.00000
    200      -5.6967      1.00000
    201      -5.6655      1.00000
    202      -5.6532      1.00000
    203      -5.6530      1.00000
    204      -5.6438      1.00000
    205      -5.6435      1.00000
    206      -5.6357      1.00000
    207      -5.6317      1.00000
    208      -5.6281      1.00000
    209      -5.6278      1.00000
    210      -5.6229      1.00000
    211      -5.6215      1.00000
    212      -5.6205      1.00000
    213      -5.6202      1.00000
    214      -5.5900      1.00000
    215      -5.5863      1.00000
    216      -5.5833      1.00000
    217      -5.5804      1.00000
    218      -5.5785      1.00000
    219      -5.5691      1.00000
    220      -5.5684      1.00000
    221      -5.5596      1.00000
    222      -5.5593      1.00000
    223      -5.5559      1.00000
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    225      -5.5509      1.00000
    226      -5.5497      1.00000
    227      -5.5197      1.00000
    228      -5.4974      1.00000
    229      -5.4967      1.00000
    230      -5.4945      1.00000
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    232      -5.4900      1.00000
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    235      -5.4267      1.00000
    236      -5.4171      1.00000
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    238      -5.4116      1.00000
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    240      -5.4094      1.00000
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    244      -5.3848      1.00000
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    255      -5.2430      1.00000
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    259      -5.2175      1.00000
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    261      -5.2135      1.00000
    262      -5.2132      1.00000
    263      -5.1838      1.00000
    264      -5.1760      1.00000
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    266      -5.1608      1.00000
    267      -5.1595      1.00000
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    271      -5.1409      1.00000
    272      -5.1106      1.00000
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    275      -5.1056      1.00000
    276      -5.0922      1.00000
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    280      -5.0779      1.00000
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    289      -4.7140      1.00000
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    896      12.1553      0.00000
 Fermi energy:         0.9658926651

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6531      1.00000
      2     -19.5164      1.00000
      3     -19.5119      1.00000
      4     -19.4960      1.00000
      5     -19.4810      1.00000
      6     -19.4283      1.00000
      7     -19.4282      1.00000
      8     -19.3818      1.00000
      9     -19.3780      1.00000
     10     -19.3720      1.00000
     11     -19.3717      1.00000
     12     -19.3694      1.00000
     13     -19.3623      1.00000
     14     -19.3558      1.00000
     15     -19.3557      1.00000
     16     -19.3481      1.00000
     17     -19.3479      1.00000
     18     -19.3202      1.00000
     19     -19.3201      1.00000
     20     -19.2930      1.00000
     21     -19.2928      1.00000
     22     -19.2855      1.00000
     23     -19.2852      1.00000
     24     -19.2561      1.00000
     25     -19.2558      1.00000
     26     -19.2448      1.00000
     27     -19.2442      1.00000
     28     -19.2310      1.00000
     29     -19.2153      1.00000
     30     -19.2020      1.00000
     31     -19.1982      1.00000
     32     -19.1948      1.00000
     33     -19.1911      1.00000
     34     -19.1822      1.00000
     35     -19.1794      1.00000
     36     -19.1530      1.00000
     37     -18.4709      1.00000
     38     -18.4601      1.00000
     39     -18.4145      1.00000
     40     -18.4041      1.00000
     41     -18.4022      1.00000
     42     -18.3921      1.00000
     43     -18.3537      1.00000
     44     -18.3254      1.00000
     45     -18.3254      1.00000
     46     -18.3160      1.00000
     47     -18.3158      1.00000
     48     -18.3106      1.00000
     49     -18.3100      1.00000
     50     -18.2999      1.00000
     51     -18.2997      1.00000
     52     -18.2909      1.00000
     53     -18.2903      1.00000
     54     -18.2840      1.00000
     55     -18.2836      1.00000
     56     -18.2752      1.00000
     57     -18.2644      1.00000
     58     -18.2110      1.00000
     59     -18.2104      1.00000
     60     -18.2104      1.00000
     61     -18.2047      1.00000
     62     -18.2047      1.00000
     63     -18.2012      1.00000
     64     -18.1959      1.00000
     65     -18.1906      1.00000
     66     -18.1885      1.00000
     67     -18.1880      1.00000
     68     -18.1416      1.00000
     69     -18.1285      1.00000
     70     -18.1173      1.00000
     71     -18.1080      1.00000
     72     -18.1071      1.00000
     73     -18.0200      1.00000
     74     -18.0198      1.00000
     75     -17.9685      1.00000
     76     -17.9681      1.00000
     77     -17.9638      1.00000
     78     -17.9632      1.00000
     79     -17.9504      1.00000
     80     -17.9464      1.00000
     81     -17.9455      1.00000
     82     -17.9437      1.00000
     83     -17.9368      1.00000
     84     -17.9362      1.00000
     85     -17.9321      1.00000
     86     -17.9306      1.00000
     87     -17.9299      1.00000
     88     -17.8978      1.00000
     89     -17.8975      1.00000
     90     -17.8834      1.00000
     91     -17.8832      1.00000
     92     -17.8789      1.00000
     93     -17.8781      1.00000
     94     -17.8753      1.00000
     95     -17.8750      1.00000
     96     -17.8721      1.00000
     97     -17.8689      1.00000
     98     -17.8684      1.00000
     99     -17.8678      1.00000
    100     -17.8627      1.00000
    101     -17.8605      1.00000
    102     -17.8599      1.00000
    103     -17.8552      1.00000
    104     -17.8544      1.00000
    105     -17.8540      1.00000
    106     -17.8491      1.00000
    107     -17.8489      1.00000
    108     -17.8391      1.00000
    109     -17.8387      1.00000
    110     -17.8296      1.00000
    111     -17.8225      1.00000
    112     -17.8191      1.00000
    113     -17.8185      1.00000
    114     -17.8120      1.00000
    115     -17.8043      1.00000
    116     -17.8037      1.00000
    117     -17.8033      1.00000
    118     -17.8027      1.00000
    119     -17.7984      1.00000
    120     -17.7960      1.00000
    121     -17.7835      1.00000
    122     -17.7716      1.00000
    123     -17.7693      1.00000
    124     -17.7672      1.00000
    125     -17.7659      1.00000
    126     -17.7637      1.00000
    127     -17.7607      1.00000
    128     -17.7552      1.00000
    129     -17.7550      1.00000
    130     -17.7516      1.00000
    131     -17.7507      1.00000
    132     -17.7506      1.00000
    133     -17.7473      1.00000
    134     -17.7281      1.00000
    135     -17.7278      1.00000
    136     -17.7256      1.00000
    137     -17.7254      1.00000
    138     -17.7191      1.00000
    139     -17.7183      1.00000
    140     -17.7086      1.00000
    141     -17.7081      1.00000
    142     -17.7009      1.00000
    143     -17.6910      1.00000
    144     -17.6620      1.00000
    145      -6.5107      1.00000
    146      -6.4992      1.00000
    147      -6.4888      1.00000
    148      -6.3962      1.00000
    149      -6.3959      1.00000
    150      -6.3878      1.00000
    151      -6.3844      1.00000
    152      -6.3784      1.00000
    153      -6.3767      1.00000
    154      -6.3709      1.00000
    155      -6.3651      1.00000
    156      -6.3648      1.00000
    157      -6.3578      1.00000
    158      -6.3400      1.00000
    159      -6.3275      1.00000
    160      -6.3248      1.00000
    161      -6.3168      1.00000
    162      -6.3155      1.00000
    163      -6.3120      1.00000
    164      -6.3119      1.00000
    165      -6.3039      1.00000
    166      -6.3039      1.00000
    167      -6.3036      1.00000
    168      -6.3001      1.00000
    169      -6.2998      1.00000
    170      -6.2828      1.00000
    171      -6.2757      1.00000
    172      -6.2755      1.00000
    173      -6.2699      1.00000
    174      -6.2694      1.00000
    175      -6.2531      1.00000
    176      -6.2436      1.00000
    177      -6.2247      1.00000
    178      -6.2246      1.00000
    179      -6.2093      1.00000
    180      -6.2088      1.00000
    181      -5.0390      1.00000
    182      -4.9691      1.00000
    183      -4.9615      1.00000
    184      -4.8849      1.00000
    185      -4.8848      1.00000
    186      -4.8705      1.00000
    187      -4.8677      1.00000
    188      -4.8614      1.00000
    189      -4.8603      1.00000
    190      -4.8601      1.00000
    191      -4.8579      1.00000
    192      -4.8543      1.00000
    193      -4.8540      1.00000
    194      -4.8440      1.00000
    195      -4.8431      1.00000
    196      -4.8394      1.00000
    197      -4.8389      1.00000
    198      -4.8135      1.00000
    199      -4.8065      1.00000
    200      -4.7958      1.00000
    201      -4.7924      1.00000
    202      -4.7920      1.00000
    203      -4.7869      1.00000
    204      -4.7865      1.00000
    205      -4.7859      1.00000
    206      -4.7798      1.00000
    207      -4.7680      1.00000
    208      -4.7676      1.00000
    209      -4.7660      1.00000
    210      -4.7582      1.00000
    211      -4.7577      1.00000
    212      -4.7337      1.00000
    213      -4.7330      1.00000
    214      -4.7327      1.00000
    215      -4.7247      1.00000
    216      -4.7131      1.00000
    217      -4.6066      1.00000
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    817      11.0512      0.00000
    818      11.0546      0.00000
    819      11.0549      0.00000
    820      11.0624      0.00000
    821      11.0687      0.00000
    822      11.0688      0.00000
    823      11.0778      0.00000
    824      11.0785      0.00000
    825      11.0938      0.00000
    826      11.0940      0.00000
    827      11.1137      0.00000
    828      11.1154      0.00000
    829      11.1267      0.00000
    830      11.1294      0.00000
    831      11.1362      0.00000
    832      11.1401      0.00000
    833      11.1955      0.00000
    834      11.1960      0.00000
    835      11.2384      0.00000
    836      11.2567      0.00000
    837      11.3531      0.00000
    838      11.3533      0.00000
    839      11.3644      0.00000
    840      11.3649      0.00000
    841      11.3811      0.00000
    842      11.3812      0.00000
    843      11.3867      0.00000
    844      11.3872      0.00000
    845      11.4019      0.00000
    846      11.4156      0.00000
    847      11.4167      0.00000
    848      11.4218      0.00000
    849      11.4477      0.00000
    850      11.4544      0.00000
    851      11.4572      0.00000
    852      11.4611      0.00000
    853      11.4871      0.00000
    854      11.5106      0.00000
    855      11.5137      0.00000
    856      11.5346      0.00000
    857      11.5352      0.00000
    858      11.5568      0.00000
    859      11.5571      0.00000
    860      11.5624      0.00000
    861      11.5631      0.00000
    862      11.5689      0.00000
    863      11.5694      0.00000
    864      11.5791      0.00000
    865      11.5794      0.00000
    866      11.5905      0.00000
    867      11.6004      0.00000
    868      11.6201      0.00000
    869      11.6231      0.00000
    870      11.7131      0.00000
    871      11.7162      0.00000
    872      11.7284      0.00000
    873      11.7329      0.00000
    874      11.7882      0.00000
    875      11.7944      0.00000
    876      11.9041      0.00000
    877      11.9156      0.00000
    878      11.9863      0.00000
    879      11.9870      0.00000
    880      11.9920      0.00000
    881      11.9928      0.00000
    882      12.0480      0.00000
    883      12.1163      0.00000
    884      12.1209      0.00000
    885      12.2006      0.00000
    886      12.2021      0.00000
    887      12.2666      0.00000
    888      12.2678      0.00000
    889      12.2760      0.00000
    890      12.3890      0.00000
    891      12.4162      0.00000
    892      12.4375      0.00000
    893      12.4494      0.00000
    894      12.4831      0.00000
    895      12.4907      0.00000
    896      12.5324      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.693  -0.068  -0.087  -0.048  -0.109 -11.083  -0.065  -0.083
 -0.068 -10.980   0.090  -0.151  -0.006  -0.065 -11.361   0.087
 -0.087   0.090 -10.624   0.045   0.103  -0.083   0.087 -11.017
 -0.048  -0.151   0.045 -10.835   0.062  -0.046  -0.147   0.043
 -0.109  -0.006   0.103   0.062 -10.809  -0.105  -0.007   0.100
-11.083  -0.065  -0.083  -0.046  -0.105 -11.436  -0.063  -0.080
 -0.065 -11.361   0.087  -0.147  -0.007  -0.063 -11.704   0.084
 -0.083   0.087 -11.017   0.043   0.100  -0.080   0.084 -11.372
 -0.046  -0.147   0.043 -11.221   0.060  -0.044  -0.142   0.042
 -0.105  -0.007   0.100   0.060 -11.195  -0.102  -0.007   0.097
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.002   0.009   0.006   0.010   0.003  -0.004   0.009   0.005
  0.026  -0.022   0.011   0.011   0.039   0.027  -0.022   0.011
  0.011   0.020   0.052  -0.007  -0.003   0.010   0.020   0.052
  0.040   0.011  -0.015  -0.028  -0.008   0.040   0.010  -0.015
  0.030  -0.030   0.015   0.015   0.051   0.031  -0.030   0.015
  0.015   0.025   0.065  -0.010  -0.004   0.015   0.025   0.065
  0.050   0.015  -0.016  -0.038  -0.012   0.050   0.015  -0.017
 pseudopotential strength for first ion, spin component:           2
 -7.777   0.073   0.272   0.118   0.056  -8.272   0.071   0.263
  0.073  -7.600  -0.071  -0.018   0.001   0.071  -8.100  -0.069
  0.272  -0.071  -7.915   0.004  -0.156   0.263  -0.069  -8.405
  0.118  -0.018   0.004  -7.657  -0.091   0.115  -0.017   0.004
  0.056   0.001  -0.156  -0.091  -7.658   0.055   0.002  -0.151
 -8.272   0.071   0.263   0.115   0.055  -8.724   0.069   0.255
  0.071  -8.100  -0.069  -0.017   0.002   0.069  -8.557  -0.067
  0.263  -0.069  -8.405   0.004  -0.151   0.255  -0.067  -8.853
  0.115  -0.017   0.004  -8.155  -0.088   0.111  -0.016   0.004
  0.055   0.002  -0.151  -0.088  -8.156   0.053   0.002  -0.146
  0.067  -0.015   0.010   0.008  -0.042   0.066  -0.015   0.010
  0.129  -0.029   0.020   0.016  -0.083   0.129  -0.028   0.020
 -0.011   0.033  -0.018  -0.008  -0.049  -0.008   0.031  -0.016
 -0.008  -0.003  -0.034   0.032   0.003  -0.008  -0.002  -0.030
 -0.022  -0.008   0.009   0.039   0.027  -0.019  -0.008   0.007
 -0.017   0.043  -0.023  -0.010  -0.065  -0.015   0.040  -0.022
 -0.010  -0.004  -0.046   0.041   0.003  -0.009  -0.002  -0.041
 -0.029  -0.010   0.014   0.050   0.034  -0.025  -0.009   0.013
 total augmentation occupancy for first ion, spin component:           1
 10.465   0.101   2.537  -1.674   1.972  -8.991   0.089  -1.707   2.003  -1.528  -0.626   0.108  -0.734  -0.211  -1.033   0.110
  0.101  10.899  -0.061  -0.287  -2.747   0.088  -8.708  -0.204   0.349   2.782  -0.110  -0.004   0.824  -0.415  -0.099  -0.117
  2.537  -0.061   9.398  -1.801  -1.445  -1.704  -0.203  -8.420   1.561   0.899   0.034  -0.038  -0.149  -1.311   0.010   0.024
 -1.674  -0.287  -1.801  10.603   0.739   2.001   0.345   1.561  -8.512  -0.938  -0.242   0.026   0.007   0.509   0.811  -0.004
  1.972  -2.747  -1.445   0.739  11.529  -1.529   2.780   0.907  -0.937  -9.666   0.529  -0.036  -1.153   0.176   0.217   0.171
 -8.991   0.088  -1.704   2.001  -1.529   8.762  -0.272   0.968  -2.330   1.171   0.652  -0.123   0.765   0.189   1.145  -0.113
  0.089  -8.708  -0.203   0.345   2.780  -0.272   7.822   0.452  -0.420  -2.842   0.123  -0.005  -0.865   0.450   0.099   0.135
 -1.707  -0.204  -8.420   1.561   0.907   0.968   0.452   8.623  -1.392  -0.401  -0.046   0.037   0.166   1.428  -0.113  -0.029
  2.003   0.349   1.561  -8.512  -0.937  -2.330  -0.420  -1.392   7.719   1.154   0.267  -0.042  -0.001  -0.542  -0.876   0.000
 -1.528   2.782   0.899  -0.938  -9.666   1.171  -2.842  -0.401   1.154   9.079  -0.606   0.068   1.209  -0.157  -0.285  -0.194
 -0.626  -0.110   0.034  -0.242   0.529   0.652   0.123  -0.046   0.267  -0.606   3.365  -0.634   0.110   0.012  -0.009  -0.020
  0.108  -0.004  -0.038   0.026  -0.036  -0.123  -0.005   0.037  -0.042   0.068  -0.634   0.148  -0.024   0.001   0.001   0.005
 -0.734   0.824  -0.149   0.007  -1.153   0.765  -0.865   0.166  -0.001   1.209   0.110  -0.024   0.612   0.008   0.052  -0.102
 -0.211  -0.415  -1.311   0.509   0.176   0.189   0.450   1.428  -0.542  -0.157   0.012   0.001   0.008   0.526   0.045  -0.002
 -1.033  -0.099   0.010   0.811   0.217   1.145   0.099  -0.113  -0.876  -0.285  -0.009   0.001   0.052   0.045   0.460  -0.008
  0.110  -0.117   0.024  -0.004   0.171  -0.113   0.135  -0.029   0.000  -0.194  -0.020   0.005  -0.102  -0.002  -0.008   0.020
  0.009   0.065   0.217  -0.060  -0.015  -0.012  -0.074  -0.247   0.074   0.015   0.001  -0.000  -0.002  -0.089  -0.007   0.000
  0.180  -0.000  -0.035  -0.123  -0.037  -0.206  -0.004   0.042   0.145   0.053   0.006  -0.001  -0.008  -0.007  -0.081   0.001
 total augmentation occupancy for first ion, spin component:           2
  6.997   0.447   3.170  -0.209   2.186  -4.552  -0.315  -2.465   0.249  -1.761   0.010  -0.024  -0.284  -0.207  -0.172   0.025
  0.447   8.984  -0.642  -0.063  -1.428  -0.317  -6.062   0.479   0.077   1.205  -0.059  -0.019   0.286  -0.121  -0.111  -0.008
  3.170  -0.642   5.358  -1.671  -1.827  -2.463   0.470  -3.284   1.386   1.378  -0.051  -0.017  -0.086  -0.320  -0.178   0.009
 -0.209  -0.063  -1.671   8.517   0.160   0.258   0.076   1.381  -5.702  -0.211  -0.042  -0.018  -0.004   0.261   0.227  -0.006
  2.186  -1.428  -1.827   0.160   8.580  -1.770   1.205   1.389  -0.206  -5.799   0.081   0.064  -0.428   0.134  -0.011   0.022
 -4.552  -0.317  -2.463   0.258  -1.770   2.812   0.235   1.946  -0.218   1.404  -0.020   0.021   0.201   0.157   0.097  -0.017
 -0.315  -6.062   0.470   0.076   1.205   0.235   3.983  -0.369  -0.076  -0.975   0.044   0.015  -0.204   0.079   0.082   0.006
 -2.465   0.479  -3.284   1.381   1.389   1.946  -0.369   1.814  -1.111  -1.084   0.037   0.012   0.061   0.205   0.160  -0.008
  0.249   0.077   1.386  -5.702  -0.206  -0.218  -0.076  -1.111   3.723   0.181   0.020   0.013   0.002  -0.188  -0.154   0.003
 -1.761   1.205   1.378  -0.211  -5.799   1.404  -0.975  -1.084   0.181   3.812  -0.044  -0.047   0.308  -0.104   0.021  -0.018
  0.010  -0.059  -0.051  -0.042   0.081  -0.020   0.044   0.037   0.020  -0.044  -0.111   0.063  -0.015   0.002  -0.000   0.004
 -0.024  -0.019  -0.017  -0.018   0.064   0.021   0.015   0.012   0.013  -0.047   0.063  -0.014   0.003   0.002   0.001  -0.001
 -0.284   0.286  -0.086  -0.004  -0.428   0.201  -0.204   0.061   0.002   0.308  -0.015   0.003   0.049   0.001   0.002  -0.003
 -0.207  -0.121  -0.320   0.261   0.134   0.157   0.079   0.205  -0.188  -0.104   0.002   0.002   0.001   0.038   0.019  -0.001
 -0.172  -0.111  -0.178   0.227  -0.011   0.097   0.082   0.160  -0.154   0.021  -0.000   0.001   0.002   0.019   0.017   0.000
  0.025  -0.008   0.009  -0.006   0.022  -0.017   0.006  -0.008   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.004   0.013  -0.005  -0.007  -0.008  -0.001  -0.006   0.004   0.005   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.003   0.001   0.002  -0.001   0.015   0.002  -0.002  -0.003   0.000  -0.011   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.508   0.805   6.030   7.343
    2        0.510   0.808   6.033   7.350
    3        0.507   0.801   6.026   7.334
    4        0.510   0.808   6.033   7.351
    5        0.507   0.802   6.026   7.335
    6        0.509   0.806   6.031   7.346
    7        0.509   0.806   6.031   7.345
    8        0.508   0.805   6.030   7.342
    9        0.508   0.804   6.030   7.342
   10        0.509   0.806   6.031   7.345
   11        0.508   0.805   6.029   7.342
   12        0.508   0.804   6.030   7.342
   13        0.510   0.808   6.033   7.351
   14        0.507   0.802   6.027   7.337
   15        0.509   0.807   6.032   7.349
   16        0.508   0.803   6.029   7.340
   17        0.510   0.808   6.033   7.351
   18        0.507   0.801   6.026   7.334
   19        0.508   0.805   6.030   7.343
   20        0.510   0.808   6.033   7.351
   21        0.506   0.801   6.026   7.333
   22        0.510   0.808   6.033   7.351
   23        0.507   0.802   6.026   7.335
   24        0.509   0.806   6.031   7.346
   25        0.508   0.805   6.030   7.344
   26        0.508   0.805   6.030   7.343
   27        0.508   0.804   6.029   7.342
   28        0.509   0.806   6.031   7.345
   29        0.508   0.804   6.029   7.342
   30        0.508   0.804   6.030   7.342
   31        0.510   0.809   6.033   7.351
   32        0.507   0.802   6.027   7.336
   33        0.509   0.807   6.032   7.349
   34        0.508   0.804   6.029   7.342
   35        0.510   0.808   6.033   7.351
   36        0.507   0.801   6.027   7.335
   37        1.600   3.548   0.000   5.149
   38        1.600   3.548   0.000   5.148
   39        1.600   3.551   0.000   5.152
   40        1.600   3.549   0.000   5.149
   41        1.601   3.556   0.000   5.157
   42        1.602   3.556   0.000   5.158
   43        1.598   3.561   0.000   5.159
   44        1.599   3.565   0.000   5.163
   45        1.600   3.548   0.000   5.148
   46        1.600   3.546   0.000   5.146
   47        1.600   3.549   0.000   5.149
   48        1.600   3.548   0.000   5.148
   49        1.601   3.556   0.000   5.157
   50        1.602   3.554   0.000   5.156
   51        1.599   3.564   0.000   5.163
   52        1.598   3.563   0.000   5.162
   53        1.600   3.546   0.000   5.146
   54        1.600   3.548   0.000   5.148
   55        1.600   3.550   0.000   5.151
   56        1.600   3.546   0.000   5.146
   57        1.601   3.553   0.000   5.154
   58        1.602   3.555   0.000   5.156
   59        1.599   3.564   0.000   5.163
   60        1.599   3.566   0.000   5.164
   61        1.600   3.549   0.000   5.149
   62        1.600   3.549   0.000   5.149
   63        1.600   3.550   0.000   5.151
   64        1.600   3.549   0.000   5.148
   65        1.602   3.553   0.000   5.155
   66        1.602   3.553   0.000   5.155
   67        1.598   3.565   0.000   5.164
   68        1.598   3.566   0.000   5.165
   69        1.600   3.550   0.000   5.151
   70        1.600   3.549   0.000   5.148
   71        1.600   3.550   0.000   5.150
   72        1.600   3.549   0.000   5.149
   73        1.602   3.553   0.000   5.155
   74        1.602   3.549   0.000   5.151
   75        1.598   3.565   0.000   5.163
   76        1.598   3.565   0.000   5.163
   77        1.600   3.550   0.000   5.150
   78        1.600   3.549   0.000   5.148
   79        1.600   3.549   0.000   5.149
   80        1.600   3.549   0.000   5.149
   81        1.602   3.549   0.000   5.151
   82        1.602   3.553   0.000   5.155
   83        1.598   3.566   0.000   5.164
   84        1.598   3.565   0.000   5.163
   85        1.600   3.551   0.000   5.151
   86        1.600   3.548   0.000   5.148
   87        1.600   3.548   0.000   5.148
   88        1.600   3.548   0.000   5.148
   89        1.602   3.554   0.000   5.156
   90        1.601   3.556   0.000   5.157
   91        1.598   3.563   0.000   5.162
   92        1.599   3.564   0.000   5.163
   93        1.600   3.552   0.000   5.152
   94        1.600   3.546   0.000   5.146
   95        1.600   3.546   0.000   5.146
   96        1.600   3.547   0.000   5.148
   97        1.602   3.556   0.000   5.158
   98        1.601   3.553   0.000   5.154
   99        1.599   3.566   0.000   5.165
  100        1.598   3.561   0.000   5.159
  101        1.600   3.549   0.000   5.149
  102        1.600   3.549   0.000   5.149
  103        1.600   3.548   0.000   5.149
  104        1.600   3.546   0.000   5.146
  105        1.602   3.554   0.000   5.156
  106        1.601   3.556   0.000   5.157
  107        1.599   3.565   0.000   5.164
  108        1.599   3.564   0.000   5.163
  109        1.600   3.549   0.000   5.149
  110        1.600   3.548   0.000   5.148
  111        1.600   3.552   0.000   5.152
  112        1.600   3.549   0.000   5.149
  113        1.601   3.556   0.000   5.157
  114        1.602   3.556   0.000   5.158
  115        1.598   3.561   0.000   5.159
  116        1.599   3.565   0.000   5.164
  117        1.600   3.548   0.000   5.148
  118        1.600   3.545   0.000   5.145
  119        1.600   3.549   0.000   5.149
  120        1.600   3.548   0.000   5.148
  121        1.601   3.556   0.000   5.157
  122        1.602   3.554   0.000   5.156
  123        1.599   3.564   0.000   5.163
  124        1.598   3.563   0.000   5.162
  125        1.600   3.546   0.000   5.146
  126        1.600   3.548   0.000   5.148
  127        1.600   3.551   0.000   5.151
  128        1.600   3.546   0.000   5.146
  129        1.601   3.553   0.000   5.154
  130        1.602   3.555   0.000   5.156
  131        1.599   3.564   0.000   5.163
  132        1.599   3.566   0.000   5.165
  133        1.600   3.549   0.000   5.149
  134        1.600   3.549   0.000   5.149
  135        1.600   3.551   0.000   5.151
  136        1.600   3.549   0.000   5.148
  137        1.602   3.553   0.000   5.155
  138        1.602   3.553   0.000   5.155
  139        1.598   3.565   0.000   5.164
  140        1.598   3.566   0.000   5.165
  141        1.600   3.550   0.000   5.151
  142        1.600   3.549   0.000   5.149
  143        1.600   3.550   0.000   5.150
  144        1.600   3.549   0.000   5.149
  145        1.602   3.553   0.000   5.155
  146        1.602   3.549   0.000   5.151
  147        1.598   3.565   0.000   5.163
  148        1.598   3.565   0.000   5.164
  149        1.600   3.550   0.000   5.150
  150        1.600   3.548   0.000   5.148
  151        1.600   3.549   0.000   5.149
  152        1.600   3.549   0.000   5.149
  153        1.602   3.549   0.000   5.151
  154        1.602   3.553   0.000   5.155
  155        1.598   3.566   0.000   5.165
  156        1.598   3.565   0.000   5.164
  157        1.600   3.551   0.000   5.151
  158        1.600   3.548   0.000   5.148
  159        1.600   3.548   0.000   5.148
  160        1.600   3.548   0.000   5.149
  161        1.602   3.554   0.000   5.156
  162        1.601   3.556   0.000   5.157
  163        1.598   3.563   0.000   5.162
  164        1.599   3.564   0.000   5.163
  165        1.600   3.552   0.000   5.152
  166        1.600   3.546   0.000   5.146
  167        1.600   3.546   0.000   5.146
  168        1.600   3.548   0.000   5.148
  169        1.602   3.556   0.000   5.158
  170        1.601   3.553   0.000   5.154
  171        1.599   3.566   0.000   5.165
  172        1.598   3.561   0.000   5.159
  173        1.600   3.549   0.000   5.149
  174        1.600   3.549   0.000   5.149
  175        1.600   3.549   0.000   5.149
  176        1.600   3.546   0.000   5.146
  177        1.602   3.554   0.000   5.156
  178        1.601   3.556   0.000   5.157
  179        1.599   3.565   0.000   5.163
  180        1.599   3.564   0.000   5.163
  181        0.658   1.017   0.000   1.675
  182        0.658   1.018   0.000   1.676
  183        0.658   1.017   0.000   1.675
  184        0.657   1.014   0.000   1.671
  185        0.656   1.012   0.000   1.668
  186        0.658   1.018   0.000   1.676
  187        0.657   1.017   0.000   1.675
  188        0.658   1.020   0.000   1.678
  189        0.658   1.020   0.000   1.678
  190        0.658   1.018   0.000   1.676
  191        0.658   1.018   0.000   1.676
  192        0.658   1.017   0.000   1.675
  193        0.658   1.019   0.000   1.676
  194        0.658   1.017   0.000   1.675
  195        0.658   1.018   0.000   1.676
  196        0.656   1.012   0.000   1.668
  197        0.657   1.014   0.000   1.671
  198        0.658   1.017   0.000   1.675
  199        0.658   1.018   0.000   1.675
  200        0.658   1.019   0.000   1.676
  201        0.658   1.017   0.000   1.675
  202        0.657   1.014   0.000   1.671
  203        0.656   1.012   0.000   1.668
  204        0.658   1.018   0.000   1.676
  205        0.657   1.017   0.000   1.675
  206        0.658   1.020   0.000   1.678
  207        0.658   1.020   0.000   1.678
  208        0.658   1.018   0.000   1.676
  209        0.658   1.019   0.000   1.676
  210        0.658   1.017   0.000   1.675
  211        0.658   1.018   0.000   1.676
  212        0.658   1.017   0.000   1.675
  213        0.658   1.018   0.000   1.676
  214        0.656   1.012   0.000   1.668
  215        0.657   1.014   0.000   1.671
  216        0.658   1.018   0.000   1.675
--------------------------------------------------
tot        272.385 577.349 217.0781066.812



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.019   0.072   3.257   3.349
    2        0.019   0.072   3.257   3.348
    3        0.019   0.072   3.264   3.356
    4        0.019   0.072   3.253   3.345
    5        0.019   0.072   3.265   3.356
    6        0.019   0.072   3.260   3.351
    7        0.019   0.072   3.262   3.354
    8        0.019   0.072   3.266   3.358
    9        0.019   0.072   3.265   3.356
   10        0.019   0.072   3.262   3.353
   11        0.019   0.072   3.266   3.358
   12        0.019   0.072   3.265   3.356
   13        0.019   0.072   3.254   3.346
   14        0.019   0.072   3.264   3.355
   15        0.019   0.072   3.258   3.349
   16        0.019   0.072   3.259   3.351
   17        0.019   0.072   3.256   3.348
   18        0.019   0.072   3.264   3.356
   19        0.019   0.072   3.257   3.348
   20        0.019   0.072   3.256   3.348
   21        0.019   0.072   3.265   3.356
   22        0.019   0.072   3.254   3.345
   23        0.019   0.072   3.265   3.356
   24        0.019   0.072   3.260   3.351
   25        0.019   0.072   3.263   3.354
   26        0.019   0.072   3.266   3.357
   27        0.019   0.072   3.264   3.356
   28        0.019   0.072   3.262   3.354
   29        0.019   0.072   3.267   3.359
   30        0.019   0.072   3.264   3.356
   31        0.019   0.072   3.254   3.345
   32        0.019   0.072   3.264   3.356
   33        0.019   0.072   3.258   3.350
   34        0.019   0.072   3.258   3.349
   35        0.019   0.072   3.256   3.348
   36        0.019   0.072   3.264   3.355
   37        0.006   0.104   0.000   0.110
   38        0.007   0.114   0.000   0.122
   39        0.006   0.104   0.000   0.111
   40        0.007   0.113   0.000   0.120
   41        0.009   0.039   0.000   0.048
   42        0.009   0.039   0.000   0.048
   43        0.012   0.123   0.000   0.134
   44        0.012   0.124   0.000   0.136
   45        0.006   0.104   0.000   0.110
   46        0.007   0.115   0.000   0.122
   47        0.006   0.104   0.000   0.110
   48        0.007   0.113   0.000   0.121
   49        0.009   0.040   0.000   0.048
   50        0.009   0.037   0.000   0.046
   51        0.012   0.123   0.000   0.134
   52        0.012   0.124   0.000   0.136
   53        0.006   0.103   0.000   0.110
   54        0.007   0.114   0.000   0.121
   55        0.006   0.104   0.000   0.111
   56        0.007   0.114   0.000   0.121
   57        0.009   0.038   0.000   0.047
   58        0.009   0.037   0.000   0.046
   59        0.012   0.123   0.000   0.135
   60        0.012   0.124   0.000   0.136
   61        0.006   0.101   0.000   0.108
   62        0.007   0.113   0.000   0.120
   63        0.006   0.102   0.000   0.108
   64        0.007   0.112   0.000   0.119
   65        0.009   0.036   0.000   0.045
   66        0.009   0.036   0.000   0.045
   67        0.012   0.124   0.000   0.136
   68        0.012   0.124   0.000   0.136
   69        0.006   0.102   0.000   0.108
   70        0.007   0.113   0.000   0.121
   71        0.006   0.101   0.000   0.107
   72        0.007   0.113   0.000   0.120
   73        0.009   0.036   0.000   0.045
   74        0.009   0.035   0.000   0.044
   75        0.012   0.123   0.000   0.135
   76        0.012   0.124   0.000   0.136
   77        0.006   0.101   0.000   0.107
   78        0.007   0.112   0.000   0.119
   79        0.006   0.101   0.000   0.108
   80        0.007   0.113   0.000   0.121
   81        0.009   0.035   0.000   0.043
   82        0.009   0.036   0.000   0.045
   83        0.012   0.124   0.000   0.136
   84        0.012   0.123   0.000   0.135
   85        0.006   0.105   0.000   0.111
   86        0.007   0.113   0.000   0.120
   87        0.006   0.104   0.000   0.110
   88        0.007   0.114   0.000   0.121
   89        0.009   0.037   0.000   0.046
   90        0.009   0.039   0.000   0.048
   91        0.012   0.124   0.000   0.136
   92        0.012   0.123   0.000   0.135
   93        0.006   0.105   0.000   0.111
   94        0.007   0.114   0.000   0.121
   95        0.006   0.103   0.000   0.110
   96        0.007   0.114   0.000   0.122
   97        0.009   0.039   0.000   0.047
   98        0.009   0.038   0.000   0.047
   99        0.012   0.124   0.000   0.136
  100        0.012   0.123   0.000   0.135
  101        0.006   0.104   0.000   0.110
  102        0.007   0.113   0.000   0.120
  103        0.006   0.104   0.000   0.110
  104        0.007   0.115   0.000   0.122
  105        0.009   0.037   0.000   0.046
  106        0.009   0.039   0.000   0.048
  107        0.012   0.125   0.000   0.136
  108        0.012   0.123   0.000   0.134
  109        0.006   0.104   0.000   0.110
  110        0.007   0.115   0.000   0.122
  111        0.006   0.104   0.000   0.111
  112        0.007   0.113   0.000   0.120
  113        0.009   0.039   0.000   0.048
  114        0.009   0.039   0.000   0.048
  115        0.012   0.123   0.000   0.134
  116        0.012   0.124   0.000   0.136
  117        0.006   0.104   0.000   0.110
  118        0.007   0.115   0.000   0.122
  119        0.006   0.104   0.000   0.110
  120        0.007   0.113   0.000   0.120
  121        0.009   0.040   0.000   0.048
  122        0.009   0.037   0.000   0.046
  123        0.012   0.123   0.000   0.134
  124        0.012   0.124   0.000   0.136
  125        0.006   0.103   0.000   0.110
  126        0.007   0.114   0.000   0.121
  127        0.006   0.104   0.000   0.111
  128        0.007   0.114   0.000   0.121
  129        0.009   0.038   0.000   0.047
  130        0.009   0.037   0.000   0.046
  131        0.012   0.123   0.000   0.135
  132        0.012   0.124   0.000   0.136
  133        0.006   0.101   0.000   0.108
  134        0.007   0.113   0.000   0.120
  135        0.006   0.102   0.000   0.108
  136        0.007   0.112   0.000   0.119
  137        0.009   0.036   0.000   0.045
  138        0.009   0.036   0.000   0.045
  139        0.012   0.124   0.000   0.136
  140        0.012   0.124   0.000   0.136
  141        0.006   0.102   0.000   0.108
  142        0.007   0.113   0.000   0.121
  143        0.006   0.101   0.000   0.107
  144        0.007   0.113   0.000   0.120
  145        0.009   0.036   0.000   0.045
  146        0.009   0.035   0.000   0.044
  147        0.012   0.123   0.000   0.135
  148        0.012   0.124   0.000   0.136
  149        0.006   0.101   0.000   0.107
  150        0.007   0.112   0.000   0.119
  151        0.006   0.101   0.000   0.108
  152        0.007   0.113   0.000   0.121
  153        0.009   0.035   0.000   0.044
  154        0.009   0.036   0.000   0.045
  155        0.012   0.124   0.000   0.136
  156        0.012   0.123   0.000   0.135
  157        0.006   0.105   0.000   0.111
  158        0.007   0.113   0.000   0.120
  159        0.006   0.104   0.000   0.111
  160        0.007   0.114   0.000   0.121
  161        0.009   0.037   0.000   0.046
  162        0.009   0.039   0.000   0.048
  163        0.012   0.124   0.000   0.136
  164        0.012   0.123   0.000   0.135
  165        0.006   0.105   0.000   0.111
  166        0.007   0.114   0.000   0.121
  167        0.006   0.103   0.000   0.110
  168        0.007   0.114   0.000   0.122
  169        0.009   0.039   0.000   0.047
  170        0.009   0.038   0.000   0.047
  171        0.012   0.124   0.000   0.136
  172        0.012   0.123   0.000   0.134
  173        0.006   0.104   0.000   0.110
  174        0.007   0.113   0.000   0.120
  175        0.006   0.104   0.000   0.110
  176        0.007   0.115   0.000   0.122
  177        0.009   0.037   0.000   0.046
  178        0.009   0.039   0.000   0.048
  179        0.012   0.125   0.000   0.136
  180        0.012   0.123   0.000   0.134
  181        0.012   0.027   0.000   0.039
  182        0.012   0.027   0.000   0.039
  183        0.012   0.027   0.000   0.039
  184        0.012   0.027   0.000   0.039
  185        0.012   0.027   0.000   0.039
  186        0.012   0.027   0.000   0.039
  187        0.012   0.028   0.000   0.039
  188        0.012   0.027   0.000   0.039
  189        0.012   0.027   0.000   0.039
  190        0.012   0.027   0.000   0.039
  191        0.012   0.027   0.000   0.039
  192        0.012   0.028   0.000   0.039
  193        0.012   0.027   0.000   0.039
  194        0.012   0.027   0.000   0.039
  195        0.012   0.027   0.000   0.039
  196        0.012   0.027   0.000   0.039
  197        0.012   0.027   0.000   0.039
  198        0.012   0.027   0.000   0.039
  199        0.012   0.027   0.000   0.039
  200        0.012   0.027   0.000   0.039
  201        0.012   0.027   0.000   0.039
  202        0.012   0.027   0.000   0.039
  203        0.012   0.027   0.000   0.039
  204        0.012   0.027   0.000   0.039
  205        0.012   0.028   0.000   0.039
  206        0.012   0.028   0.000   0.039
  207        0.012   0.027   0.000   0.039
  208        0.012   0.027   0.000   0.039
  209        0.012   0.027   0.000   0.039
  210        0.012   0.028   0.000   0.039
  211        0.012   0.027   0.000   0.039
  212        0.012   0.027   0.000   0.039
  213        0.012   0.027   0.000   0.039
  214        0.012   0.027   0.000   0.039
  215        0.012   0.027   0.000   0.039
  216        0.012   0.027   0.000   0.039
--------------------------------------------------
tot          2.348  17.182 117.394 136.925

    CHARGE:  cpu time      0.1038: real time      0.1038
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      0.9924: real time      0.9939
    STRESS:  cpu time      7.4421: real time      7.4482
    FORCOR:  cpu time      1.1401: real time      1.1407
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3187.95435  3187.95435  3187.95435
  Ewald  -22407.84100-17586.00398-18963.38720    -0.03334    -0.05910   969.48103
  Hartree  8583.98759 10857.42233 10470.56857    -0.10112    -0.06734   521.67018
  E(xc)   -6631.55067 -6631.89497 -6632.68739    -0.00074     0.00149     5.47012
  Local   -5060.44540-12151.50393-10363.96551     0.14880     0.13458 -1592.20345
  n-local -2824.18502 -2791.63954 -2794.29862     0.00837     0.00255   -14.83313
  augment  2441.22190  2428.62137  2419.21227    -0.00262    -0.00206    12.25389
  Kinetic 22706.24317 22702.24726 22678.24399    -0.00201    -0.00523   101.62044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.61508    15.20289     1.64047     0.01735     0.00490     3.45908
  in kB      -2.69539     8.87910     0.95810     0.01013     0.00286     2.02024
  external pressure =        2.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2743.26
      direct lattice vectors                 reciprocal lattice vectors
    11.784192093 -0.000001593  0.269060729     0.084900608  0.000000020 -0.001802859
    -0.000003774 15.872362027 -0.000005148     0.000000008  0.063002595  0.000000020
     0.311593170 -0.000004669 14.673607718    -0.001556769  0.000000022  0.068182624

  length of vectors
    11.787263337 15.872362027 14.676915677     0.084919748  0.063002595  0.068200394


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E+02 0.351E+02 0.734E+01   0.102E+02 -.351E+02 -.754E+01   0.149E+01 -.120E+00 0.180E+00   -.103E-02 0.206E-03 0.124E-02
   -.121E+02 -.369E+02 0.707E+01   0.106E+02 0.370E+02 -.721E+01   0.152E+01 0.996E-01 0.195E+00   -.451E-04 -.150E-02 0.164E-02
   -.122E+02 0.358E+02 0.637E+01   0.108E+02 -.358E+02 -.656E+01   0.147E+01 -.126E+00 0.207E+00   0.607E-03 -.736E-03 0.155E-02
   -.128E+02 -.363E+02 0.801E+01   0.112E+02 0.363E+02 -.820E+01   0.152E+01 0.105E+00 0.188E+00   -.174E-03 -.158E-02 0.167E-02
   -.114E+02 0.352E+02 0.574E+01   0.996E+01 -.352E+02 -.584E+01   0.149E+01 -.115E+00 0.189E+00   0.138E-03 0.428E-03 0.229E-02
   -.133E+02 -.369E+02 0.662E+01   0.119E+02 0.370E+02 -.686E+01   0.151E+01 0.104E+00 0.232E+00   0.166E-02 -.825E-03 0.217E-02
   -.118E+02 0.410E+02 0.776E+01   0.104E+02 -.411E+02 -.795E+01   0.146E+01 -.122E+00 0.227E+00   0.391E-03 0.163E-02 0.160E-02
   -.118E+02 -.410E+02 0.648E+01   0.104E+02 0.410E+02 -.668E+01   0.145E+01 0.124E+00 0.256E+00   0.122E-02 -.901E-03 0.224E-02
   -.119E+02 0.403E+02 0.689E+01   0.106E+02 -.403E+02 -.714E+01   0.143E+01 -.111E+00 0.258E+00   0.146E-02 0.183E-02 0.179E-02
   -.119E+02 -.409E+02 0.784E+01   0.104E+02 0.410E+02 -.803E+01   0.146E+01 0.125E+00 0.224E+00   0.679E-03 -.128E-02 0.145E-02
   -.118E+02 0.410E+02 0.645E+01   0.104E+02 -.410E+02 -.664E+01   0.145E+01 -.123E+00 0.257E+00   0.116E-02 0.831E-03 0.153E-02
   -.119E+02 -.402E+02 0.680E+01   0.106E+02 0.402E+02 -.705E+01   0.144E+01 0.109E+00 0.258E+00   0.104E-02 -.170E-02 0.114E-02
   -.129E+02 0.363E+02 0.806E+01   0.114E+02 -.364E+02 -.825E+01   0.153E+01 -.109E+00 0.187E+00   0.343E-03 0.153E-02 0.146E-02
   -.113E+02 -.352E+02 0.582E+01   0.991E+01 0.352E+02 -.593E+01   0.149E+01 0.112E+00 0.192E+00   -.751E-04 -.897E-04 0.217E-02
   -.133E+02 0.369E+02 0.662E+01   0.119E+02 -.371E+02 -.685E+01   0.150E+01 -.100E+00 0.232E+00   0.141E-02 0.767E-03 0.190E-02
   -.117E+02 -.352E+02 0.727E+01   0.102E+02 0.352E+02 -.747E+01   0.149E+01 0.126E+00 0.181E+00   -.721E-03 -.498E-03 0.122E-02
   -.120E+02 0.370E+02 0.709E+01   0.106E+02 -.371E+02 -.724E+01   0.152E+01 -.100E+00 0.197E+00   -.335E-03 0.111E-02 0.214E-02
   -.123E+02 -.360E+02 0.623E+01   0.109E+02 0.360E+02 -.642E+01   0.147E+01 0.128E+00 0.208E+00   0.596E-03 0.850E-03 0.172E-02
   -.117E+02 0.351E+02 0.732E+01   0.102E+02 -.351E+02 -.752E+01   0.149E+01 -.120E+00 0.180E+00   -.658E-03 -.386E-04 0.122E-02
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 -----------------------------------------------------------------------------------------------
   0.463E+02 0.180E-01 0.465E+02   -.137E-11 -.220E-12 -.371E-12   -.472E+02 -.222E-01 -.507E+02   0.586E-01 0.355E-03 0.285E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57464      3.52162      2.22640        -0.111841     -0.093466     -0.026681
      4.57345      1.76541      4.73657        -0.052009      0.166077      0.039750
      1.67129      3.52098      7.11770         0.008429     -0.138721      0.016699
      4.67684      1.76499      9.63127        -0.084394      0.166196     -0.001786
      1.77949      3.52057     12.00226        -0.012819     -0.098118      0.092172
      4.77631      1.76435     14.52375         0.030011      0.206456     -0.006623
      1.57681      8.82247      2.22449        -0.002296     -0.155250      0.025525
      4.57356      7.04872      4.73868         0.012454      0.178292      0.051045
      1.67708      8.82255      7.11913         0.058750     -0.130109     -0.002640
      4.67900      7.05017      9.62871        -0.011236      0.152179      0.023915
      1.78326      8.82353     12.00823         0.015318     -0.177873      0.053974
      4.77878      7.04997     14.52310         0.065841      0.125014     -0.000671
      1.57495     14.10733      2.22744        -0.082926     -0.168329     -0.008582
      4.56944     12.35199      4.73302        -0.008842      0.093191      0.083777
      1.67417     14.10793      7.11970         0.032517     -0.205866     -0.004903
      4.67627     12.35052      9.63030        -0.108601      0.101868     -0.020004
      1.78294     14.10696     12.00621        -0.050188     -0.169234      0.041680
      4.77318     12.35126     14.52158         0.007603      0.144923      0.022432
      7.46657      3.52170      2.36082        -0.107561     -0.097781     -0.026089
     10.46550      1.76528      4.87098        -0.051033      0.167237      0.042493
      7.56339      3.52101      7.25228         0.006561     -0.137202      0.017814
     10.56895      1.76502      9.76592        -0.082870      0.164411     -0.006304
      7.67144      3.52059     12.13676        -0.009035     -0.099728      0.091978
     10.66812      1.76423     14.65828         0.035978      0.210505     -0.005977
      7.46869      8.82245      2.35905         0.004262     -0.155215      0.024476
     10.46535      7.04876      4.87333         0.024594      0.175044      0.045546
      7.56899      8.82235      7.25373         0.065948     -0.124291     -0.006338
     10.57078      7.04995      9.76323        -0.000353      0.156813      0.026516
      7.67512      8.82372     12.14274         0.023559     -0.182949      0.053196
     10.67067      7.04985     14.65777         0.070777      0.129097     -0.002899
      7.46692     14.10731      2.36192        -0.078356     -0.166659     -0.005759
     10.46152     12.35203      4.86749        -0.009807      0.089858      0.084168
      7.56624     14.10800      7.25412         0.033836     -0.208239     -0.002523
     10.56837     12.35069      9.76493        -0.106254      0.098358     -0.024981
      7.67520     14.10700     12.14074        -0.052530     -0.171101      0.040952
     10.66510     12.35125     14.65613         0.014410      0.142755      0.021020
      1.43328      3.76039      3.97896         0.013921     -0.007710      0.153182
      1.66938      1.79997      1.77575         0.012832     -0.249875      0.050590
      4.32057      1.52598      1.60003         0.074042      0.048560      0.182344
      4.67550      3.48742      4.28915        -0.017582      0.276080      0.006248
     11.70344      0.61159      4.47179         0.284632     -0.328263     -0.139396
      2.80840      4.67910      1.81950         0.224396      0.225410     -0.105054
      0.13780      4.15021      1.36409        -0.186160      0.103025     -0.211950
      3.13457      1.14904      3.87639        -0.251649     -0.135585     -0.172190
      1.53366      3.75710      8.87316         0.003180     -0.011771      0.113948
      1.77150      1.79580      6.66484         0.064014     -0.207051      0.084717
      4.42786      1.52459      6.48651        -0.002173      0.023861      0.218063
      4.77376      3.48726      9.18382         0.002593      0.278789      0.019291
     11.80397      0.60965      9.36311         0.277888     -0.331569     -0.134713
      2.91109      4.67731      6.71250         0.173231      0.220007     -0.079801
      0.23998      4.14929      6.25289        -0.215308      0.115220     -0.131639
      3.23784      1.15036      8.76814        -0.223346     -0.134013     -0.224607
      1.64290      3.75985     13.75921        -0.062166      0.002369      0.119120
      1.88103      1.79673     11.55539        -0.013116     -0.212357      0.044142
      4.53160      1.52610     11.38080         0.047065      0.027736      0.197983
      4.87692      3.48884     14.07135         0.074342      0.261947      0.063248
     11.91201      0.61402     14.25500         0.237216     -0.357852     -0.095001
      3.01824      4.67735     11.59812         0.187948      0.237345     -0.097204
      0.34296      4.15055     11.14605        -0.218084      0.110784     -0.123856
      3.34291      1.15035     13.65745        -0.266838     -0.156714     -0.171067
      1.43748      9.07737      3.97223         0.014645     -0.038588      0.207065
      1.68376      7.09933      1.77656        -0.014305     -0.232144      0.031845
      4.32816      6.79567      1.59737         0.062629      0.050357      0.189175
      4.68246      8.77240      4.28866         0.011611      0.235092      0.038037
     11.71367      5.90301      4.46646         0.219723     -0.290970     -0.119253
      2.82145      9.97132      1.81796         0.224055      0.305380     -0.115476
      0.14153      9.45018      1.36599        -0.263115      0.120584     -0.171234
      3.14003      6.42285      3.87774        -0.278390     -0.136552     -0.153546
      1.53809      9.07700      8.86699         0.060209     -0.051620      0.189522
      1.78490      7.09875      6.66836         0.006593     -0.225509      0.046977
      4.43174      6.79158      6.48678         0.046664      0.060225      0.188099
      4.78542      8.77306      9.18049        -0.011424      0.235137      0.031880
     11.81541      5.90095      9.35671         0.223228     -0.304213     -0.118029
      2.92763      9.96711      6.70840         0.194776      0.370536     -0.066647
      0.24778      9.45184      6.25445        -0.279028      0.130102     -0.195845
      3.24329      6.42248      8.77036        -0.259518     -0.119082     -0.176541
      1.64135      9.08082     13.75642         0.048335     -0.058005      0.183591
      1.89223      7.09986     11.55819         0.010654     -0.233239      0.039803
      4.53917      6.79538     11.37636         0.016713      0.040768      0.207835
      4.88697      8.77366     14.07257        -0.002254      0.224024      0.042618
     11.92144      5.90548     14.24664         0.194020     -0.377562     -0.061360
      3.03137      9.96930     11.60144         0.220964      0.290630     -0.118666
      0.34974      9.44938     11.14744        -0.280829      0.137772     -0.158921
      3.34979      6.42043     13.65854        -0.282427     -0.129796     -0.193788
      1.42914     14.34616      3.97689         0.063342     -0.032787      0.192364
      1.67183     12.38490      1.77949         0.007165     -0.275290      0.023223
      4.32376     12.11489      1.60356         0.006480      0.012620      0.110675
      4.67139     14.07533      4.28587        -0.017554      0.218617      0.042338
     11.70040     11.19535      4.46324         0.188430     -0.243642     -0.094152
      2.80999     15.26280      1.82460         0.275832      0.328671     -0.133740
      0.13601     14.72208      1.36409        -0.222820      0.132106     -0.223785
      3.13341     11.72176      3.87662        -0.224531     -0.112756     -0.126772
      1.53028     14.34635      8.86909         0.072575     -0.046066      0.195715
      1.77512     12.38393      6.66784         0.072197     -0.273070      0.056368
      4.43297     12.11236      6.48925        -0.059408     -0.001960      0.130648
      4.77109     14.07308      9.17961         0.017993      0.233811      0.057065
     11.80250     11.19329      9.35808         0.220541     -0.224068     -0.103562
      2.91754     15.25800      6.71668         0.247777      0.368220     -0.097641
      0.24152     14.72197      6.25323        -0.276864      0.159217     -0.169596
      3.23933     11.72190      8.76785        -0.178320     -0.099647     -0.204901
      1.63765     14.34783     13.75604        -0.001998     -0.026029      0.219941
      1.88523     12.38499     11.55841        -0.015517     -0.278145      0.011166
      4.53518     12.11159     11.38361         0.016640      0.009100      0.137488
      4.87340     14.07651     14.06857         0.063996      0.204053      0.087522
     11.90488     11.19498     14.25090         0.173688     -0.214500     -0.082621
      3.02116     15.26036     11.60703         0.285906      0.330707     -0.138127
      0.34440     14.72381     11.14607        -0.252353      0.135431     -0.173916
      3.34197     11.72316     13.65709        -0.221978     -0.118099     -0.133788
      7.32531      3.76039      4.11329         0.015731     -0.007929      0.156048
      7.56152      1.80000      1.91035         0.012145     -0.250093      0.050059
     10.21254      1.52595      1.73450         0.076109      0.048636      0.183206
     10.56758      3.48723      4.42370        -0.015805      0.280215      0.007214
      5.81146      0.61154      4.33730         0.281892     -0.323378     -0.139627
      8.70032      4.67912      1.95411         0.226580      0.224984     -0.105555
      6.03006      4.15016      1.49860        -0.191095      0.104482     -0.215211
      9.02675      1.14910      4.01082        -0.253614     -0.136560     -0.169938
      7.42561      3.75716      9.00796         0.003706     -0.011873      0.108711
      7.66362      1.79571      6.79928         0.065626     -0.203837      0.086310
     10.32000      1.52450      6.62092        -0.000881      0.024613      0.218392
     10.66583      3.48725      9.31820         0.006229      0.279788      0.020413
      5.91173      0.60979      9.22851         0.282080     -0.338625     -0.134171
      8.80330      4.67756      6.84713         0.170278      0.212037     -0.080637
      6.13187      4.14942      6.38734        -0.209761      0.112879     -0.128918
      9.12994      1.15033      8.90265        -0.222057     -0.133284     -0.222195
      7.53487      3.75990     13.89376        -0.056428     -0.000443      0.116762
      7.77325      1.79665     11.68997        -0.018341     -0.207110      0.042861
     10.42345      1.52616     11.51527         0.052438      0.029197      0.198292
     10.76895      3.48884     14.20593         0.074609      0.261208      0.063118
      6.01995      0.61389     14.12052         0.237820     -0.354154     -0.095269
      8.91026      4.67737     11.73265         0.187643      0.236360     -0.096424
      6.23501      4.15054     11.28060        -0.219773      0.111786     -0.120363
      9.23508      1.15049     13.79179        -0.269991     -0.158134     -0.167155
      7.32947      9.07737      4.10684         0.016909     -0.039419      0.205898
      7.57602      7.09911      1.91111        -0.018154     -0.225784      0.032029
     10.22009      6.79558      1.73186         0.067094      0.050847      0.191399
     10.57455      8.77223      4.42325         0.013180      0.239626      0.037502
      5.82151      5.90294      4.33194         0.224586     -0.291042     -0.122269
      8.71363      9.97140      1.95245         0.219626      0.301539     -0.114922
      6.03357      9.45017      1.50045        -0.263964      0.120710     -0.168813
      9.03231      6.42296      4.01230        -0.284717     -0.139567     -0.156378
      7.43008      9.07704      9.00128         0.060684     -0.052789      0.194344
      7.67711      7.09868      6.80299         0.003541     -0.225229      0.045345
     10.32371      6.79157      6.62096         0.047858      0.060300      0.196957
     10.67754      8.77314      9.31505        -0.011760      0.231114      0.032415
      5.92308      5.90093      9.22224         0.226917     -0.304779     -0.119224
      8.81971      9.96698      6.84287         0.192120      0.373849     -0.062263
      6.13994      9.45171      6.38904        -0.282328      0.131565     -0.199104
      9.13552      6.42248      8.90471        -0.263116     -0.119804     -0.172584
      7.53336      9.08088     13.89095         0.049388     -0.058548      0.183322
      7.78434      7.09967     11.69266         0.010374     -0.225739      0.042088
     10.43119      6.79534     11.51097         0.020312      0.041434      0.206144
     10.77908      8.77357     14.20705        -0.000891      0.224066      0.043642
      6.02934      5.90529     14.11216         0.193640     -0.373338     -0.062480
      8.92352      9.96961     11.73595         0.217274      0.281156     -0.119143
      6.24186      9.44942     11.28176        -0.282804      0.136836     -0.154131
      9.24196      6.42047     13.79314        -0.286204     -0.131645     -0.194737
      7.32128     14.34610      4.11123         0.057163     -0.030521      0.198040
      7.56391     12.38506      1.91409         0.007482     -0.279275      0.021242
     10.21591     12.11490      1.73791         0.005442      0.012403      0.115484
     10.56361     14.07544      4.42036        -0.020264      0.215111      0.041440
      5.80808     11.19544      4.32873         0.192223     -0.248760     -0.093561
      8.70204     15.26269      1.95921         0.276356      0.331723     -0.133604
      6.02825     14.72203      1.49866        -0.227307      0.133698     -0.224705
      9.02535     11.72163      4.01106        -0.220314     -0.110624     -0.124643
      7.42248     14.34631      9.00371         0.071945     -0.045721      0.193996
      7.66711     12.38381      6.80227         0.074473     -0.271099      0.059541
     10.32511     12.11236      6.62395        -0.060882     -0.001941      0.127234
     10.66330     14.07278      9.31431         0.015678      0.242475      0.053289
      5.91065     11.19288      9.22355         0.214474     -0.209707     -0.105931
      8.80966     15.25810      6.85120         0.247179      0.364948     -0.098319
      6.13356     14.72198      6.38778        -0.277010      0.159195     -0.171104
      9.13172     11.72206      8.90263        -0.185704     -0.102466     -0.211309
      7.52968     14.34783     13.89057        -0.000338     -0.026558      0.220081
      7.77735     12.38495     11.69290        -0.014445     -0.275007      0.012745
     10.42726     12.11163     11.51762         0.015851      0.008279      0.150480
     10.76537     14.07637     14.20314         0.066203      0.208593      0.086383
      6.01274     11.19492     14.11643         0.175436     -0.212643     -0.084113
      8.91319     15.26060     11.74158         0.286605      0.325570     -0.139488
      6.23648     14.72379     11.28079        -0.252176      0.136004     -0.179090
      9.23416     11.72320     13.79158        -0.224133     -0.118533     -0.136376
     11.85523      4.35030      4.92962         0.042919     -0.134001      0.061438
      2.96061      0.94242      2.28570        -0.048964      0.097659      0.064832
     11.95581      4.34859      9.82313         0.039706     -0.116665      0.039908
      3.06626      0.94113      7.17569        -0.050778      0.098747      0.036692
     12.06240      4.34818     14.71125         0.039464     -0.073091      0.064873
      3.17124      0.94027     12.06734        -0.028574      0.123597      0.028966
     11.85424      9.64618      4.93138         0.002698     -0.113111      0.034441
      2.96271      6.22683      2.28734        -0.011890      0.130110      0.023630
     11.95661      9.64548      9.82600        -0.011322     -0.127420      0.023996
      3.06493      6.22723      7.17897        -0.017915      0.080354      0.016510
     12.05866      9.64532     14.71747        -0.011031     -0.084958      0.014381
      3.17191      6.22623     12.06654         0.005577      0.116595      0.030945
     11.85359     14.93181      4.93236        -0.034962     -0.114832      0.029060
      2.96183     11.52365      2.28469         0.037889      0.116183      0.036348
     11.95480     14.93000      9.82445        -0.055635     -0.095928      0.058831
      3.06850     11.52415      7.17243         0.036772      0.077347      0.070641
     12.06012     14.93104     14.71432        -0.049500     -0.100719      0.034770
      3.17275     11.52195     12.06477         0.044604      0.136866      0.059175
      5.96323      4.35028      4.79498         0.041189     -0.134627      0.065370
      8.85271      0.94240      2.42026        -0.051716      0.095495      0.061881
      6.06352      4.34870      9.68878         0.043329     -0.119580      0.036235
      8.95850      0.94115      7.31027        -0.054426      0.100417      0.034461
      6.17043      4.34813     14.57665         0.034763     -0.072544      0.068568
      9.06333      0.94032     12.20187        -0.030236      0.123820      0.027196
      5.96214      9.64617      4.79687         0.001703     -0.109506      0.036244
      8.85487      6.22678      2.42194        -0.014103      0.128787      0.024386
      6.06447      9.64548      9.69148        -0.010308     -0.133226      0.019789
      8.95709      6.22730      7.31355        -0.018358      0.079301      0.011047
      6.16654      9.64537     14.58296        -0.010995     -0.086476      0.013806
      9.06411      6.22624     12.20116         0.000293      0.115500      0.029582
      5.96137     14.93190      4.79785        -0.030800     -0.121596      0.026228
      8.85396     11.52374      2.41911         0.036947      0.114004      0.037882
      6.06279     14.92998      9.68994        -0.058670     -0.094156      0.060353
      8.96058     11.52420      7.30718         0.036669      0.072610      0.067455
      6.16804     14.93105     14.57991        -0.048554     -0.102119      0.031740
      9.06499     11.52202     12.19928         0.042044      0.139558      0.057848
 -----------------------------------------------------------------------------------
    total drift:                               -0.816843     -0.003851     -4.167716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2066.85631294 eV

  energy  without entropy=    -2066.85630240  energy(sigma->0) =    -2066.85630767

 d Force = 0.1409527E+00[ 0.491E-01, 0.233E+00]  d Energy = 0.2070288E+00-0.661E-01
 d Force = 0.2083383E+03[ 0.208E+03, 0.209E+03]  d Ewald  = 0.3796945E+03-0.171E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8805: real time      2.8822


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0916
    FEWALD:  cpu time      0.0105: real time      0.0105
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23188.41 KBytes
  max/ min on nodes  :       5797.16       5797.05

    ORTHCH:  cpu time      0.7850: real time      0.7857
     LOOP+:  cpu time    187.6700: real time    188.0407


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1092: real time      1.1097
    SETDIJ:  cpu time      1.7437: real time      1.7444
     EDDAV:  cpu time     11.3628: real time     11.3733
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.3396: real time      0.3400
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5584: real time     14.5705

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2417229E+00  (-0.4015550E+01)
 number of electron    1295.9999957 magnetization     143.9999984
 augmentation part      229.9934655 magnetization     101.9663242

 Broyden mixing:
  rms(total) = 0.34149E+00    rms(broyden)= 0.34114E+00
  rms(prec ) = 0.35583E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29823.35217523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.02622705
  PAW double counting   =    190447.94039425  -191327.13884421
  entropy T*S    EENTRO =        -0.00000814
  eigenvalues    EBANDS =     -8098.84220645
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.09802234 eV

  energy without entropy =    -2067.09801420  energy(sigma->0) =    -2067.09801827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1369
    SETDIJ:  cpu time      1.7529: real time      1.7539
    EDDIAG:  cpu time      2.2543: real time      2.2563
  RMM-DIIS:  cpu time      8.4474: real time      8.4562
    ORTHCH:  cpu time      0.5823: real time      0.5823
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3370: real time      0.3375
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.4994: real time     14.5253

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) : 0.1420595E-01  (-0.9003437E-01)
 number of electron    1295.9999957 magnetization     143.9999984
 augmentation part      230.6881566 magnetization     101.8253740

 Broyden mixing:
  rms(total) = 0.34604E+00    rms(broyden)= 0.34600E+00
  rms(prec ) = 0.35402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4063
  0.4063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29776.73576425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.94346077
  PAW double counting   =    190522.88669976  -191398.90571350
  entropy T*S    EENTRO =        -0.00000765
  eigenvalues    EBANDS =     -8146.54108192
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08381639 eV

  energy without entropy =    -2067.08380875  energy(sigma->0) =    -2067.08381257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1543: real time      1.1688
    SETDIJ:  cpu time      1.7490: real time      1.7499
    EDDIAG:  cpu time      2.2650: real time      2.2664
  RMM-DIIS:  cpu time      8.7403: real time      8.7479
    ORTHCH:  cpu time      0.5774: real time      0.5775
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3364: real time      0.3372
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8249: real time     14.8501

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.8942678E-02  (-0.2393740E-01)
 number of electron    1295.9999957 magnetization     143.9999983
 augmentation part      230.2353004 magnetization     101.9370362

 Broyden mixing:
  rms(total) = 0.21315E+00    rms(broyden)= 0.21311E+00
  rms(prec ) = 0.21800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.9818  0.3500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29770.37925531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94058716
  PAW double counting   =    190527.82181040  -191405.68273862
  entropy T*S    EENTRO =        -0.00000715
  eigenvalues    EBANDS =     -8150.06174594
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.09275907 eV

  energy without entropy =    -2067.09275192  energy(sigma->0) =    -2067.09275550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1656: real time      1.1819
    SETDIJ:  cpu time      1.7550: real time      1.7555
    EDDIAG:  cpu time      2.2583: real time      2.2599
  RMM-DIIS:  cpu time      9.0192: real time      9.0269
    ORTHCH:  cpu time      0.5764: real time      0.5765
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3373: real time      0.3380
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.1145: real time     15.1413

 eigenvalue-minimisations  :  3886
 total energy-change (2. order) : 0.7664424E-02  (-0.6396379E-02)
 number of electron    1295.9999957 magnetization     143.9999982
 augmentation part      230.5265030 magnetization     101.9179999

 Broyden mixing:
  rms(total) = 0.83718E-01    rms(broyden)= 0.83689E-01
  rms(prec ) = 0.85467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  1.5058  0.7197  0.3252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29758.05403752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.13347078
  PAW double counting   =    190466.00693579  -191343.17151436
  entropy T*S    EENTRO =        -0.00000596
  eigenvalues    EBANDS =     -8163.26853377
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08509465 eV

  energy without entropy =    -2067.08508869  energy(sigma->0) =    -2067.08509167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1367
    SETDIJ:  cpu time      1.7485: real time      1.7492
    EDDIAG:  cpu time      2.2676: real time      2.2688
  RMM-DIIS:  cpu time      8.6290: real time      8.6363
    ORTHCH:  cpu time      0.5854: real time      0.5861
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3360: real time      0.3360
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.6888: real time     14.7157

 eigenvalue-minimisations  :  3701
 total energy-change (2. order) : 0.3620566E-03  (-0.1308844E-02)
 number of electron    1295.9999957 magnetization     143.9999982
 augmentation part      230.4914867 magnetization     101.9294956

 Broyden mixing:
  rms(total) = 0.60520E-01    rms(broyden)= 0.60504E-01
  rms(prec ) = 0.61132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9323
  1.7551  1.0841  0.3241  0.5660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29758.78049270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.17415678
  PAW double counting   =    190407.31401120  -191284.68166736
  entropy T*S    EENTRO =        -0.00000575
  eigenvalues    EBANDS =     -8162.37932516
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08473259 eV

  energy without entropy =    -2067.08472684  energy(sigma->0) =    -2067.08472972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1204: real time      1.1365
    SETDIJ:  cpu time      1.7524: real time      1.7529
    EDDIAG:  cpu time      2.2968: real time      2.2990
  RMM-DIIS:  cpu time      8.5321: real time      8.5392
    ORTHCH:  cpu time      0.5831: real time      0.5840
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3382: real time      0.3382
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6257: real time     14.6526

 eigenvalue-minimisations  :  3637
 total energy-change (2. order) :-0.2883930E-03  (-0.3857415E-03)
 number of electron    1295.9999957 magnetization     143.9999982
 augmentation part      230.4617541 magnetization     101.9472341

 Broyden mixing:
  rms(total) = 0.40265E-01    rms(broyden)= 0.40250E-01
  rms(prec ) = 0.40868E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9134
  1.8095  1.2925  0.3295  0.5677  0.5677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29761.09613692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.37039073
  PAW double counting   =    190368.58583790  -191246.36145743
  entropy T*S    EENTRO =        -0.00000567
  eigenvalues    EBANDS =     -8159.85223998
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08502098 eV

  energy without entropy =    -2067.08501531  energy(sigma->0) =    -2067.08501815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1369
    SETDIJ:  cpu time      1.7474: real time      1.7482
    EDDIAG:  cpu time      2.2759: real time      2.2771
  RMM-DIIS:  cpu time      8.3319: real time      8.3390
    ORTHCH:  cpu time      0.5817: real time      0.5819
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3364: real time      0.3364
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.3994: real time     14.4225

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1486887E-03  (-0.9603293E-04)
 number of electron    1295.9999957 magnetization     143.9999981
 augmentation part      230.4775487 magnetization     101.9465706

 Broyden mixing:
  rms(total) = 0.26898E-01    rms(broyden)= 0.26877E-01
  rms(prec ) = 0.27204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9336
  2.0030  1.5375  0.7374  0.6402  0.3259  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29761.89631396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.47074661
  PAW double counting   =    190347.13006896  -191224.86899759
  entropy T*S    EENTRO =        -0.00000566
  eigenvalues    EBANDS =     -8159.18925842
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08516967 eV

  energy without entropy =    -2067.08516401  energy(sigma->0) =    -2067.08516684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1370
    SETDIJ:  cpu time      1.7479: real time      1.7484
    EDDIAG:  cpu time      2.2524: real time      2.2548
  RMM-DIIS:  cpu time      7.6319: real time      7.6385
    ORTHCH:  cpu time      0.5787: real time      0.5794
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3383: real time      0.3383
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     13.6739: real time     13.6995

 eigenvalue-minimisations  :  3004
 total energy-change (2. order) :-0.1242585E-03  (-0.4371039E-04)
 number of electron    1295.9999957 magnetization     143.9999981
 augmentation part      230.4796335 magnetization     101.9482353

 Broyden mixing:
  rms(total) = 0.10752E-01    rms(broyden)= 0.10703E-01
  rms(prec ) = 0.10840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0299
  2.5544  1.3311  1.3311  0.7051  0.6219  0.3307  0.3352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29762.18987730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.45957064
  PAW double counting   =    190328.59284111  -191206.30352731
  entropy T*S    EENTRO =        -0.00000555
  eigenvalues    EBANDS =     -8158.91288590
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08529393 eV

  energy without entropy =    -2067.08528838  energy(sigma->0) =    -2067.08529115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1257: real time      1.1375
    SETDIJ:  cpu time      1.7561: real time      1.7570
    EDDIAG:  cpu time      2.2537: real time      2.2557
  RMM-DIIS:  cpu time      6.4017: real time      6.4081
    ORTHCH:  cpu time      0.5842: real time      0.5843
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     12.1221: real time     12.1432

 eigenvalue-minimisations  :  2318
 total energy-change (2. order) :-0.5480449E-04  (-0.1368658E-04)
 number of electron    1295.9999957 magnetization     143.9999981
 augmentation part      230.4796335 magnetization     101.9482353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3195.20937771
  Ewald energy   TEWEN  =    -59144.24282189
  -Hartree energ DENC   =    -29761.62316163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.40021353
  PAW double counting   =    190308.65414670  -191186.32649954
  entropy T*S    EENTRO =        -0.00000557
  eigenvalues    EBANDS =     -8159.45863262
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.08534873 eV

  energy without entropy =    -2067.08534316  energy(sigma->0) =    -2067.08534595


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.8142       2 -54.8147       3 -54.8078       4 -54.8159       5 -54.8091
       6 -54.8092       7 -54.8165       8 -54.8147       9 -54.8096      10 -54.8170
      11 -54.8148      12 -54.8095      13 -54.8162      14 -54.8096      15 -54.8099
      16 -54.8138      17 -54.8147      18 -54.8084      19 -54.8144      20 -54.8148
      21 -54.8076      22 -54.8160      23 -54.8092      24 -54.8091      25 -54.8163
      26 -54.8148      27 -54.8097      28 -54.8167      29 -54.8148      30 -54.8094
      31 -54.8163      32 -54.8093      33 -54.8098      34 -54.8141      35 -54.8149
      36 -54.8083      37 -77.2255      38 -77.0664      39 -77.2371      40 -77.0707
      41 -77.5365      42 -77.5296      43 -77.0217      44 -77.0337      45 -77.2143
      46 -77.0444      47 -77.2365      48 -77.0711      49 -77.5345      50 -77.5139
      51 -77.0336      52 -77.0313      53 -77.2085      54 -77.0547      55 -77.2388
      56 -77.0525      57 -77.5211      58 -77.5186      59 -77.0299      60 -77.0409
      61 -77.2465      62 -77.0713      63 -77.2422      64 -77.0650      65 -77.5370
      66 -77.5383      67 -77.0348      68 -77.0362      69 -77.2423      70 -77.0603
      71 -77.2430      72 -77.0732      73 -77.5378      74 -77.5233      75 -77.0368
      76 -77.0341      77 -77.2431      78 -77.0651      79 -77.2468      80 -77.0609
      81 -77.5231      82 -77.5374      83 -77.0365      84 -77.0377      85 -77.2392
      86 -77.0709      87 -77.2137      88 -77.0569      89 -77.5191      90 -77.5345
      91 -77.0311      92 -77.0313      93 -77.2392      94 -77.0548      95 -77.2118
      96 -77.0629      97 -77.5291      98 -77.5233      99 -77.0435     100 -77.0208
     101 -77.2373     102 -77.0709     103 -77.2226     104 -77.0450     105 -77.5152
     106 -77.5364     107 -77.0343     108 -77.0351     109 -77.2262     110 -77.0665
     111 -77.2374     112 -77.0709     113 -77.5358     114 -77.5302     115 -77.0231
     116 -77.0346     117 -77.2133     118 -77.0437     119 -77.2366     120 -77.0712
     121 -77.5348     122 -77.5131     123 -77.0325     124 -77.0310     125 -77.2084
     126 -77.0545     127 -77.2395     128 -77.0518     129 -77.5212     130 -77.5186
     131 -77.0305     132 -77.0422     133 -77.2462     134 -77.0705     135 -77.2428
     136 -77.0656     137 -77.5373     138 -77.5372     139 -77.0350     140 -77.0376
     141 -77.2436     142 -77.0610     143 -77.2449     144 -77.0717     145 -77.5389
     146 -77.5230     147 -77.0375     148 -77.0353     149 -77.2431     150 -77.0639
     151 -77.2465     152 -77.0604     153 -77.5230     154 -77.5363     155 -77.0372
     156 -77.0387     157 -77.2398     158 -77.0717     159 -77.2147     160 -77.0563
     161 -77.5200     162 -77.5349     163 -77.0322     164 -77.0304     165 -77.2383
     166 -77.0541     167 -77.2104     168 -77.0649     169 -77.5279     170 -77.5230
     171 -77.0436     172 -77.0221     173 -77.2371     174 -77.0710     175 -77.2249
     176 -77.0453     177 -77.5155     178 -77.5368     179 -77.0342     180 -77.0360
     181 -90.1082     182 -90.1015     183 -90.1061     184 -90.1117     185 -90.1187
     186 -90.1026     187 -90.1046     188 -90.0968     189 -90.0974     190 -90.0987
     191 -90.0980     192 -90.1038     193 -90.1015     194 -90.1063     195 -90.1019
     196 -90.1183     197 -90.1116     198 -90.1078     199 -90.1075     200 -90.1017
     201 -90.1057     202 -90.1112     203 -90.1183     204 -90.1017     205 -90.1046
     206 -90.0964     207 -90.0968     208 -90.0981     209 -90.0975     210 -90.1034
     211 -90.1021     212 -90.1064     213 -90.1021     214 -90.1189     215 -90.1112
     216 -90.1079



 E-fermi :   0.9673     XC(G=0): -10.1729     alpha+bet : -9.1332

 Fermi energy:         0.9672547155

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.8419      1.00000
      2     -19.7075      1.00000
      3     -19.7021      1.00000
      4     -19.6850      1.00000
      5     -19.6701      1.00000
      6     -19.6205      1.00000
      7     -19.6204      1.00000
      8     -19.5742      1.00000
      9     -19.5693      1.00000
     10     -19.5618      1.00000
     11     -19.5614      1.00000
     12     -19.5609      1.00000
     13     -19.5541      1.00000
     14     -19.5539      1.00000
     15     -19.5538      1.00000
     16     -19.5450      1.00000
     17     -19.5447      1.00000
     18     -19.5117      1.00000
     19     -19.5115      1.00000
     20     -19.4878      1.00000
     21     -19.4875      1.00000
     22     -19.4798      1.00000
     23     -19.4795      1.00000
     24     -19.4534      1.00000
     25     -19.4530      1.00000
     26     -19.4410      1.00000
     27     -19.4403      1.00000
     28     -19.4245      1.00000
     29     -19.4142      1.00000
     30     -19.4112      1.00000
     31     -19.4075      1.00000
     32     -19.4006      1.00000
     33     -19.4003      1.00000
     34     -19.3919      1.00000
     35     -19.3838      1.00000
     36     -19.3557      1.00000
     37     -18.5817      1.00000
     38     -18.5719      1.00000
     39     -18.5553      1.00000
     40     -18.5458      1.00000
     41     -18.5427      1.00000
     42     -18.5341      1.00000
     43     -18.5039      1.00000
     44     -18.4761      1.00000
     45     -18.4758      1.00000
     46     -18.4706      1.00000
     47     -18.4702      1.00000
     48     -18.4669      1.00000
     49     -18.4664      1.00000
     50     -18.4603      1.00000
     51     -18.4598      1.00000
     52     -18.4483      1.00000
     53     -18.4475      1.00000
     54     -18.4458      1.00000
     55     -18.4418      1.00000
     56     -18.4414      1.00000
     57     -18.4355      1.00000
     58     -18.3859      1.00000
     59     -18.3857      1.00000
     60     -18.3826      1.00000
     61     -18.3753      1.00000
     62     -18.3686      1.00000
     63     -18.3665      1.00000
     64     -18.3662      1.00000
     65     -18.3656      1.00000
     66     -18.3517      1.00000
     67     -18.3513      1.00000
     68     -18.2966      1.00000
     69     -18.2840      1.00000
     70     -18.2776      1.00000
     71     -18.2737      1.00000
     72     -18.2637      1.00000
     73     -18.2635      1.00000
     74     -18.2549      1.00000
     75     -18.2176      1.00000
     76     -18.2173      1.00000
     77     -18.2148      1.00000
     78     -18.2143      1.00000
     79     -18.2000      1.00000
     80     -18.1993      1.00000
     81     -18.1965      1.00000
     82     -18.1940      1.00000
     83     -18.1911      1.00000
     84     -18.1817      1.00000
     85     -18.1807      1.00000
     86     -18.1757      1.00000
     87     -18.1746      1.00000
     88     -18.1673      1.00000
     89     -18.1671      1.00000
     90     -18.1482      1.00000
     91     -18.1480      1.00000
     92     -18.1444      1.00000
     93     -18.1441      1.00000
     94     -18.1414      1.00000
     95     -18.1409      1.00000
     96     -18.1404      1.00000
     97     -18.1378      1.00000
     98     -18.1375      1.00000
     99     -18.1373      1.00000
    100     -18.1335      1.00000
    101     -18.1332      1.00000
    102     -18.1287      1.00000
    103     -18.1270      1.00000
    104     -18.1263      1.00000
    105     -18.1217      1.00000
    106     -18.1186      1.00000
    107     -18.1180      1.00000
    108     -18.1176      1.00000
    109     -18.1106      1.00000
    110     -18.1097      1.00000
    111     -18.1091      1.00000
    112     -18.1044      1.00000
    113     -18.0985      1.00000
    114     -18.0980      1.00000
    115     -18.0898      1.00000
    116     -18.0885      1.00000
    117     -18.0852      1.00000
    118     -18.0847      1.00000
    119     -18.0753      1.00000
    120     -18.0748      1.00000
    121     -18.0674      1.00000
    122     -18.0626      1.00000
    123     -18.0612      1.00000
    124     -18.0608      1.00000
    125     -18.0575      1.00000
    126     -18.0571      1.00000
    127     -18.0530      1.00000
    128     -18.0524      1.00000
    129     -18.0520      1.00000
    130     -18.0478      1.00000
    131     -18.0475      1.00000
    132     -18.0474      1.00000
    133     -18.0431      1.00000
    134     -18.0268      1.00000
    135     -18.0263      1.00000
    136     -18.0225      1.00000
    137     -18.0225      1.00000
    138     -18.0155      1.00000
    139     -18.0146      1.00000
    140     -18.0056      1.00000
    141     -18.0045      1.00000
    142     -18.0038      1.00000
    143     -17.9939      1.00000
    144     -17.9667      1.00000
    145      -6.9989      1.00000
    146      -6.9924      1.00000
    147      -6.9921      1.00000
    148      -6.9910      1.00000
    149      -6.9865      1.00000
    150      -6.9849      1.00000
    151      -6.9832      1.00000
    152      -6.9826      1.00000
    153      -6.9806      1.00000
    154      -6.9777      1.00000
    155      -6.9551      1.00000
    156      -6.9505      1.00000
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    750       1.3928      0.00000
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    752       1.4286      0.00000
    753       1.4293      0.00000
    754       1.4336      0.00000
    755       1.4402      0.00000
    756       1.4779      0.00000
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    761       7.4966      0.00000
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    764       8.3170      0.00000
    765       8.3260      0.00000
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    767       8.3391      0.00000
    768       8.5413      0.00000
    769       8.5414      0.00000
    770       8.6741      0.00000
    771       8.6743      0.00000
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    774       8.7890      0.00000
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    776       9.0704      0.00000
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    792       9.9979      0.00000
    793      10.0004      0.00000
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    795      10.0065      0.00000
    796      10.3908      0.00000
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    798      10.3973      0.00000
    799      10.3982      0.00000
    800      10.3986      0.00000
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    830      10.8040      0.00000
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    893      12.0814      0.00000
    894      12.1112      0.00000
    895      12.1417      0.00000
    896      12.1530      0.00000
 Fermi energy:         0.9672547155

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6313      1.00000
      2     -19.4936      1.00000
      3     -19.4902      1.00000
      4     -19.4726      1.00000
      5     -19.4582      1.00000
      6     -19.4042      1.00000
      7     -19.4041      1.00000
      8     -19.3579      1.00000
      9     -19.3550      1.00000
     10     -19.3480      1.00000
     11     -19.3477      1.00000
     12     -19.3456      1.00000
     13     -19.3403      1.00000
     14     -19.3321      1.00000
     15     -19.3319      1.00000
     16     -19.3248      1.00000
     17     -19.3246      1.00000
     18     -19.2943      1.00000
     19     -19.2941      1.00000
     20     -19.2687      1.00000
     21     -19.2684      1.00000
     22     -19.2627      1.00000
     23     -19.2624      1.00000
     24     -19.2307      1.00000
     25     -19.2303      1.00000
     26     -19.2209      1.00000
     27     -19.2203      1.00000
     28     -19.2051      1.00000
     29     -19.1904      1.00000
     30     -19.1783      1.00000
     31     -19.1757      1.00000
     32     -19.1722      1.00000
     33     -19.1682      1.00000
     34     -19.1608      1.00000
     35     -19.1572      1.00000
     36     -19.1286      1.00000
     37     -18.4325      1.00000
     38     -18.4250      1.00000
     39     -18.3802      1.00000
     40     -18.3724      1.00000
     41     -18.3677      1.00000
     42     -18.3611      1.00000
     43     -18.3214      1.00000
     44     -18.2923      1.00000
     45     -18.2922      1.00000
     46     -18.2853      1.00000
     47     -18.2850      1.00000
     48     -18.2778      1.00000
     49     -18.2773      1.00000
     50     -18.2692      1.00000
     51     -18.2690      1.00000
     52     -18.2583      1.00000
     53     -18.2577      1.00000
     54     -18.2546      1.00000
     55     -18.2541      1.00000
     56     -18.2447      1.00000
     57     -18.2344      1.00000
     58     -18.1791      1.00000
     59     -18.1786      1.00000
     60     -18.1783      1.00000
     61     -18.1731      1.00000
     62     -18.1728      1.00000
     63     -18.1727      1.00000
     64     -18.1649      1.00000
     65     -18.1626      1.00000
     66     -18.1581      1.00000
     67     -18.1577      1.00000
     68     -18.1091      1.00000
     69     -18.0968      1.00000
     70     -18.0815      1.00000
     71     -18.0768      1.00000
     72     -18.0761      1.00000
     73     -18.0022      1.00000
     74     -18.0021      1.00000
     75     -17.9500      1.00000
     76     -17.9498      1.00000
     77     -17.9443      1.00000
     78     -17.9438      1.00000
     79     -17.9319      1.00000
     80     -17.9306      1.00000
     81     -17.9268      1.00000
     82     -17.9262      1.00000
     83     -17.9167      1.00000
     84     -17.9157      1.00000
     85     -17.9129      1.00000
     86     -17.9103      1.00000
     87     -17.9074      1.00000
     88     -17.8838      1.00000
     89     -17.8836      1.00000
     90     -17.8678      1.00000
     91     -17.8676      1.00000
     92     -17.8598      1.00000
     93     -17.8596      1.00000
     94     -17.8586      1.00000
     95     -17.8583      1.00000
     96     -17.8534      1.00000
     97     -17.8530      1.00000
     98     -17.8512      1.00000
     99     -17.8469      1.00000
    100     -17.8455      1.00000
    101     -17.8451      1.00000
    102     -17.8417      1.00000
    103     -17.8396      1.00000
    104     -17.8390      1.00000
    105     -17.8348      1.00000
    106     -17.8294      1.00000
    107     -17.8293      1.00000
    108     -17.8181      1.00000
    109     -17.8177      1.00000
    110     -17.8148      1.00000
    111     -17.8077      1.00000
    112     -17.8036      1.00000
    113     -17.7991      1.00000
    114     -17.7937      1.00000
    115     -17.7867      1.00000
    116     -17.7851      1.00000
    117     -17.7842      1.00000
    118     -17.7838      1.00000
    119     -17.7824      1.00000
    120     -17.7788      1.00000
    121     -17.7668      1.00000
    122     -17.7573      1.00000
    123     -17.7515      1.00000
    124     -17.7514      1.00000
    125     -17.7491      1.00000
    126     -17.7470      1.00000
    127     -17.7440      1.00000
    128     -17.7392      1.00000
    129     -17.7390      1.00000
    130     -17.7357      1.00000
    131     -17.7333      1.00000
    132     -17.7330      1.00000
    133     -17.7318      1.00000
    134     -17.7103      1.00000
    135     -17.7100      1.00000
    136     -17.7076      1.00000
    137     -17.7074      1.00000
    138     -17.6993      1.00000
    139     -17.6984      1.00000
    140     -17.6899      1.00000
    141     -17.6894      1.00000
    142     -17.6830      1.00000
    143     -17.6723      1.00000
    144     -17.6431      1.00000
    145      -6.4752      1.00000
    146      -6.4644      1.00000
    147      -6.4517      1.00000
    148      -6.3579      1.00000
    149      -6.3575      1.00000
    150      -6.3505      1.00000
    151      -6.3472      1.00000
    152      -6.3425      1.00000
    153      -6.3403      1.00000
    154      -6.3361      1.00000
    155      -6.3253      1.00000
    156      -6.3248      1.00000
    157      -6.3239      1.00000
    158      -6.3015      1.00000
    159      -6.2904      1.00000
    160      -6.2866      1.00000
    161      -6.2808      1.00000
    162      -6.2782      1.00000
    163      -6.2714      1.00000
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    165      -6.2689      1.00000
    166      -6.2642      1.00000
    167      -6.2640      1.00000
    168      -6.2580      1.00000
    169      -6.2576      1.00000
    170      -6.2457      1.00000
    171      -6.2382      1.00000
    172      -6.2380      1.00000
    173      -6.2312      1.00000
    174      -6.2306      1.00000
    175      -6.2147      1.00000
    176      -6.2071      1.00000
    177      -6.1831      1.00000
    178      -6.1830      1.00000
    179      -6.1689      1.00000
    180      -6.1684      1.00000
    181      -5.0102      1.00000
    182      -4.9377      1.00000
    183      -4.9321      1.00000
    184      -4.8542      1.00000
    185      -4.8541      1.00000
    186      -4.8412      1.00000
    187      -4.8411      1.00000
    188      -4.8323      1.00000
    189      -4.8319      1.00000
    190      -4.8281      1.00000
    191      -4.8278      1.00000
    192      -4.8234      1.00000
    193      -4.8231      1.00000
    194      -4.8147      1.00000
    195      -4.8140      1.00000
    196      -4.8096      1.00000
    197      -4.8092      1.00000
    198      -4.7824      1.00000
    199      -4.7762      1.00000
    200      -4.7626      1.00000
    201      -4.7621      1.00000
    202      -4.7619      1.00000
    203      -4.7617      1.00000
    204      -4.7595      1.00000
    205      -4.7582      1.00000
    206      -4.7416      1.00000
    207      -4.7414      1.00000
    208      -4.7412      1.00000
    209      -4.7319      1.00000
    210      -4.7314      1.00000
    211      -4.7311      1.00000
    212      -4.7005      1.00000
    213      -4.6971      1.00000
    214      -4.6971      1.00000
    215      -4.6925      1.00000
    216      -4.6807      1.00000
    217      -4.5783      1.00000
    218      -4.5768      1.00000
    219      -4.5703      1.00000
    220      -4.5698      1.00000
    221      -4.5625      1.00000
    222      -4.5622      1.00000
    223      -4.5398      1.00000
    224      -4.5393      1.00000
    225      -4.5369      1.00000
    226      -4.5351      1.00000
    227      -4.4974      1.00000
    228      -4.4925      1.00000
    229      -4.4922      1.00000
    230      -4.4919      1.00000
    231      -4.4889      1.00000
    232      -4.4872      1.00000
    233      -4.4832      1.00000
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    235      -4.4823      1.00000
    236      -4.4811      1.00000
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    238      -4.4771      1.00000
    239      -4.4759      1.00000
    240      -4.4753      1.00000
    241      -4.4698      1.00000
    242      -4.4695      1.00000
    243      -4.4663      1.00000
    244      -4.4657      1.00000
    245      -4.4258      1.00000
    246      -4.4182      1.00000
    247      -4.3888      1.00000
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    250      -4.3656      1.00000
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    253      -4.2956      1.00000
    254      -4.2951      1.00000
    255      -4.2435      1.00000
    256      -4.2431      1.00000
    257      -4.2251      1.00000
    258      -4.2242      1.00000
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    261      -4.2180      1.00000
    262      -4.2126      1.00000
    263      -4.2109      1.00000
    264      -4.2089      1.00000
    265      -4.2034      1.00000
    266      -4.2021      1.00000
    267      -4.1989      1.00000
    268      -4.1919      1.00000
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    270      -4.1772      1.00000
    271      -4.1771      1.00000
    272      -4.1380      1.00000
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    276      -4.1286      1.00000
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    289      -3.3495      1.00000
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    300      -3.1964      1.00000
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    573      -0.2259      1.00000
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    577       2.5818      0.00000
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    579       2.5846      0.00000
    580       2.5846      0.00000
    581       2.6107      0.00000
    582       2.6123      0.00000
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    585       2.6153      0.00000
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    587       2.6377      0.00000
    588       2.6414      0.00000
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    590       2.6465      0.00000
    591       2.6521      0.00000
    592       2.6542      0.00000
    593       2.6560      0.00000
    594       2.6561      0.00000
    595       2.6588      0.00000
    596       2.6592      0.00000
    597       2.6623      0.00000
    598       2.6624      0.00000
    599       2.6635      0.00000
    600       2.6636      0.00000
    601       2.6802      0.00000
    602       2.6818      0.00000
    603       2.6818      0.00000
    604       2.6825      0.00000
    605       2.6826      0.00000
    606       2.6884      0.00000
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    608       2.7042      0.00000
    609       2.7042      0.00000
    610       2.7061      0.00000
    611       2.7061      0.00000
    612       2.7077      0.00000
    613       2.7078      0.00000
    614       2.7090      0.00000
    615       2.7119      0.00000
    616       2.7152      0.00000
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    618       2.7171      0.00000
    619       2.7531      0.00000
    620       2.7533      0.00000
    621       2.7551      0.00000
    622       2.7555      0.00000
    623       2.7927      0.00000
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    628       2.8279      0.00000
    629       2.8341      0.00000
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    637       2.9078      0.00000
    638       2.9102      0.00000
    639       2.9104      0.00000
    640       2.9123      0.00000
    641       2.9124      0.00000
    642       2.9205      0.00000
    643       2.9205      0.00000
    644       2.9697      0.00000
    645       2.9883      0.00000
    646       2.9900      0.00000
    647       2.9905      0.00000
    648       2.9905      0.00000
    649       3.2356      0.00000
    650       3.2366      0.00000
    651       3.2432      0.00000
    652       3.2774      0.00000
    653       3.2791      0.00000
    654       3.2834      0.00000
    655       3.2835      0.00000
    656       3.3154      0.00000
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    658       3.3294      0.00000
    659       3.3308      0.00000
    660       3.3341      0.00000
    661       3.3343      0.00000
    662       3.3399      0.00000
    663       3.3400      0.00000
    664       3.3436      0.00000
    665       3.3444      0.00000
    666       3.3444      0.00000
    667       3.3452      0.00000
    668       3.3465      0.00000
    669       3.3486      0.00000
    670       3.3499      0.00000
    671       3.3517      0.00000
    672       3.3522      0.00000
    673       3.3523      0.00000
    674       3.3561      0.00000
    675       3.3562      0.00000
    676       3.3626      0.00000
    677       3.3626      0.00000
    678       3.3715      0.00000
    679       3.3990      0.00000
    680       3.3991      0.00000
    681       3.4006      0.00000
    682       3.4007      0.00000
    683       3.4007      0.00000
    684       3.4022      0.00000
    685       3.4030      0.00000
    686       3.4061      0.00000
    687       3.4384      0.00000
    688       3.4386      0.00000
    689       3.4450      0.00000
    690       3.4451      0.00000
    691       3.4532      0.00000
    692       3.4884      0.00000
    693       3.4886      0.00000
    694       3.4889      0.00000
    695       3.4908      0.00000
    696       3.4924      0.00000
    697       3.5010      0.00000
    698       3.5012      0.00000
    699       3.5047      0.00000
    700       3.5055      0.00000
    701       3.5071      0.00000
    702       3.5072      0.00000
    703       3.5197      0.00000
    704       3.5236      0.00000
    705       3.5346      0.00000
    706       3.5362      0.00000
    707       3.5369      0.00000
    708       3.5383      0.00000
    709       3.5600      0.00000
    710       3.5602      0.00000
    711       3.5682      0.00000
    712       3.5684      0.00000
    713       3.5811      0.00000
    714       3.5813      0.00000
    715       3.5814      0.00000
    716       3.5848      0.00000
    717       3.5859      0.00000
    718       3.5860      0.00000
    719       3.5973      0.00000
    720       3.5978      0.00000
    721       3.5998      0.00000
    722       3.6017      0.00000
    723       3.6153      0.00000
    724       3.6155      0.00000
    725       3.6259      0.00000
    726       3.6292      0.00000
    727       3.6357      0.00000
    728       3.6357      0.00000
    729       3.6429      0.00000
    730       3.6430      0.00000
    731       3.6524      0.00000
    732       3.6548      0.00000
    733       3.6555      0.00000
    734       3.6593      0.00000
    735       3.7069      0.00000
    736       3.7072      0.00000
    737       3.7116      0.00000
    738       3.7189      0.00000
    739       3.7190      0.00000
    740       3.7226      0.00000
    741       3.7227      0.00000
    742       3.7382      0.00000
    743       3.7430      0.00000
    744       3.7452      0.00000
    745       3.7488      0.00000
    746       3.7680      0.00000
    747       3.7681      0.00000
    748       3.7788      0.00000
    749       3.7824      0.00000
    750       3.7866      0.00000
    751       3.7931      0.00000
    752       3.8404      0.00000
    753       3.8406      0.00000
    754       3.8576      0.00000
    755       3.8598      0.00000
    756       3.8997      0.00000
    757       6.7381      0.00000
    758       7.8145      0.00000
    759       7.8276      0.00000
    760       7.8908      0.00000
    761       7.8977      0.00000
    762       8.4119      0.00000
    763       8.4121      0.00000
    764       8.7279      0.00000
    765       8.7365      0.00000
    766       8.7416      0.00000
    767       8.7505      0.00000
    768       8.9777      0.00000
    769       8.9778      0.00000
    770       9.0944      0.00000
    771       9.0946      0.00000
    772       9.1055      0.00000
    773       9.1056      0.00000
    774       9.1960      0.00000
    775       9.1965      0.00000
    776       9.5069      0.00000
    777       9.5071      0.00000
    778       9.5110      0.00000
    779       9.5113      0.00000
    780       9.6912      0.00000
    781       9.6919      0.00000
    782       9.7044      0.00000
    783       9.7049      0.00000
    784       9.8824      0.00000
    785       9.8969      0.00000
    786       9.9413      0.00000
    787       9.9527      0.00000
    788      10.1466      0.00000
    789      10.1595      0.00000
    790      10.1600      0.00000
    791      10.1694      0.00000
    792      10.4457      0.00000
    793      10.4463      0.00000
    794      10.4528      0.00000
    795      10.4573      0.00000
    796      10.8041      0.00000
    797      10.8046      0.00000
    798      10.8086      0.00000
    799      10.8091      0.00000
    800      10.8158      0.00000
    801      10.8172      0.00000
    802      10.8240      0.00000
    803      10.8934      0.00000
    804      10.8947      0.00000
    805      10.8959      0.00000
    806      10.9000      0.00000
    807      10.9063      0.00000
    808      10.9066      0.00000
    809      10.9185      0.00000
    810      10.9187      0.00000
    811      10.9665      0.00000
    812      10.9773      0.00000
    813      10.9846      0.00000
    814      10.9855      0.00000
    815      10.9909      0.00000
    816      10.9911      0.00000
    817      11.0700      0.00000
    818      11.0732      0.00000
    819      11.0736      0.00000
    820      11.0815      0.00000
    821      11.0997      0.00000
    822      11.0998      0.00000
    823      11.1070      0.00000
    824      11.1076      0.00000
    825      11.1174      0.00000
    826      11.1175      0.00000
    827      11.1273      0.00000
    828      11.1300      0.00000
    829      11.1438      0.00000
    830      11.1459      0.00000
    831      11.1539      0.00000
    832      11.1575      0.00000
    833      11.2283      0.00000
    834      11.2287      0.00000
    835      11.2656      0.00000
    836      11.2681      0.00000
    837      11.3732      0.00000
    838      11.3736      0.00000
    839      11.3838      0.00000
    840      11.3844      0.00000
    841      11.4090      0.00000
    842      11.4094      0.00000
    843      11.4104      0.00000
    844      11.4107      0.00000
    845      11.4330      0.00000
    846      11.4463      0.00000
    847      11.4492      0.00000
    848      11.4496      0.00000
    849      11.4684      0.00000
    850      11.4761      0.00000
    851      11.4777      0.00000
    852      11.4840      0.00000
    853      11.5267      0.00000
    854      11.5275      0.00000
    855      11.5472      0.00000
    856      11.5520      0.00000
    857      11.5525      0.00000
    858      11.5792      0.00000
    859      11.5803      0.00000
    860      11.5828      0.00000
    861      11.5836      0.00000
    862      11.5885      0.00000
    863      11.5891      0.00000
    864      11.6040      0.00000
    865      11.6042      0.00000
    866      11.6277      0.00000
    867      11.6385      0.00000
    868      11.6543      0.00000
    869      11.6570      0.00000
    870      11.7466      0.00000
    871      11.7492      0.00000
    872      11.7495      0.00000
    873      11.7531      0.00000
    874      11.8202      0.00000
    875      11.8240      0.00000
    876      11.9218      0.00000
    877      11.9332      0.00000
    878      12.0070      0.00000
    879      12.0072      0.00000
    880      12.0125      0.00000
    881      12.0130      0.00000
    882      12.0788      0.00000
    883      12.1299      0.00000
    884      12.1321      0.00000
    885      12.2253      0.00000
    886      12.2259      0.00000
    887      12.2880      0.00000
    888      12.3025      0.00000
    889      12.3030      0.00000
    890      12.4053      0.00000
    891      12.4353      0.00000
    892      12.4474      0.00000
    893      12.4580      0.00000
    894      12.4810      0.00000
    895      12.4953      0.00000
    896      12.5261      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.692  -0.067  -0.087  -0.048  -0.108 -11.083  -0.064  -0.083
 -0.067 -10.977   0.089  -0.148  -0.006  -0.064 -11.358   0.086
 -0.087   0.089 -10.621   0.045   0.103  -0.083   0.086 -11.014
 -0.048  -0.148   0.045 -10.832   0.062  -0.046  -0.143   0.043
 -0.108  -0.006   0.103   0.062 -10.802  -0.105  -0.007   0.100
-11.083  -0.064  -0.083  -0.046  -0.105 -11.436  -0.062  -0.080
 -0.064 -11.358   0.086  -0.143  -0.007  -0.062 -11.702   0.083
 -0.083   0.086 -11.014   0.043   0.100  -0.080   0.083 -11.369
 -0.046  -0.143   0.043 -11.218   0.060  -0.045  -0.139   0.042
 -0.105  -0.007   0.100   0.060 -11.189  -0.101  -0.007   0.097
 -0.001   0.005   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.002   0.009   0.006   0.011   0.003  -0.004   0.009   0.005
  0.026  -0.022   0.011   0.011   0.039   0.026  -0.022   0.011
  0.011   0.019   0.052  -0.007  -0.003   0.010   0.019   0.052
  0.039   0.011  -0.015  -0.028  -0.008   0.039   0.010  -0.015
  0.030  -0.029   0.015   0.015   0.051   0.030  -0.030   0.015
  0.015   0.024   0.064  -0.010  -0.004   0.014   0.024   0.065
  0.049   0.015  -0.016  -0.038  -0.012   0.049   0.014  -0.016
 pseudopotential strength for first ion, spin component:           2
 -7.766   0.072   0.267   0.117   0.056  -8.261   0.070   0.259
  0.072  -7.593  -0.070  -0.017   0.001   0.070  -8.093  -0.068
  0.267  -0.070  -7.908   0.004  -0.156   0.259  -0.068  -8.398
  0.117  -0.017   0.004  -7.648  -0.091   0.114  -0.016   0.004
  0.056   0.001  -0.156  -0.091  -7.652   0.054   0.002  -0.151
 -8.261   0.070   0.259   0.114   0.054  -8.713   0.068   0.250
  0.070  -8.093  -0.068  -0.016   0.002   0.068  -8.550  -0.066
  0.259  -0.068  -8.398   0.004  -0.151   0.250  -0.066  -8.847
  0.114  -0.016   0.004  -8.147  -0.088   0.111  -0.016   0.004
  0.054   0.002  -0.151  -0.088  -8.150   0.053   0.002  -0.146
  0.066  -0.015   0.010   0.008  -0.042   0.065  -0.015   0.010
  0.127  -0.029   0.020   0.016  -0.083   0.127  -0.029   0.020
 -0.011   0.033  -0.017  -0.008  -0.048  -0.009   0.031  -0.016
 -0.008  -0.004  -0.034   0.031   0.003  -0.008  -0.002  -0.030
 -0.023  -0.008   0.009   0.039   0.027  -0.020  -0.008   0.007
 -0.017   0.043  -0.022  -0.010  -0.064  -0.015   0.040  -0.021
 -0.010  -0.004  -0.046   0.040   0.003  -0.009  -0.003  -0.041
 -0.030  -0.010   0.014   0.050   0.034  -0.026  -0.009   0.012
 total augmentation occupancy for first ion, spin component:           1
 10.413   0.112   2.516  -1.647   1.935  -8.916   0.072  -1.700   1.971  -1.492  -0.610   0.105  -0.719  -0.210  -1.019   0.108
  0.112  10.843  -0.057  -0.283  -2.714   0.071  -8.645  -0.205   0.343   2.747  -0.109  -0.004   0.814  -0.409  -0.098  -0.115
  2.516  -0.057   9.317  -1.774  -1.461  -1.697  -0.204  -8.329   1.532   0.912   0.026  -0.037  -0.147  -1.298  -0.001   0.024
 -1.647  -0.283  -1.774  10.506   0.720   1.969   0.339   1.531  -8.408  -0.918  -0.253   0.026   0.008   0.497   0.797  -0.004
  1.935  -2.714  -1.461   0.720  11.404  -1.493   2.746   0.920  -0.917  -9.540   0.536  -0.037  -1.141   0.176   0.214   0.169
 -8.916   0.071  -1.697   1.969  -1.493   8.664  -0.250   0.973  -2.294   1.135   0.636  -0.120   0.748   0.188   1.130  -0.111
  0.072  -8.645  -0.204   0.339   2.746  -0.250   7.751   0.449  -0.412  -2.806   0.122  -0.005  -0.855   0.444   0.098   0.133
 -1.700  -0.205  -8.329   1.531   0.920   0.973   0.449   8.520  -1.361  -0.412  -0.038   0.035   0.165   1.415  -0.100  -0.029
  1.971   0.343   1.532  -8.408  -0.917  -2.294  -0.412  -1.361   7.605   1.133   0.279  -0.043  -0.000  -0.528  -0.862   0.000
 -1.492   2.747   0.912  -0.918  -9.540   1.135  -2.806  -0.412   1.133   8.952  -0.615   0.069   1.197  -0.157  -0.282  -0.192
 -0.610  -0.109   0.026  -0.253   0.536   0.636   0.122  -0.038   0.279  -0.615   3.336  -0.627   0.107   0.015  -0.010  -0.019
  0.105  -0.004  -0.037   0.026  -0.037  -0.120  -0.005   0.035  -0.043   0.069  -0.627   0.146  -0.023   0.001   0.002   0.005
 -0.719   0.814  -0.147   0.008  -1.141   0.748  -0.855   0.165  -0.000   1.197   0.107  -0.023   0.607   0.007   0.052  -0.101
 -0.210  -0.409  -1.298   0.497   0.176   0.188   0.444   1.415  -0.528  -0.157   0.015   0.001   0.007   0.521   0.046  -0.002
 -1.019  -0.098  -0.001   0.797   0.214   1.130   0.098  -0.100  -0.862  -0.282  -0.010   0.002   0.052   0.046   0.454  -0.008
  0.108  -0.115   0.024  -0.004   0.169  -0.111   0.133  -0.029   0.000  -0.192  -0.019   0.005  -0.101  -0.002  -0.008   0.020
  0.009   0.064   0.215  -0.058  -0.015  -0.011  -0.073  -0.245   0.072   0.015   0.000  -0.000  -0.002  -0.089  -0.007   0.000
  0.177  -0.000  -0.033  -0.121  -0.036  -0.204  -0.004   0.040   0.143   0.053   0.006  -0.001  -0.008  -0.007  -0.080   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.021   0.440   3.125  -0.212   2.164  -4.567  -0.311  -2.429   0.250  -1.742   0.010  -0.025  -0.282  -0.205  -0.173   0.025
  0.440   8.965  -0.627  -0.065  -1.418  -0.313  -6.044   0.467   0.078   1.197  -0.058  -0.019   0.284  -0.119  -0.110  -0.008
  3.125  -0.627   5.336  -1.658  -1.846  -2.428   0.458  -3.264   1.374   1.394  -0.051  -0.018  -0.082  -0.317  -0.178   0.008
 -0.212  -0.065  -1.658   8.468   0.154   0.260   0.077   1.370  -5.659  -0.205  -0.042  -0.020  -0.004   0.257   0.225  -0.006
  2.164  -1.418  -1.846   0.154   8.503  -1.750   1.196   1.404  -0.201  -5.734   0.081   0.064  -0.423   0.135  -0.011   0.022
 -4.567  -0.313  -2.428   0.260  -1.750   2.822   0.231   1.918  -0.218   1.389  -0.020   0.021   0.199   0.156   0.098  -0.017
 -0.311  -6.044   0.458   0.077   1.196   0.231   3.969  -0.360  -0.076  -0.967   0.044   0.015  -0.203   0.078   0.081   0.006
 -2.429   0.467  -3.264   1.370   1.404   1.918  -0.360   1.796  -1.101  -1.097   0.038   0.012   0.058   0.202   0.161  -0.008
  0.250   0.078   1.374  -5.659  -0.201  -0.218  -0.076  -1.101   3.687   0.176   0.021   0.014   0.002  -0.185  -0.152   0.003
 -1.742   1.197   1.394  -0.205  -5.734   1.389  -0.967  -1.097   0.176   3.759  -0.043  -0.048   0.303  -0.105   0.021  -0.018
  0.010  -0.058  -0.051  -0.042   0.081  -0.020   0.044   0.038   0.021  -0.043  -0.111   0.063  -0.015   0.002  -0.000   0.004
 -0.025  -0.019  -0.018  -0.020   0.064   0.021   0.015   0.012   0.014  -0.048   0.063  -0.014   0.003   0.002   0.001  -0.001
 -0.282   0.284  -0.082  -0.004  -0.423   0.199  -0.203   0.058   0.002   0.303  -0.015   0.003   0.048   0.001   0.002  -0.003
 -0.205  -0.119  -0.317   0.257   0.135   0.156   0.078   0.202  -0.185  -0.105   0.002   0.002   0.001   0.037   0.019  -0.001
 -0.173  -0.110  -0.178   0.225  -0.011   0.098   0.081   0.161  -0.152   0.021  -0.000   0.001   0.002   0.019   0.017   0.000
  0.025  -0.008   0.008  -0.006   0.022  -0.017   0.006  -0.008   0.003  -0.018   0.004  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.004   0.013  -0.005  -0.007  -0.008  -0.001  -0.006   0.004   0.005   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.002   0.001   0.002  -0.001   0.015   0.002  -0.002  -0.003   0.000  -0.011   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.505   0.797   6.022   7.323
    2        0.506   0.800   6.025   7.332
    3        0.503   0.793   6.018   7.315
    4        0.506   0.800   6.025   7.332
    5        0.504   0.794   6.019   7.316
    6        0.505   0.798   6.023   7.326
    7        0.505   0.798   6.023   7.327
    8        0.505   0.798   6.023   7.326
    9        0.505   0.796   6.021   7.322
   10        0.506   0.798   6.023   7.327
   11        0.505   0.798   6.023   7.326
   12        0.505   0.796   6.021   7.322
   13        0.506   0.800   6.025   7.331
   14        0.504   0.795   6.020   7.318
   15        0.506   0.799   6.024   7.329
   16        0.504   0.796   6.021   7.321
   17        0.506   0.801   6.025   7.332
   18        0.503   0.793   6.019   7.315
   19        0.505   0.797   6.022   7.324
   20        0.506   0.801   6.025   7.332
   21        0.503   0.793   6.018   7.314
   22        0.506   0.800   6.025   7.332
   23        0.504   0.794   6.019   7.316
   24        0.505   0.798   6.023   7.327
   25        0.505   0.798   6.023   7.327
   26        0.505   0.798   6.023   7.327
   27        0.505   0.796   6.021   7.322
   28        0.505   0.798   6.023   7.327
   29        0.505   0.797   6.023   7.325
   30        0.505   0.796   6.022   7.323
   31        0.506   0.800   6.025   7.332
   32        0.504   0.794   6.019   7.317
   33        0.506   0.799   6.024   7.328
   34        0.505   0.796   6.021   7.323
   35        0.506   0.801   6.025   7.332
   36        0.504   0.794   6.019   7.316
   37        1.600   3.547   0.000   5.147
   38        1.600   3.547   0.000   5.147
   39        1.600   3.549   0.000   5.149
   40        1.600   3.548   0.000   5.148
   41        1.601   3.554   0.000   5.155
   42        1.601   3.554   0.000   5.155
   43        1.598   3.561   0.000   5.159
   44        1.598   3.565   0.000   5.163
   45        1.600   3.546   0.000   5.146
   46        1.600   3.545   0.000   5.145
   47        1.600   3.547   0.000   5.147
   48        1.600   3.547   0.000   5.147
   49        1.601   3.554   0.000   5.155
   50        1.601   3.551   0.000   5.153
   51        1.598   3.564   0.000   5.162
   52        1.598   3.563   0.000   5.161
   53        1.600   3.544   0.000   5.144
   54        1.600   3.547   0.000   5.147
   55        1.600   3.548   0.000   5.149
   56        1.600   3.544   0.000   5.144
   57        1.601   3.551   0.000   5.152
   58        1.601   3.552   0.000   5.153
   59        1.598   3.563   0.000   5.162
   60        1.598   3.565   0.000   5.164
   61        1.600   3.547   0.000   5.147
   62        1.600   3.548   0.000   5.148
   63        1.600   3.548   0.000   5.149
   64        1.600   3.548   0.000   5.147
   65        1.601   3.550   0.000   5.152
   66        1.601   3.550   0.000   5.152
   67        1.598   3.564   0.000   5.163
   68        1.598   3.566   0.000   5.164
   69        1.600   3.548   0.000   5.149
   70        1.600   3.548   0.000   5.147
   71        1.600   3.548   0.000   5.148
   72        1.600   3.548   0.000   5.148
   73        1.601   3.550   0.000   5.152
   74        1.601   3.547   0.000   5.148
   75        1.598   3.565   0.000   5.163
   76        1.598   3.564   0.000   5.162
   77        1.600   3.548   0.000   5.148
   78        1.600   3.548   0.000   5.147
   79        1.600   3.547   0.000   5.147
   80        1.600   3.548   0.000   5.148
   81        1.601   3.547   0.000   5.148
   82        1.601   3.550   0.000   5.152
   83        1.598   3.565   0.000   5.164
   84        1.598   3.565   0.000   5.163
   85        1.600   3.549   0.000   5.149
   86        1.600   3.547   0.000   5.147
   87        1.600   3.546   0.000   5.146
   88        1.600   3.547   0.000   5.147
   89        1.601   3.552   0.000   5.153
   90        1.601   3.554   0.000   5.155
   91        1.598   3.563   0.000   5.161
   92        1.598   3.564   0.000   5.162
   93        1.600   3.549   0.000   5.149
   94        1.600   3.545   0.000   5.145
   95        1.600   3.544   0.000   5.144
   96        1.600   3.547   0.000   5.147
   97        1.601   3.553   0.000   5.155
   98        1.601   3.551   0.000   5.152
   99        1.598   3.566   0.000   5.164
  100        1.598   3.561   0.000   5.159
  101        1.600   3.547   0.000   5.147
  102        1.600   3.548   0.000   5.148
  103        1.600   3.547   0.000   5.147
  104        1.600   3.545   0.000   5.145
  105        1.601   3.552   0.000   5.153
  106        1.601   3.554   0.000   5.155
  107        1.598   3.565   0.000   5.163
  108        1.598   3.564   0.000   5.162
  109        1.600   3.547   0.000   5.147
  110        1.600   3.547   0.000   5.147
  111        1.600   3.549   0.000   5.149
  112        1.600   3.548   0.000   5.148
  113        1.601   3.554   0.000   5.155
  114        1.601   3.554   0.000   5.155
  115        1.598   3.561   0.000   5.159
  116        1.598   3.565   0.000   5.163
  117        1.600   3.546   0.000   5.146
  118        1.600   3.545   0.000   5.144
  119        1.600   3.547   0.000   5.147
  120        1.600   3.547   0.000   5.147
  121        1.601   3.554   0.000   5.155
  122        1.601   3.551   0.000   5.153
  123        1.598   3.564   0.000   5.162
  124        1.598   3.563   0.000   5.161
  125        1.600   3.544   0.000   5.144
  126        1.600   3.547   0.000   5.147
  127        1.600   3.548   0.000   5.149
  128        1.600   3.544   0.000   5.144
  129        1.601   3.551   0.000   5.152
  130        1.601   3.552   0.000   5.153
  131        1.598   3.563   0.000   5.162
  132        1.598   3.565   0.000   5.164
  133        1.600   3.547   0.000   5.147
  134        1.600   3.548   0.000   5.148
  135        1.600   3.549   0.000   5.149
  136        1.600   3.548   0.000   5.147
  137        1.601   3.550   0.000   5.152
  138        1.601   3.550   0.000   5.152
  139        1.598   3.565   0.000   5.163
  140        1.598   3.566   0.000   5.164
  141        1.600   3.548   0.000   5.149
  142        1.600   3.548   0.000   5.147
  143        1.600   3.548   0.000   5.148
  144        1.600   3.548   0.000   5.148
  145        1.601   3.551   0.000   5.152
  146        1.601   3.547   0.000   5.148
  147        1.598   3.565   0.000   5.163
  148        1.598   3.564   0.000   5.163
  149        1.600   3.548   0.000   5.148
  150        1.600   3.548   0.000   5.147
  151        1.600   3.547   0.000   5.147
  152        1.600   3.548   0.000   5.147
  153        1.601   3.547   0.000   5.148
  154        1.601   3.550   0.000   5.152
  155        1.598   3.566   0.000   5.164
  156        1.598   3.565   0.000   5.163
  157        1.600   3.549   0.000   5.149
  158        1.600   3.547   0.000   5.147
  159        1.600   3.546   0.000   5.146
  160        1.600   3.547   0.000   5.147
  161        1.601   3.552   0.000   5.153
  162        1.601   3.554   0.000   5.155
  163        1.598   3.563   0.000   5.161
  164        1.598   3.563   0.000   5.162
  165        1.600   3.549   0.000   5.149
  166        1.600   3.544   0.000   5.144
  167        1.600   3.544   0.000   5.144
  168        1.600   3.547   0.000   5.147
  169        1.601   3.553   0.000   5.155
  170        1.601   3.551   0.000   5.152
  171        1.598   3.566   0.000   5.164
  172        1.598   3.561   0.000   5.159
  173        1.600   3.547   0.000   5.147
  174        1.600   3.548   0.000   5.148
  175        1.600   3.547   0.000   5.147
  176        1.600   3.545   0.000   5.145
  177        1.601   3.552   0.000   5.153
  178        1.601   3.554   0.000   5.155
  179        1.598   3.565   0.000   5.163
  180        1.598   3.564   0.000   5.162
  181        0.658   1.018   0.000   1.676
  182        0.658   1.020   0.000   1.679
  183        0.658   1.018   0.000   1.676
  184        0.657   1.016   0.000   1.673
  185        0.657   1.013   0.000   1.669
  186        0.658   1.020   0.000   1.678
  187        0.658   1.018   0.000   1.676
  188        0.659   1.021   0.000   1.679
  189        0.659   1.021   0.000   1.679
  190        0.658   1.019   0.000   1.677
  191        0.658   1.019   0.000   1.677
  192        0.658   1.018   0.000   1.676
  193        0.658   1.020   0.000   1.679
  194        0.658   1.018   0.000   1.676
  195        0.658   1.020   0.000   1.679
  196        0.657   1.013   0.000   1.670
  197        0.657   1.016   0.000   1.673
  198        0.658   1.018   0.000   1.676
  199        0.658   1.018   0.000   1.677
  200        0.658   1.020   0.000   1.679
  201        0.658   1.018   0.000   1.676
  202        0.657   1.016   0.000   1.673
  203        0.657   1.013   0.000   1.670
  204        0.658   1.020   0.000   1.678
  205        0.658   1.018   0.000   1.676
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.658   1.019   0.000   1.677
  209        0.658   1.019   0.000   1.677
  210        0.658   1.019   0.000   1.677
  211        0.658   1.020   0.000   1.678
  212        0.658   1.018   0.000   1.676
  213        0.658   1.020   0.000   1.678
  214        0.657   1.013   0.000   1.670
  215        0.657   1.016   0.000   1.673
  216        0.658   1.018   0.000   1.677
--------------------------------------------------
tot        272.263 576.889 216.8021065.954



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.072   3.265   3.356
    2        0.019   0.072   3.263   3.354
    3        0.020   0.071   3.271   3.362
    4        0.019   0.072   3.261   3.352
    5        0.020   0.072   3.271   3.362
    6        0.019   0.072   3.266   3.357
    7        0.019   0.072   3.269   3.360
    8        0.019   0.072   3.272   3.363
    9        0.020   0.072   3.272   3.363
   10        0.020   0.072   3.268   3.360
   11        0.019   0.072   3.272   3.363
   12        0.020   0.072   3.272   3.363
   13        0.019   0.072   3.261   3.353
   14        0.020   0.072   3.269   3.361
   15        0.019   0.072   3.264   3.356
   16        0.020   0.071   3.266   3.358
   17        0.019   0.072   3.263   3.354
   18        0.020   0.071   3.271   3.362
   19        0.020   0.072   3.264   3.355
   20        0.019   0.072   3.262   3.354
   21        0.020   0.071   3.272   3.363
   22        0.019   0.072   3.261   3.352
   23        0.020   0.072   3.271   3.362
   24        0.019   0.072   3.266   3.357
   25        0.019   0.072   3.269   3.360
   26        0.019   0.072   3.271   3.362
   27        0.020   0.072   3.272   3.363
   28        0.019   0.072   3.269   3.360
   29        0.019   0.072   3.272   3.364
   30        0.020   0.072   3.272   3.363
   31        0.019   0.072   3.261   3.352
   32        0.020   0.072   3.270   3.361
   33        0.019   0.072   3.265   3.356
   34        0.020   0.072   3.265   3.356
   35        0.019   0.072   3.263   3.354
   36        0.020   0.071   3.271   3.362
   37        0.006   0.104   0.000   0.110
   38        0.007   0.114   0.000   0.121
   39        0.006   0.104   0.000   0.110
   40        0.007   0.112   0.000   0.119
   41        0.009   0.037   0.000   0.046
   42        0.009   0.037   0.000   0.046
   43        0.012   0.122   0.000   0.133
   44        0.012   0.123   0.000   0.135
   45        0.006   0.104   0.000   0.110
   46        0.007   0.114   0.000   0.121
   47        0.006   0.103   0.000   0.110
   48        0.007   0.112   0.000   0.119
   49        0.009   0.038   0.000   0.046
   50        0.009   0.036   0.000   0.045
   51        0.012   0.122   0.000   0.133
   52        0.012   0.123   0.000   0.135
   53        0.006   0.103   0.000   0.109
   54        0.007   0.113   0.000   0.120
   55        0.006   0.104   0.000   0.110
   56        0.007   0.113   0.000   0.120
   57        0.009   0.036   0.000   0.045
   58        0.009   0.036   0.000   0.045
   59        0.012   0.122   0.000   0.134
   60        0.012   0.123   0.000   0.135
   61        0.006   0.101   0.000   0.107
   62        0.007   0.112   0.000   0.119
   63        0.006   0.101   0.000   0.108
   64        0.007   0.112   0.000   0.119
   65        0.009   0.034   0.000   0.043
   66        0.009   0.034   0.000   0.043
   67        0.012   0.123   0.000   0.135
   68        0.012   0.123   0.000   0.135
   69        0.006   0.101   0.000   0.108
   70        0.007   0.112   0.000   0.120
   71        0.006   0.101   0.000   0.107
   72        0.007   0.112   0.000   0.119
   73        0.009   0.034   0.000   0.043
   74        0.009   0.033   0.000   0.042
   75        0.012   0.122   0.000   0.134
   76        0.012   0.123   0.000   0.135
   77        0.006   0.101   0.000   0.107
   78        0.007   0.112   0.000   0.119
   79        0.006   0.101   0.000   0.107
   80        0.007   0.112   0.000   0.120
   81        0.009   0.033   0.000   0.042
   82        0.009   0.034   0.000   0.043
   83        0.012   0.123   0.000   0.135
   84        0.012   0.122   0.000   0.134
   85        0.006   0.104   0.000   0.111
   86        0.007   0.112   0.000   0.119
   87        0.006   0.104   0.000   0.110
   88        0.007   0.113   0.000   0.120
   89        0.009   0.036   0.000   0.045
   90        0.009   0.038   0.000   0.046
   91        0.012   0.123   0.000   0.135
   92        0.012   0.122   0.000   0.134
   93        0.006   0.104   0.000   0.110
   94        0.007   0.113   0.000   0.120
   95        0.006   0.103   0.000   0.109
   96        0.007   0.113   0.000   0.121
   97        0.009   0.037   0.000   0.046
   98        0.009   0.037   0.000   0.045
   99        0.012   0.123   0.000   0.135
  100        0.012   0.122   0.000   0.133
  101        0.006   0.103   0.000   0.110
  102        0.007   0.112   0.000   0.119
  103        0.006   0.103   0.000   0.110
  104        0.007   0.114   0.000   0.121
  105        0.009   0.036   0.000   0.045
  106        0.009   0.037   0.000   0.046
  107        0.012   0.123   0.000   0.135
  108        0.012   0.122   0.000   0.133
  109        0.006   0.104   0.000   0.110
  110        0.007   0.114   0.000   0.121
  111        0.006   0.104   0.000   0.110
  112        0.007   0.112   0.000   0.119
  113        0.009   0.037   0.000   0.046
  114        0.009   0.037   0.000   0.046
  115        0.012   0.122   0.000   0.133
  116        0.012   0.123   0.000   0.135
  117        0.006   0.104   0.000   0.110
  118        0.007   0.114   0.000   0.121
  119        0.006   0.104   0.000   0.110
  120        0.007   0.112   0.000   0.119
  121        0.009   0.038   0.000   0.046
  122        0.009   0.036   0.000   0.045
  123        0.012   0.122   0.000   0.133
  124        0.012   0.123   0.000   0.135
  125        0.006   0.103   0.000   0.109
  126        0.007   0.113   0.000   0.120
  127        0.006   0.104   0.000   0.110
  128        0.007   0.113   0.000   0.120
  129        0.009   0.037   0.000   0.045
  130        0.009   0.036   0.000   0.045
  131        0.012   0.122   0.000   0.134
  132        0.012   0.123   0.000   0.135
  133        0.006   0.101   0.000   0.107
  134        0.007   0.112   0.000   0.119
  135        0.006   0.102   0.000   0.108
  136        0.007   0.112   0.000   0.119
  137        0.009   0.034   0.000   0.043
  138        0.009   0.034   0.000   0.043
  139        0.012   0.123   0.000   0.135
  140        0.012   0.123   0.000   0.135
  141        0.006   0.101   0.000   0.108
  142        0.007   0.112   0.000   0.120
  143        0.006   0.101   0.000   0.107
  144        0.007   0.112   0.000   0.119
  145        0.009   0.035   0.000   0.043
  146        0.009   0.033   0.000   0.042
  147        0.012   0.122   0.000   0.134
  148        0.012   0.123   0.000   0.135
  149        0.006   0.101   0.000   0.107
  150        0.007   0.111   0.000   0.119
  151        0.006   0.101   0.000   0.107
  152        0.007   0.112   0.000   0.120
  153        0.009   0.033   0.000   0.042
  154        0.009   0.034   0.000   0.043
  155        0.012   0.123   0.000   0.135
  156        0.012   0.122   0.000   0.134
  157        0.006   0.104   0.000   0.111
  158        0.007   0.112   0.000   0.119
  159        0.006   0.104   0.000   0.110
  160        0.007   0.113   0.000   0.120
  161        0.009   0.036   0.000   0.045
  162        0.009   0.038   0.000   0.046
  163        0.012   0.123   0.000   0.135
  164        0.012   0.122   0.000   0.134
  165        0.006   0.104   0.000   0.110
  166        0.007   0.113   0.000   0.120
  167        0.006   0.103   0.000   0.109
  168        0.007   0.114   0.000   0.121
  169        0.009   0.037   0.000   0.046
  170        0.009   0.037   0.000   0.045
  171        0.012   0.123   0.000   0.135
  172        0.012   0.122   0.000   0.133
  173        0.006   0.103   0.000   0.110
  174        0.007   0.112   0.000   0.119
  175        0.006   0.104   0.000   0.110
  176        0.007   0.114   0.000   0.121
  177        0.009   0.036   0.000   0.045
  178        0.009   0.037   0.000   0.046
  179        0.012   0.123   0.000   0.135
  180        0.012   0.122   0.000   0.133
  181        0.012   0.027   0.000   0.038
  182        0.012   0.027   0.000   0.038
  183        0.011   0.027   0.000   0.038
  184        0.012   0.027   0.000   0.038
  185        0.011   0.027   0.000   0.038
  186        0.012   0.027   0.000   0.039
  187        0.012   0.027   0.000   0.039
  188        0.012   0.027   0.000   0.039
  189        0.012   0.027   0.000   0.039
  190        0.012   0.027   0.000   0.039
  191        0.012   0.027   0.000   0.039
  192        0.012   0.027   0.000   0.039
  193        0.012   0.027   0.000   0.039
  194        0.011   0.027   0.000   0.038
  195        0.012   0.027   0.000   0.038
  196        0.011   0.027   0.000   0.038
  197        0.012   0.027   0.000   0.038
  198        0.012   0.027   0.000   0.038
  199        0.012   0.027   0.000   0.038
  200        0.012   0.027   0.000   0.038
  201        0.011   0.027   0.000   0.038
  202        0.012   0.027   0.000   0.038
  203        0.011   0.027   0.000   0.038
  204        0.012   0.027   0.000   0.039
  205        0.012   0.027   0.000   0.039
  206        0.012   0.027   0.000   0.039
  207        0.012   0.027   0.000   0.039
  208        0.012   0.027   0.000   0.039
  209        0.012   0.027   0.000   0.039
  210        0.012   0.027   0.000   0.039
  211        0.012   0.027   0.000   0.039
  212        0.011   0.027   0.000   0.038
  213        0.012   0.027   0.000   0.038
  214        0.011   0.027   0.000   0.038
  215        0.012   0.027   0.000   0.038
  216        0.012   0.027   0.000   0.038
--------------------------------------------------
tot          2.340  17.011 117.631 136.982

    CHARGE:  cpu time      0.1058: real time      0.1058
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      0.9958: real time      0.9974
    STRESS:  cpu time      7.4109: real time      7.4169
    FORCOR:  cpu time      1.1224: real time      1.1230
    FORHAR:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3195.20938  3195.20938  3195.20938
  Ewald  -22488.54985-17660.62074-18995.97541    -0.15309    -0.03034   975.53261
  Hartree  8532.61213 10802.88439 10425.60050    -0.14932    -0.05577   518.31600
  E(xc)   -6630.31572 -6631.00678 -6631.94318    -0.00053     0.00076     5.33593
  Local   -4940.08290-12031.76622-10289.10546     0.30758     0.09814 -1594.04375
  n-local -2827.35314 -2794.24906 -2793.76851     0.00037     0.00315   -13.88252
  augment  2442.05085  2428.55040  2418.46273    -0.00150    -0.00324    12.05446
  Kinetic 22706.64691 22697.38255 22671.42496    -0.00039    -0.00923    99.29293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.78234     6.38392    -0.09499     0.00312     0.00346     2.60566
  in kB      -5.72628     3.73695    -0.05560     0.00183     0.00203     1.52528
  external pressure =       -0.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2737.04
      direct lattice vectors                 reciprocal lattice vectors
    11.754714639  0.000008246  0.281042215     0.085117485 -0.000000049 -0.001892039
     0.000009246 15.887376268  0.000005677    -0.000000044  0.062943055 -0.000000023
     0.325955565  0.000005592 14.663817063    -0.001631336 -0.000000023  0.068231330

  length of vectors
    11.758073864 15.887376268 14.667439377     0.085138511  0.062943055  0.068250829


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E+02 0.344E+02 0.801E+01   0.106E+02 -.344E+02 -.821E+01   0.149E+01 -.134E+00 0.157E+00   -.100E-02 -.243E-02 0.178E-02
   -.126E+02 -.360E+02 0.780E+01   0.112E+02 0.360E+02 -.796E+01   0.152E+01 0.121E+00 0.173E+00   -.902E-03 0.182E-02 0.242E-02
   -.124E+02 0.352E+02 0.711E+01   0.111E+02 -.351E+02 -.731E+01   0.147E+01 -.142E+00 0.186E+00   -.507E-03 -.319E-02 0.281E-02
   -.134E+02 -.354E+02 0.883E+01   0.119E+02 0.353E+02 -.902E+01   0.152E+01 0.124E+00 0.164E+00   -.129E-02 0.189E-02 0.211E-02
   -.116E+02 0.346E+02 0.653E+01   0.103E+02 -.346E+02 -.665E+01   0.148E+01 -.133E+00 0.168E+00   -.127E-03 -.271E-02 0.172E-02
   -.138E+02 -.361E+02 0.751E+01   0.124E+02 0.361E+02 -.774E+01   0.150E+01 0.125E+00 0.207E+00   -.833E-03 0.210E-02 0.380E-02
   -.121E+02 0.401E+02 0.848E+01   0.107E+02 -.401E+02 -.868E+01   0.146E+01 -.138E+00 0.204E+00   -.790E-03 -.150E-03 0.429E-03
   -.120E+02 -.401E+02 0.728E+01   0.107E+02 0.400E+02 -.749E+01   0.145E+01 0.140E+00 0.231E+00   -.141E-03 0.914E-03 0.328E-02
   -.121E+02 0.395E+02 0.767E+01   0.108E+02 -.394E+02 -.793E+01   0.143E+01 -.134E+00 0.233E+00   -.652E-03 -.702E-03 0.313E-02
   -.121E+02 -.400E+02 0.856E+01   0.108E+02 0.400E+02 -.876E+01   0.146E+01 0.140E+00 0.201E+00   -.715E-03 0.117E-03 0.248E-03
   -.120E+02 0.401E+02 0.726E+01   0.107E+02 -.401E+02 -.748E+01   0.145E+01 -.139E+00 0.232E+00   -.687E-04 -.876E-03 0.315E-02
   -.122E+02 -.394E+02 0.758E+01   0.109E+02 0.393E+02 -.785E+01   0.143E+01 0.132E+00 0.232E+00   -.861E-03 0.645E-03 0.325E-02
   -.135E+02 0.354E+02 0.887E+01   0.120E+02 -.354E+02 -.906E+01   0.153E+01 -.128E+00 0.164E+00   -.107E-02 -.184E-02 0.211E-02
   -.116E+02 -.347E+02 0.660E+01   0.102E+02 0.346E+02 -.673E+01   0.148E+01 0.131E+00 0.169E+00   -.337E-03 0.262E-02 0.170E-02
   -.137E+02 0.361E+02 0.751E+01   0.124E+02 -.361E+02 -.775E+01   0.150E+01 -.121E+00 0.208E+00   -.960E-03 -.222E-02 0.374E-02
   -.121E+02 -.346E+02 0.794E+01   0.106E+02 0.345E+02 -.814E+01   0.149E+01 0.139E+00 0.158E+00   -.849E-03 0.239E-02 0.172E-02
   -.126E+02 0.361E+02 0.784E+01   0.111E+02 -.361E+02 -.800E+01   0.152E+01 -.121E+00 0.175E+00   -.103E-02 -.170E-02 0.246E-02
   -.125E+02 -.353E+02 0.698E+01   0.111E+02 0.353E+02 -.718E+01   0.147E+01 0.144E+00 0.187E+00   -.477E-03 0.317E-02 0.295E-02
   -.121E+02 0.345E+02 0.799E+01   0.106E+02 -.344E+02 -.819E+01   0.149E+01 -.134E+00 0.156E+00   -.850E-03 -.252E-02 0.182E-02
   -.126E+02 -.361E+02 0.778E+01   0.112E+02 0.360E+02 -.793E+01   0.152E+01 0.120E+00 0.173E+00   -.925E-03 0.184E-02 0.246E-02
   -.124E+02 0.352E+02 0.712E+01   0.111E+02 -.351E+02 -.732E+01   0.146E+01 -.144E+00 0.186E+00   -.553E-03 -.313E-02 0.275E-02
   -.134E+02 -.354E+02 0.888E+01   0.119E+02 0.353E+02 -.907E+01   0.153E+01 0.126E+00 0.164E+00   -.109E-02 0.165E-02 0.202E-02
   -.117E+02 0.346E+02 0.655E+01   0.103E+02 -.346E+02 -.666E+01   0.148E+01 -.133E+00 0.168E+00   -.304E-03 -.268E-02 0.178E-02
   -.138E+02 -.361E+02 0.748E+01   0.125E+02 0.361E+02 -.772E+01   0.150E+01 0.124E+00 0.208E+00   -.893E-03 0.216E-02 0.386E-02
   -.121E+02 0.401E+02 0.849E+01   0.107E+02 -.400E+02 -.869E+01   0.146E+01 -.139E+00 0.205E+00   -.657E-03 -.636E-04 0.501E-03
   -.121E+02 -.401E+02 0.732E+01   0.107E+02 0.400E+02 -.754E+01   0.145E+01 0.139E+00 0.232E+00   -.860E-04 0.886E-03 0.315E-02
   -.122E+02 0.394E+02 0.770E+01   0.109E+02 -.394E+02 -.797E+01   0.143E+01 -.133E+00 0.232E+00   -.670E-03 -.718E-03 0.318E-02
   -.122E+02 -.400E+02 0.854E+01   0.108E+02 0.400E+02 -.874E+01   0.146E+01 0.141E+00 0.203E+00   -.694E-03 0.303E-03 0.376E-03
   -.121E+02 0.401E+02 0.727E+01   0.108E+02 -.401E+02 -.748E+01   0.145E+01 -.142E+00 0.232E+00   0.840E-04 -.864E-03 0.300E-02
   -.122E+02 -.394E+02 0.757E+01   0.109E+02 0.393E+02 -.784E+01   0.143E+01 0.130E+00 0.233E+00   -.503E-03 0.684E-03 0.330E-02
   -.135E+02 0.354E+02 0.885E+01   0.120E+02 -.354E+02 -.905E+01   0.153E+01 -.127E+00 0.165E+00   -.126E-02 -.184E-02 0.208E-02
   -.116E+02 -.346E+02 0.659E+01   0.102E+02 0.346E+02 -.671E+01   0.148E+01 0.131E+00 0.169E+00   -.309E-03 0.254E-02 0.175E-02
   -.137E+02 0.361E+02 0.750E+01   0.124E+02 -.361E+02 -.773E+01   0.150E+01 -.123E+00 0.207E+00   -.841E-03 -.220E-02 0.369E-02
   -.121E+02 -.346E+02 0.799E+01   0.106E+02 0.345E+02 -.820E+01   0.149E+01 0.138E+00 0.157E+00   -.859E-03 0.247E-02 0.186E-02
   -.126E+02 0.361E+02 0.787E+01   0.111E+02 -.361E+02 -.803E+01   0.152E+01 -.123E+00 0.173E+00   -.710E-03 -.165E-02 0.251E-02
   -.125E+02 -.353E+02 0.700E+01   0.111E+02 0.352E+02 -.720E+01   0.147E+01 0.142E+00 0.186E+00   -.448E-03 0.321E-02 0.279E-02
   -.808E+02 0.158E+02 -.995E+02   0.107E+03 -.247E+02 0.109E+03   -.259E+02 0.883E+01 -.908E+01   0.772E-02 -.567E-02 -.650E-02
   0.862E+02 0.911E+02 0.684E+02   -.111E+03 -.940E+02 -.848E+02   0.248E+02 0.275E+01 0.165E+02   -.737E-02 0.576E-02 0.107E-02
   -.811E+02 -.171E+02 -.993E+02   0.107E+03 0.259E+02 0.108E+03   -.258E+02 -.873E+01 -.904E+01   0.763E-02 0.515E-02 -.156E-02
   0.854E+02 -.926E+02 0.678E+02   -.110E+03 0.954E+02 -.842E+02   0.247E+02 -.255E+01 0.164E+02   -.704E-02 -.155E-03 -.204E-02
   -.114E+03 -.112E+00 0.643E+02   0.128E+03 0.169E+02 -.796E+02   -.139E+02 -.170E+02 0.152E+02   0.405E-02 0.314E-02 -.508E-02
   -.113E+03 -.121E+01 0.651E+02   0.127E+03 -.155E+02 -.807E+02   -.139E+02 0.169E+02 0.155E+02   -.208E-02 -.104E-01 -.359E-02
   0.115E+03 -.512E+02 -.370E+02   -.128E+03 0.540E+02 0.605E+02   0.128E+02 -.269E+01 -.237E+02   0.171E-02 -.426E-02 0.843E-02
   0.116E+03 0.495E+02 -.382E+02   -.129E+03 -.520E+02 0.618E+02   0.128E+02 0.234E+01 -.238E+02   -.513E-02 0.863E-03 0.380E-02
   -.808E+02 0.163E+02 -.980E+02   0.107E+03 -.252E+02 0.107E+03   -.259E+02 0.890E+01 -.905E+01   0.823E-02 -.576E-02 -.729E-02
   0.850E+02 0.903E+02 0.677E+02   -.110E+03 -.932E+02 -.841E+02   0.248E+02 0.274E+01 0.165E+02   -.755E-02 0.628E-02 0.148E-02
   -.795E+02 -.168E+02 -.101E+03   0.105E+03 0.255E+02 0.110E+03   -.258E+02 -.867E+01 -.900E+01   0.699E-02 0.478E-02 0.231E-02
   0.853E+02 -.925E+02 0.685E+02   -.110E+03 0.954E+02 -.848E+02   0.249E+02 -.262E+01 0.163E+02   -.784E-02 -.445E-02 -.369E-03
   -.114E+03 -.451E-01 0.650E+02   0.128E+03 0.168E+02 -.803E+02   -.139E+02 -.170E+02 0.152E+02   0.122E-02 0.585E-02 -.403E-02
   -.113E+03 -.555E+00 0.645E+02   0.127E+03 -.162E+02 -.799E+02   -.139E+02 0.169E+02 0.154E+02   -.292E-02 -.115E-01 -.129E-02
   0.115E+03 -.512E+02 -.382E+02   -.128E+03 0.539E+02 0.617E+02   0.128E+02 -.263E+01 -.237E+02   0.254E-02 -.540E-02 0.944E-02
   0.116E+03 0.494E+02 -.366E+02   -.129E+03 -.518E+02 0.602E+02   0.129E+02 0.226E+01 -.237E+02   -.712E-03 0.286E-02 0.665E-02
   -.797E+02 0.157E+02 -.992E+02   0.106E+03 -.245E+02 0.108E+03   -.260E+02 0.878E+01 -.899E+01   0.762E-02 -.455E-02 0.457E-03
   0.861E+02 0.906E+02 0.674E+02   -.111E+03 -.935E+02 -.838E+02   0.248E+02 0.274E+01 0.165E+02   -.686E-02 -.239E-03 -.141E-02
   -.808E+02 -.168E+02 -.100E+03   0.107E+03 0.256E+02 0.110E+03   -.258E+02 -.879E+01 -.906E+01   0.744E-02 0.475E-02 -.485E-02
   0.841E+02 -.923E+02 0.674E+02   -.109E+03 0.951E+02 -.838E+02   0.249E+02 -.260E+01 0.164E+02   -.776E-02 -.107E-02 0.208E-03
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   -.113E+03 0.975E+00 0.651E+02   0.127E+03 0.158E+02 -.806E+02   -.139E+02 -.169E+02 0.155E+02   -.737E-03 0.920E-02 -.424E-02
   -.114E+03 0.404E+00 0.641E+02   0.129E+03 -.172E+02 -.793E+02   -.140E+02 0.171E+02 0.151E+02   0.254E-02 -.399E-02 -.373E-02
   0.116E+03 -.495E+02 -.375E+02   -.129E+03 0.519E+02 0.610E+02   0.128E+02 -.224E+01 -.236E+02   -.328E-02 -.102E-02 0.566E-02
   0.115E+03 0.512E+02 -.370E+02   -.128E+03 -.540E+02 0.606E+02   0.128E+02 0.270E+01 -.237E+02   0.193E-02 0.415E-02 0.843E-02
   -.796E+02 0.168E+02 -.101E+03   0.105E+03 -.255E+02 0.110E+03   -.258E+02 0.865E+01 -.900E+01   0.713E-02 -.476E-02 0.163E-02
   0.853E+02 0.926E+02 0.679E+02   -.110E+03 -.954E+02 -.843E+02   0.247E+02 0.255E+01 0.164E+02   -.680E-02 0.834E-03 -.181E-02
   -.808E+02 -.158E+02 -.994E+02   0.107E+03 0.247E+02 0.109E+03   -.259E+02 -.881E+01 -.907E+01   0.782E-02 0.573E-02 -.673E-02
   0.850E+02 -.904E+02 0.676E+02   -.110E+03 0.933E+02 -.841E+02   0.248E+02 -.275E+01 0.165E+02   -.757E-02 -.662E-02 0.144E-02
   -.113E+03 0.528E+00 0.645E+02   0.127E+03 0.162E+02 -.800E+02   -.139E+02 -.169E+02 0.154E+02   -.295E-02 0.116E-01 -.126E-02
   -.114E+03 0.891E-01 0.643E+02   0.128E+03 -.169E+02 -.796E+02   -.139E+02 0.170E+02 0.152E+02   0.409E-02 -.316E-02 -.513E-02
   0.116E+03 -.495E+02 -.380E+02   -.129E+03 0.520E+02 0.617E+02   0.128E+02 -.236E+01 -.238E+02   -.458E-02 -.694E-03 0.414E-02
   0.116E+03 0.512E+02 -.381E+02   -.129E+03 -.539E+02 0.617E+02   0.128E+02 0.264E+01 -.236E+02   0.290E-02 0.564E-02 0.962E-02
   0.722E+01 -.201E+02 -.639E+00   -.690E+01 0.184E+02 0.160E+01   -.294E+00 0.156E+01 -.909E+00   0.687E-03 -.304E-02 -.143E-02
   0.722E+01 0.189E+02 -.109E+01   -.693E+01 -.173E+02 0.200E+01   -.307E+00 -.150E+01 -.879E+00   -.892E-03 0.182E-02 -.833E-03
   0.734E+01 -.200E+02 -.282E+00   -.696E+01 0.183E+02 0.127E+01   -.326E+00 0.155E+01 -.937E+00   -.260E-03 -.232E-02 -.175E-02
   0.669E+01 0.187E+02 -.105E+01   -.650E+01 -.171E+02 0.195E+01   -.217E+00 -.151E+01 -.880E+00   -.643E-03 0.232E-02 -.101E-03
   0.711E+01 -.197E+02 -.585E+00   -.677E+01 0.180E+02 0.153E+01   -.299E+00 0.159E+01 -.895E+00   -.640E-03 -.162E-02 0.942E-04
   0.672E+01 0.191E+02 -.144E+01   -.653E+01 -.175E+02 0.233E+01   -.216E+00 -.152E+01 -.874E+00   -.425E-03 0.138E-02 -.150E-02
   0.824E+01 -.163E+02 -.195E+01   -.792E+01 0.148E+02 0.282E+01   -.305E+00 0.143E+01 -.860E+00   -.333E-04 0.306E-03 -.575E-03
   0.830E+01 0.166E+02 -.176E+01   -.794E+01 -.151E+02 0.263E+01   -.354E+00 -.143E+01 -.851E+00   -.162E-02 -.258E-04 -.260E-02
   0.832E+01 -.166E+02 -.176E+01   -.795E+01 0.150E+02 0.263E+01   -.357E+00 0.142E+01 -.849E+00   -.166E-02 0.972E-04 -.256E-02
   0.827E+01 0.162E+02 -.175E+01   -.796E+01 -.147E+02 0.259E+01   -.319E+00 -.143E+01 -.840E+00   -.152E-02 0.897E-03 0.120E-02
   0.826E+01 -.163E+02 -.175E+01   -.794E+01 0.147E+02 0.259E+01   -.316E+00 0.143E+01 -.841E+00   -.155E-02 -.898E-03 0.110E-02
   0.824E+01 0.163E+02 -.199E+01   -.794E+01 -.148E+02 0.286E+01   -.300E+00 -.143E+01 -.857E+00   -.194E-04 -.355E-03 -.653E-03
   0.682E+01 -.192E+02 -.149E+01   -.661E+01 0.175E+02 0.237E+01   -.230E+00 0.153E+01 -.864E+00   -.438E-03 -.126E-02 -.126E-02
   0.737E+01 0.200E+02 -.338E+00   -.699E+01 -.183E+02 0.131E+01   -.330E+00 -.156E+01 -.931E+00   -.209E-03 0.224E-02 -.163E-02
   0.718E+01 -.189E+02 -.115E+01   -.690E+01 0.173E+02 0.206E+01   -.300E+00 0.150E+01 -.879E+00   -.947E-03 -.177E-02 -.804E-03
   0.709E+01 0.196E+02 -.536E+00   -.676E+01 -.180E+02 0.150E+01   -.298E+00 -.157E+01 -.903E+00   -.727E-03 0.165E-02 -.254E-03
   0.678E+01 -.186E+02 -.112E+01   -.658E+01 0.170E+02 0.202E+01   -.225E+00 0.150E+01 -.878E+00   -.723E-03 -.233E-02 -.273E-03
   0.731E+01 0.201E+02 -.658E+00   -.697E+01 -.184E+02 0.161E+01   -.306E+00 -.156E+01 -.899E+00   0.583E-03 0.298E-02 -.125E-02
   0.718E+01 -.201E+02 -.667E+00   -.686E+01 0.184E+02 0.163E+01   -.290E+00 0.155E+01 -.909E+00   0.749E-03 -.307E-02 -.148E-02
   0.723E+01 0.189E+02 -.108E+01   -.694E+01 -.173E+02 0.200E+01   -.310E+00 -.150E+01 -.880E+00   -.954E-03 0.181E-02 -.739E-03
   0.733E+01 -.200E+02 -.267E+00   -.695E+01 0.183E+02 0.125E+01   -.325E+00 0.156E+01 -.936E+00   -.487E-03 -.231E-02 -.170E-02
   0.668E+01 0.186E+02 -.107E+01   -.650E+01 -.170E+02 0.197E+01   -.218E+00 -.151E+01 -.880E+00   -.562E-03 0.230E-02 -.243E-03
   0.714E+01 -.197E+02 -.612E+00   -.681E+01 0.180E+02 0.155E+01   -.305E+00 0.158E+01 -.888E+00   -.665E-03 -.169E-02 0.978E-04
   0.671E+01 0.191E+02 -.145E+01   -.652E+01 -.175E+02 0.233E+01   -.213E+00 -.152E+01 -.872E+00   -.508E-03 0.123E-02 -.142E-02
   0.822E+01 -.164E+02 -.196E+01   -.790E+01 0.148E+02 0.283E+01   -.305E+00 0.143E+01 -.856E+00   -.509E-04 0.518E-03 -.267E-03
   0.827E+01 0.166E+02 -.180E+01   -.792E+01 -.151E+02 0.266E+01   -.352E+00 -.143E+01 -.846E+00   -.145E-02 -.179E-03 -.254E-02
   0.833E+01 -.165E+02 -.178E+01   -.796E+01 0.150E+02 0.264E+01   -.357E+00 0.141E+01 -.851E+00   -.150E-02 -.176E-03 -.296E-02
   0.825E+01 0.162E+02 -.176E+01   -.793E+01 -.148E+02 0.261E+01   -.314E+00 -.142E+01 -.843E+00   -.163E-02 0.117E-02 0.101E-02
   0.825E+01 -.162E+02 -.175E+01   -.793E+01 0.147E+02 0.259E+01   -.317E+00 0.143E+01 -.843E+00   -.173E-02 -.818E-03 0.120E-02
   0.823E+01 0.163E+02 -.200E+01   -.793E+01 -.148E+02 0.287E+01   -.302E+00 -.143E+01 -.854E+00   0.394E-04 -.497E-03 -.600E-03
   0.681E+01 -.192E+02 -.149E+01   -.661E+01 0.175E+02 0.237E+01   -.226E+00 0.152E+01 -.866E+00   -.490E-03 -.153E-02 -.146E-02
   0.736E+01 0.200E+02 -.328E+00   -.698E+01 -.183E+02 0.131E+01   -.329E+00 -.155E+01 -.935E+00   -.279E-03 0.239E-02 -.178E-02
   0.716E+01 -.188E+02 -.116E+01   -.689E+01 0.172E+02 0.207E+01   -.297E+00 0.150E+01 -.874E+00   -.943E-03 -.147E-02 -.707E-03
   0.712E+01 0.197E+02 -.537E+00   -.678E+01 -.180E+02 0.149E+01   -.302E+00 -.158E+01 -.900E+00   -.761E-03 0.138E-02 0.937E-04
   0.678E+01 -.186E+02 -.115E+01   -.659E+01 0.170E+02 0.204E+01   -.223E+00 0.150E+01 -.874E+00   -.619E-03 -.226E-02 -.224E-03
   0.728E+01 0.201E+02 -.700E+00   -.695E+01 -.184E+02 0.165E+01   -.299E+00 -.155E+01 -.898E+00   0.879E-03 0.321E-02 -.151E-02
 -----------------------------------------------------------------------------------------------
   0.449E+02 0.322E-01 0.570E+02   0.737E-12 -.189E-11 0.194E-11   -.454E+02 -.243E-01 -.610E+02   -.534E-01 0.905E-03 0.437E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57285      3.52335      2.22565        -0.067684     -0.029599     -0.052296
      4.56671      1.76897      4.73729        -0.006679      0.078969      0.012456
      1.67465      3.52271      7.11398         0.034139     -0.078105     -0.016193
      4.67487      1.76857      9.62858        -0.034329      0.074700     -0.031265
      1.78760      3.52238     11.99560         0.012221     -0.042440      0.049190
      4.77934      1.76807     14.51790         0.061906      0.116163     -0.036160
      1.57521      8.82867      2.22407         0.030396     -0.069186     -0.005792
      4.56705      7.05764      4.73976         0.045108      0.093287      0.008080
      1.68046      8.82890      7.11548         0.079223     -0.056074     -0.040998
      4.67715      7.05900      9.62640         0.023811      0.064840     -0.008847
      1.79133      8.82963     12.00148         0.046010     -0.092053      0.007846
      4.78205      7.05863     14.51759         0.083784      0.052665     -0.039822
      1.57320     14.11876      2.22666        -0.033825     -0.076860     -0.036209
      4.56302     12.36520      4.73420         0.015783      0.037859      0.041477
      1.67736     14.11924      7.11577         0.065528     -0.115007     -0.034316
      4.67430     12.36386      9.62769        -0.064357      0.035713     -0.047280
      1.79073     14.11841     11.99909        -0.003647     -0.079953      0.011569
      4.77640     12.36463     14.51602         0.032165      0.080590     -0.012368
      7.45009      3.52341      2.36605        -0.064822     -0.032588     -0.051142
     10.44401      1.76883      4.87770        -0.005718      0.080991      0.014343
      7.55202      3.52276      7.25456         0.032482     -0.077835     -0.015429
     10.55227      1.76856      9.76920        -0.034029      0.075249     -0.034622
      7.66483      3.52238     12.13607         0.014878     -0.042808      0.049646
     10.65642      1.76797     14.65844         0.067671      0.119593     -0.036231
      7.45241      8.82865      2.36460         0.034725     -0.069271     -0.005918
     10.44417      7.05765      4.88036         0.052897      0.092344      0.003740
      7.55768      8.82873      7.25605         0.083263     -0.052272     -0.044431
     10.55425      7.05880      9.76694         0.031608      0.070052     -0.007028
      7.66851      8.82978     12.14197         0.051813     -0.095705      0.007534
     10.65921      7.05855     14.65825         0.087309      0.054914     -0.042154
      7.45047     14.11877      2.36714        -0.031104     -0.076550     -0.034379
     10.44035     12.36520      4.87465         0.015590      0.035916      0.044440
      7.55471     14.11930      7.25618         0.065917     -0.117279     -0.031728
     10.55168     12.36403      9.76828        -0.064781      0.034043     -0.050681
      7.66826     14.11842     12.13961        -0.006709     -0.080816      0.011288
     10.65362     12.36458     14.65655         0.035863      0.079679     -0.014489
      1.43915      3.76163      3.98163         0.015095     -0.031221      0.072576
      1.66295      1.79837      1.77661        -0.015784     -0.149307      0.050219
      4.31710      1.53079      1.60721         0.052926      0.067512      0.108917
      4.66376      3.49335      4.29134        -0.028261      0.207256      0.007703
     11.68326      0.60866      4.47621         0.182091     -0.232638     -0.099366
      2.80833      4.68610      1.81667         0.129479      0.167128     -0.063033
      0.13306      4.15570      1.36388        -0.117124      0.067240     -0.122576
      3.12519      1.14818      3.87719        -0.178432     -0.093767     -0.061358
      1.54462      3.75818      8.87263        -0.001758     -0.032259      0.037277
      1.76994      1.79438      6.66238         0.035215     -0.109101      0.082712
      4.42886      1.52934      6.49036        -0.011774      0.046826      0.144467
      4.76672      3.49343      9.18289        -0.008743      0.206369      0.019490
     11.78900      0.60662      9.36413         0.168195     -0.228615     -0.093006
      2.91570      4.68423      6.70643         0.086184      0.166609     -0.039281
      0.23981      4.15474      6.24945        -0.138126      0.076790     -0.038582
      3.23304      1.14941      8.76572        -0.147768     -0.091888     -0.118904
      1.65846      3.76094     13.75531        -0.066943     -0.016215      0.051996
      1.88408      1.79524     11.54972        -0.036735     -0.111776      0.045469
      4.53734      1.53083     11.38125         0.040795      0.050981      0.123818
      4.87487      3.49509     14.06684         0.067174      0.190287      0.068384
     11.90158      0.61108     14.25294         0.132208     -0.267729     -0.052564
      3.02737      4.68445     11.58879         0.100580      0.184327     -0.054070
      0.34782      4.15607     11.13923        -0.141186      0.072387     -0.039151
      3.34249      1.14926     13.65190        -0.180628     -0.110719     -0.063230
      1.44360      9.08314      3.97484         0.010982     -0.063170      0.132870
      1.67754      7.10342      1.77727        -0.038708     -0.161108      0.028263
      4.32465      6.80498      1.60466         0.053319      0.074095      0.115569
      4.67123      8.78336      4.29076        -0.010441      0.163913      0.035966
     11.69340      5.90620      4.47095         0.129171     -0.237803     -0.074243
      2.82104      9.98325      1.81496         0.130702      0.242428     -0.071682
      0.13669      9.46083      1.36590        -0.188474      0.079693     -0.082291
      3.13041      6.42720      3.87887        -0.202992     -0.094290     -0.056142
      1.54914      9.08270      8.86639         0.050473     -0.073503      0.115006
      1.78328      7.10249      6.66558        -0.010637     -0.147072      0.048348
      4.43324      6.80109      6.49043         0.027365      0.077291      0.130074
      4.77902      8.78403      9.17928        -0.036607      0.163041      0.027080
     11.80008      5.90408      9.35778         0.129754     -0.241932     -0.073254
      2.93208      9.97934      6.70226         0.102350      0.300962     -0.022942
      0.24749      9.46262      6.25079        -0.194164      0.085139     -0.086724
      3.23828      6.42685      8.76835        -0.185076     -0.078272     -0.086104
      1.65738      9.08641     13.75214         0.030376     -0.076636      0.126752
      1.89551      7.10394     11.55240        -0.011351     -0.162246      0.036667
      4.54510      6.80464     11.37706         0.013861      0.066659      0.134207
      4.88512      8.78491     14.06788        -0.017658      0.146638      0.043498
     11.91092      5.90828     14.24457         0.103409     -0.308191     -0.016340
      3.04042      9.98116     11.59202         0.128316      0.236471     -0.072514
      0.35467      9.46012     11.14065        -0.204410      0.094483     -0.059310
      3.34931      6.42470     13.65301        -0.197247     -0.084534     -0.084926
      1.43518     14.35646      3.97923         0.052818     -0.054456      0.120052
      1.66502     12.39379      1.78047        -0.004654     -0.203717      0.023153
      4.32018     12.12880      1.61086         0.000642      0.032479      0.035974
      4.65993     14.09184      4.28811        -0.042701      0.117582      0.042303
     11.68021     11.20328      4.46785         0.101939     -0.189236     -0.053505
      2.80996     15.28082      1.82156         0.166316      0.227311     -0.091690
      0.13143     14.73803      1.36360        -0.148140      0.091126     -0.119312
      3.12375     11.73124      3.87769        -0.147713     -0.074492     -0.041929
      1.54134     14.35661      8.86839         0.052967     -0.066133      0.121404
      1.77327     12.39273      6.66528         0.063694     -0.201055      0.060597
      4.43399     12.12625      6.49325        -0.063328      0.017602      0.062157
      4.76452     14.08969      9.17857        -0.011308      0.133536      0.055791
     11.78750     11.20133      9.35935         0.125795     -0.165892     -0.061620
      2.92204     15.27603      6.71058         0.142217      0.273556     -0.057702
      0.24135     14.73808      6.24954        -0.191306      0.113942     -0.060478
      3.23440     11.73143      8.76575        -0.109076     -0.063985     -0.114953
      1.65323     14.35814     13.75202        -0.011565     -0.049261      0.147197
      1.88805     12.39409     11.55273        -0.026705     -0.209372      0.012243
      4.54090     12.12535     11.38432         0.016671      0.031976      0.058455
      4.87164     14.09290     14.06419         0.035468      0.108286      0.084177
     11.89453     11.20316     14.24889         0.088527     -0.164637     -0.041087
      3.03032     15.27830     11.59757         0.182266      0.236797     -0.097537
      0.34957     14.73971     11.13896        -0.178681      0.093644     -0.063302
      3.34162     11.73271     13.65178        -0.143956     -0.079463     -0.040914
      7.31646      3.76164      4.12192         0.016592     -0.031809      0.075761
      7.54038      1.79844      1.91722        -0.017130     -0.150460      0.048980
     10.19433      1.53077      1.74767         0.054700      0.067386      0.109973
     10.54112      3.49318      4.43191        -0.027286      0.210817      0.008107
      5.80602      0.60863      4.33572         0.179530     -0.230225     -0.098912
      8.68548      4.68612      1.95729         0.132164      0.166372     -0.064152
      6.01057      4.15566      1.50435        -0.121099      0.068297     -0.123127
      9.00264      1.14825      4.01761        -0.180584     -0.095118     -0.060026
      7.42182      3.75824      9.01340        -0.000648     -0.032729      0.032275
      7.64732      1.79428      6.80281         0.036451     -0.104912      0.084283
     10.30627      1.52926      6.63074        -0.011004      0.047243      0.146092
     10.64405      3.49342      9.32326        -0.005531      0.206757      0.020632
      5.91153      0.60671      9.22353         0.170735     -0.232462     -0.092245
      8.79316      4.68446      6.84705         0.083717      0.159903     -0.040277
      6.11698      4.15487      6.38992        -0.133378      0.074650     -0.036305
      9.11041      1.14939      8.90626        -0.146884     -0.091511     -0.118334
      7.53573      3.76098     13.89581        -0.062670     -0.018568      0.050772
      7.76155      1.79520     11.69031        -0.041666     -0.108338      0.043744
     10.41449      1.53091     11.52172         0.045269      0.052043      0.124277
     10.75213      3.49507     14.20741         0.068353      0.190748      0.068482
      6.02426      0.61095     14.11246         0.132940     -0.264567     -0.052954
      8.90462      4.68445     11.72932         0.100948      0.184102     -0.053764
      6.22514      4.15607     11.27980        -0.142835      0.073366     -0.037083
      9.21992      1.14939     13.79224        -0.183597     -0.112022     -0.059745
      7.32087      9.08312      4.11544         0.012284     -0.063340      0.131276
      7.55506      7.10322      1.91782        -0.042063     -0.155686      0.028356
     10.20184      6.80491      1.74514         0.057197      0.074092      0.117696
     10.54858      8.78319      4.43134        -0.009440      0.167782      0.035041
      5.81603      5.90608      4.33039         0.131164     -0.235774     -0.075903
      8.69847      9.98329      1.95545         0.127509      0.240434     -0.071343
      6.01398      9.46083      1.50635        -0.188425      0.079428     -0.079545
      9.00793      6.42730      4.01937        -0.207538     -0.096596     -0.055949
      7.42637      9.08277      9.00668         0.052647     -0.075458      0.118979
      7.66075      7.10245      6.80621        -0.014093     -0.146414      0.046274
     10.31046      6.80108      6.63062         0.030132      0.077878      0.136992
     10.65638      8.78408      9.31983        -0.035499      0.160331      0.028170
      5.92248      5.90405      9.21732         0.133022     -0.241789     -0.074664
      8.80936      9.97923      6.84277         0.101408      0.303598     -0.019886
      6.12491      9.46251      6.39133        -0.196736      0.086193     -0.087567
      9.11572      6.42685      8.90870        -0.187098     -0.078593     -0.082762
      7.53466      9.08647     13.89267         0.031599     -0.077343      0.125950
      7.77290      7.10380     11.69287        -0.011516     -0.156308      0.038449
     10.42242      6.80463     11.51765         0.015666      0.066474      0.133402
     10.76250      8.78481     14.20837        -0.016441      0.147858      0.044468
      6.03355      5.90809     14.10410         0.103296     -0.304096     -0.017891
      8.91781      9.98141     11.73251         0.125766      0.230601     -0.072478
      6.23202      9.46017     11.28100        -0.205332      0.093301     -0.055688
      9.22674      6.42474     13.79358        -0.200453     -0.086139     -0.085546
      7.31253     14.35645      4.11958         0.049857     -0.053605      0.124429
      7.54236     12.39395      1.92107        -0.004364     -0.207298      0.021175
     10.19760     12.12882      1.75123        -0.000387      0.032049      0.040092
     10.53740     14.09196      4.42856        -0.044154      0.114364      0.042194
      5.80262     11.20332      4.32737         0.105753     -0.191589     -0.053756
      8.68726     15.28074      1.96219         0.167418      0.229158     -0.092471
      6.00891     14.73800      1.50415        -0.151653      0.092350     -0.119659
      9.00095     11.73112      4.01814        -0.144176     -0.072639     -0.040764
      7.41883     14.35657      9.00902         0.051097     -0.065359      0.119587
      7.65053     12.39259      6.80569         0.066228     -0.199042      0.063878
     10.31139     12.12627      6.63397        -0.065213      0.017087      0.058284
     10.64201     14.08939      9.31928        -0.014203      0.141938      0.051928
      5.91039     11.20100      9.21879         0.120150     -0.155651     -0.062485
      8.79943     15.27613      6.85107         0.141736      0.271536     -0.057805
      6.11861     14.73812      6.39008        -0.190476      0.113416     -0.061713
      9.11205     11.73158      8.90649        -0.115827     -0.066508     -0.119848
      7.53051     14.35815     13.89253        -0.009438     -0.050017      0.147079
      7.76546     12.39407     11.69324        -0.026990     -0.206857      0.012587
     10.41821     12.12537     11.52436         0.017339      0.032155      0.069958
     10.74888     14.09279     14.20475         0.037666      0.111683      0.083375
      6.01715     11.20310     14.10842         0.089208     -0.162254     -0.042030
      8.90760     15.27852     11.73813         0.183233      0.232559     -0.099028
      6.22691     14.73970     11.27966        -0.178047      0.094055     -0.067418
      9.21905     11.73276     13.79223        -0.145244     -0.079634     -0.042055
     11.82986      4.35342      4.93903         0.036941     -0.062531      0.032323
      2.95444      0.94421      2.28802        -0.015199      0.045210      0.012884
     11.93513      4.35190      9.82886         0.049635     -0.055350      0.022403
      3.06502      0.94316      7.17455        -0.025271      0.038450     -0.002745
     12.04666      4.35177     14.71432         0.035530     -0.024514      0.027166
      3.17512      0.94222     12.06284        -0.018643      0.069121     -0.004487
     11.82885      9.65410      4.94095         0.011412     -0.034890     -0.004089
      2.95681      6.23387      2.28946         0.009017      0.051106     -0.009546
     11.93577      9.65347      9.83223         0.008628     -0.049187     -0.009361
      3.06390      6.23412      7.17786         0.002999      0.011790     -0.020410
     12.04275      9.65345     14.72042         0.006245     -0.014099     -0.020614
      3.17584      6.23341     12.06224         0.011809      0.034229     -0.008497
     11.82809     14.94502      4.94179        -0.020516     -0.065323     -0.006727
      2.95607     11.53536      2.28635         0.048941      0.055438      0.017846
     11.93371     14.94326      9.83080        -0.021239     -0.044166      0.010426
      3.06767     11.53568      7.17140         0.034335      0.024656      0.033964
     12.04395     14.94394     14.71726        -0.024621     -0.032962     -0.003793
      3.17667     11.53390     12.06032         0.039368      0.063366      0.029607
      5.95261      4.35337      4.79844         0.034770     -0.062113      0.034619
      8.83179      0.94416      2.42854        -0.016397      0.045147      0.012016
      6.05762      4.35200      9.68847         0.052061     -0.058061      0.020806
      8.94251      0.94321      7.31511        -0.028086      0.038487     -0.004110
      6.16939      4.35170     14.57377         0.032877     -0.023726      0.027840
      9.05245      0.94228     12.20334        -0.019335      0.069174     -0.005607
      5.95149      9.65414      4.80050         0.010631     -0.034940     -0.004763
      8.83422      6.23380      2.43009         0.006689      0.051373     -0.011103
      6.05839      9.65337      9.69168         0.008997     -0.048825     -0.011413
      8.94134      6.23421      7.31838         0.001631      0.009350     -0.022785
      6.16537      9.65347     14.57992         0.006040     -0.014696     -0.021261
      9.05327      6.23341     12.20285         0.008579      0.033877     -0.010313
      5.95065     14.94501      4.80125        -0.018606     -0.066497     -0.007195
      8.83345     11.53545      2.42675         0.048224      0.052931      0.019948
      6.05642     14.94327      9.69034        -0.023265     -0.044717      0.010106
      8.94501     11.53567      7.31215         0.034360      0.023491      0.029944
      6.16662     14.94393     14.57685        -0.024272     -0.033645     -0.006322
      9.05417     11.53403     12.20081         0.036490      0.061917      0.028382
 -----------------------------------------------------------------------------------
    total drift:                               -0.614611      0.008806     -3.938331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.08534873 eV

  energy  without entropy=    -2067.08534316  energy(sigma->0) =    -2067.08534595

 d Force = 0.1804894E+00[ 0.144E+00, 0.217E+00]  d Energy = 0.2290358E+00-0.485E-01
 d Force = 0.1325874E+03[ 0.132E+03, 0.133E+03]  d Ewald  = 0.1879124E+03-0.553E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8764: real time      2.8779


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.229036  1 .order   -0.214758   -0.248930   -0.180586
  (g-gl).g = 0.651E+00      g.g   = 0.763E+00  gl.gl    = 0.444E+00
 g(Force)  = 0.701E+00   g(Stress)= 0.623E-01 ortho     = 0.824E-01
 gamma     =   1.46740
 trial     =   0.28145
 opt step  =   1.02514  (harmonic =   1.02514) maximal distance =0.02185796
 next E    = -2067.309653   (d E  =  -0.45334)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0910
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23317.97 KBytes
  max/ min on nodes  :       5829.83       5829.25

    ORTHCH:  cpu time      0.7951: real time      0.7957
     LOOP+:  cpu time    143.7649: real time    144.0378


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1096: real time      1.1100
    SETDIJ:  cpu time      1.7444: real time      1.7454
     EDDAV:  cpu time     11.1605: real time     11.1705
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.3408: real time      0.3409
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.3582: real time     14.3696

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.5369509E+00  (-0.2802430E+02)
 number of electron    1295.9999962 magnetization     143.9999980
 augmentation part      229.1650121 magnetization     102.2727306

 Broyden mixing:
  rms(total) = 0.88000E+00    rms(broyden)= 0.87907E+00
  rms(prec ) = 0.91946E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29531.00265173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5333.87040649
  PAW double counting   =    190301.07399771  -191178.67664761
  entropy T*S    EENTRO =        -0.00000215
  eigenvalues    EBANDS =     -7920.80442996
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.62224485 eV

  energy without entropy =    -2067.62224270  energy(sigma->0) =    -2067.62224377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1374
    SETDIJ:  cpu time      1.7456: real time      1.7464
    EDDIAG:  cpu time      2.2579: real time      2.2595
  RMM-DIIS:  cpu time      8.4381: real time      8.4460
    ORTHCH:  cpu time      0.5954: real time      0.5954
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3388: real time      0.3395
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.4997: real time     14.5264

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.3156014E+00  (-0.6457115E+00)
 number of electron    1295.9999962 magnetization     143.9999980
 augmentation part      230.9740280 magnetization     101.8874946

 Broyden mixing:
  rms(total) = 0.87005E+00    rms(broyden)= 0.86995E+00
  rms(prec ) = 0.89133E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  0.4135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29405.92358093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.55212750
  PAW double counting   =    190609.98848072  -191479.48648418
  entropy T*S    EENTRO =        -0.00000215
  eigenvalues    EBANDS =     -8048.35426684
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.30664348 eV

  energy without entropy =    -2067.30664133  energy(sigma->0) =    -2067.30664241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1271: real time      1.1385
    SETDIJ:  cpu time      1.7494: real time      1.7500
    EDDIAG:  cpu time      2.2526: real time      2.2547
  RMM-DIIS:  cpu time      8.7498: real time      8.7570
    ORTHCH:  cpu time      0.6451: real time      0.6457
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.3556: real time      0.3556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8863: real time     14.9080

 eigenvalue-minimisations  :  3788
 total energy-change (2. order) :-0.8436413E-01  (-0.1713812E+00)
 number of electron    1295.9999962 magnetization     143.9999980
 augmentation part      229.7713033 magnetization     102.1897915

 Broyden mixing:
  rms(total) = 0.57450E+00    rms(broyden)= 0.57440E+00
  rms(prec ) = 0.58810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.9571  0.3456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29388.87644380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5325.98498426
  PAW double counting   =    190626.71322115  -191501.15726859
  entropy T*S    EENTRO =        -0.00000158
  eigenvalues    EBANDS =     -8057.97258144
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.39100761 eV

  energy without entropy =    -2067.39100603  energy(sigma->0) =    -2067.39100682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1279: real time      1.1451
    SETDIJ:  cpu time      1.7522: real time      1.7527
    EDDIAG:  cpu time      2.2606: real time      2.2626
  RMM-DIIS:  cpu time      8.9942: real time      9.0023
    ORTHCH:  cpu time      0.5849: real time      0.5850
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3365: real time      0.3370
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0586: real time     15.0871

 eigenvalue-minimisations  :  3895
 total energy-change (2. order) : 0.5224352E-01  (-0.4406941E-01)
 number of electron    1295.9999962 magnetization     143.9999980
 augmentation part      230.5634312 magnetization     102.1255636

 Broyden mixing:
  rms(total) = 0.22645E+00    rms(broyden)= 0.22639E+00
  rms(prec ) = 0.23131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  1.4428  0.7275  0.3203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29359.68502716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5326.78008717
  PAW double counting   =    190464.96103385  -191337.50180083
  entropy T*S    EENTRO =        -0.00000103
  eigenvalues    EBANDS =     -8089.81013848
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33876408 eV

  energy without entropy =    -2067.33876305  energy(sigma->0) =    -2067.33876357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1379
    SETDIJ:  cpu time      1.7581: real time      1.7587
    EDDIAG:  cpu time      2.3299: real time      2.3319
  RMM-DIIS:  cpu time      8.6177: real time      8.6253
    ORTHCH:  cpu time      0.5859: real time      0.5866
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3385: real time      0.3385
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.7542: real time     14.7813

 eigenvalue-minimisations  :  3706
 total energy-change (2. order) : 0.4425439E-02  (-0.8861051E-02)
 number of electron    1295.9999962 magnetization     143.9999980
 augmentation part      230.4772654 magnetization     102.1584565

 Broyden mixing:
  rms(total) = 0.16291E+00    rms(broyden)= 0.16289E+00
  rms(prec ) = 0.16457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  1.7161  1.1161  0.3201  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29362.79778030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5326.89250864
  PAW double counting   =    190282.64002627  -191155.59911768
  entropy T*S    EENTRO =        -0.00000095
  eigenvalues    EBANDS =     -8086.38705702
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33433864 eV

  energy without entropy =    -2067.33433769  energy(sigma->0) =    -2067.33433817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1291: real time      1.1439
    SETDIJ:  cpu time      1.7484: real time      1.7493
    EDDIAG:  cpu time      2.3123: real time      2.3151
  RMM-DIIS:  cpu time      8.5711: real time      8.5782
    ORTHCH:  cpu time      0.5812: real time      0.5845
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3380: real time      0.3380
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6826: real time     14.7116

 eigenvalue-minimisations  :  3621
 total energy-change (2. order) :-0.1415162E-02  (-0.2725027E-02)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.3711950 magnetization     102.2108412

 Broyden mixing:
  rms(total) = 0.11171E+00    rms(broyden)= 0.11169E+00
  rms(prec ) = 0.11341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9325
  1.8136  1.3333  0.3253  0.5951  0.5951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29369.04915140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.38543906
  PAW double counting   =    190155.96400838  -191030.04126222
  entropy T*S    EENTRO =        -0.00000091
  eigenvalues    EBANDS =     -8079.51186911
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33575381 eV

  energy without entropy =    -2067.33575289  energy(sigma->0) =    -2067.33575335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1264: real time      1.1380
    SETDIJ:  cpu time      1.7491: real time      1.7501
    EDDIAG:  cpu time      2.2701: real time      2.2716
  RMM-DIIS:  cpu time      8.9612: real time      8.9696
    ORTHCH:  cpu time      0.5835: real time      0.5842
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3348: real time      0.3348
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.0280: real time     15.0512

 eigenvalue-minimisations  :  3849
 total energy-change (2. order) :-0.9771315E-03  (-0.7341798E-03)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.4275553 magnetization     102.2091232

 Broyden mixing:
  rms(total) = 0.65146E-01    rms(broyden)= 0.65130E-01
  rms(prec ) = 0.65929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9338
  2.0405  1.4893  0.7330  0.6460  0.3234  0.3709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29370.66778513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.64391540
  PAW double counting   =    190082.22181457  -190956.12327349
  entropy T*S    EENTRO =        -0.00000091
  eigenvalues    EBANDS =     -8078.32848377
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33673094 eV

  energy without entropy =    -2067.33673003  energy(sigma->0) =    -2067.33673048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1279: real time      1.1446
    SETDIJ:  cpu time      1.7494: real time      1.7503
    EDDIAG:  cpu time      2.2692: real time      2.2711
  RMM-DIIS:  cpu time      8.7109: real time      8.7197
    ORTHCH:  cpu time      0.5826: real time      0.5838
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3348: real time      0.3350
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7779: real time     14.8074

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) :-0.5711245E-03  (-0.2684388E-03)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.4306405 magnetization     102.2153453

 Broyden mixing:
  rms(total) = 0.29465E-01    rms(broyden)= 0.29443E-01
  rms(prec ) = 0.29873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0291
  2.5278  1.3359  1.3359  0.7079  0.6282  0.3259  0.3421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29370.81230797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.55405824
  PAW double counting   =    190032.91255986  -190906.71532544
  entropy T*S    EENTRO =        -0.00000086
  eigenvalues    EBANDS =     -8078.19336829
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33730206 eV

  energy without entropy =    -2067.33730120  energy(sigma->0) =    -2067.33730163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1196: real time      1.1359
    SETDIJ:  cpu time      1.7546: real time      1.7553
    EDDIAG:  cpu time      2.2676: real time      2.2693
  RMM-DIIS:  cpu time      8.3914: real time      8.3989
    ORTHCH:  cpu time      0.5861: real time      0.5867
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3388: real time      0.3388
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.4610: real time     14.4878

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1688715E-03  (-0.9879596E-04)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.4414003 magnetization     102.2237456

 Broyden mixing:
  rms(total) = 0.14656E-01    rms(broyden)= 0.14624E-01
  rms(prec ) = 0.14985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0323
  2.5160  1.5049  1.5049  0.8182  0.6703  0.5914  0.3265  0.3265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29369.08581978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.39535256
  PAW double counting   =    189974.92734680  -190848.58565743
  entropy T*S    EENTRO =        -0.00000087
  eigenvalues    EBANDS =     -8079.90577460
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33747093 eV

  energy without entropy =    -2067.33747006  energy(sigma->0) =    -2067.33747050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1367
    SETDIJ:  cpu time      1.7510: real time      1.7518
    EDDIAG:  cpu time      2.2960: real time      2.2985
  RMM-DIIS:  cpu time      7.3858: real time      7.3925
    ORTHCH:  cpu time      0.5951: real time      0.5963
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3371: real time      0.3371
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     13.4912: real time     13.5157

 eigenvalue-minimisations  :  2903
 total energy-change (2. order) : 0.1007329E-03  (-0.4467001E-04)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.4611539 magnetization     102.2214927

 Broyden mixing:
  rms(total) = 0.98628E-02    rms(broyden)= 0.98178E-02
  rms(prec ) = 0.10053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0250
  2.2265  2.2265  1.2427  0.9946  0.7174  0.5843  0.5843  0.3242  0.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29368.44961627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.37358605
  PAW double counting   =    189954.25527129  -190827.75658383
  entropy T*S    EENTRO =        -0.00000087
  eigenvalues    EBANDS =     -8080.67710897
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33737020 eV

  energy without entropy =    -2067.33736933  energy(sigma->0) =    -2067.33736977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      1.1209: real time      1.1359
    SETDIJ:  cpu time      1.7480: real time      1.7489
    EDDIAG:  cpu time      2.3643: real time      2.3660
  RMM-DIIS:  cpu time      6.4888: real time      6.4946
    ORTHCH:  cpu time      0.5891: real time      0.5891
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     12.3119: real time     12.3353

 eigenvalue-minimisations  :  2346
 total energy-change (2. order) : 0.4096911E-04  (-0.1385012E-04)
 number of electron    1295.9999962 magnetization     143.9999979
 augmentation part      230.4611539 magnetization     102.2214927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3214.61296649
  Ewald energy   TEWEN  =    -59637.99791866
  -Hartree energ DENC   =    -29368.78370424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.38928471
  PAW double counting   =    189944.85452002  -190818.38215114
  entropy T*S    EENTRO =        -0.00000087
  eigenvalues    EBANDS =     -8080.33236010
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.33732923 eV

  energy without entropy =    -2067.33732836  energy(sigma->0) =    -2067.33732880


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7975       2 -54.7945       3 -54.7914       4 -54.7960       5 -54.7909
       6 -54.7883       7 -54.8020       8 -54.7988       9 -54.7963      10 -54.8025
      11 -54.7989      12 -54.7961      13 -54.7963      14 -54.7918      15 -54.7893
      16 -54.7968      17 -54.7942      18 -54.7918      19 -54.7979      20 -54.7945
      21 -54.7915      22 -54.7963      23 -54.7909      24 -54.7882      25 -54.8019
      26 -54.7994      27 -54.7965      28 -54.8021      29 -54.7989      30 -54.7962
      31 -54.7968      32 -54.7916      33 -54.7893      34 -54.7973      35 -54.7945
      36 -54.7922      37 -77.1782      38 -77.0228      39 -77.1844      40 -77.0365
      41 -77.4243      42 -77.4327      43 -76.9668      44 -76.9707      45 -77.1721
      46 -77.0031      47 -77.1864      48 -77.0373      49 -77.4209      50 -77.4210
      51 -76.9704      52 -76.9670      53 -77.1674      54 -77.0070      55 -77.1897
      56 -77.0165      57 -77.4078      58 -77.4218      59 -76.9637      60 -76.9684
      61 -77.2054      62 -77.0467      63 -77.2030      64 -77.0370      65 -77.4421
      66 -77.4443      67 -76.9746      68 -76.9727      69 -77.2025      70 -77.0310
      71 -77.2069      72 -77.0481      73 -77.4434      74 -77.4300      75 -76.9699
      76 -76.9742      77 -77.2086      78 -77.0379      79 -77.2058      80 -77.0316
      81 -77.4309      82 -77.4406      83 -76.9720      84 -76.9706      85 -77.1900
      86 -77.0375      87 -77.1726      88 -77.0098      89 -77.4237      90 -77.4204
      91 -76.9671      92 -76.9658      93 -77.1870      94 -77.0196      95 -77.1702
      96 -77.0196      97 -77.4322      98 -77.4098      99 -76.9714     100 -76.9651
     101 -77.1878     102 -77.0368     103 -77.1760     104 -77.0055     105 -77.4236
     106 -77.4228     107 -76.9706     108 -76.9707     109 -77.1788     110 -77.0239
     111 -77.1850     112 -77.0366     113 -77.4233     114 -77.4339     115 -76.9677
     116 -76.9717     117 -77.1718     118 -77.0025     119 -77.1870     120 -77.0369
     121 -77.4199     122 -77.4209     123 -76.9701     124 -76.9674     125 -77.1673
     126 -77.0077     127 -77.1903     128 -77.0163     129 -77.4081     130 -77.4222
     131 -76.9641     132 -76.9692     133 -77.2045     134 -77.0461     135 -77.2036
     136 -77.0379     137 -77.4399     138 -77.4441     139 -76.9740     140 -76.9739
     141 -77.2036     142 -77.0316     143 -77.2086     144 -77.0467     145 -77.4442
     146 -77.4312     147 -76.9704     148 -76.9738     149 -77.2082     150 -77.0376
     151 -77.2059     152 -77.0320     153 -77.4310     154 -77.4402     155 -76.9718
     156 -76.9710     157 -77.1911     158 -77.0384     159 -77.1736     160 -77.0085
     161 -77.4244     162 -77.4219     163 -76.9679     164 -76.9655     165 -77.1857
     166 -77.0186     167 -77.1684     168 -77.0220     169 -77.4304     170 -77.4095
     171 -76.9707     172 -76.9663     173 -77.1878     174 -77.0378     175 -77.1779
     176 -77.0055     177 -77.4227     178 -77.4234     179 -76.9702     180 -76.9714
     181 -90.0378     182 -90.0139     183 -90.0369     184 -90.0234     185 -90.0501
     186 -90.0127     187 -90.0327     188 -90.0291     189 -90.0291     190 -90.0362
     191 -90.0370     192 -90.0321     193 -90.0123     194 -90.0377     195 -90.0137
     196 -90.0487     197 -90.0247     198 -90.0373     199 -90.0370     200 -90.0145
     201 -90.0367     202 -90.0238     203 -90.0493     204 -90.0125     205 -90.0319
     206 -90.0286     207 -90.0285     208 -90.0353     209 -90.0358     210 -90.0324
     211 -90.0123     212 -90.0384     213 -90.0131     214 -90.0490     215 -90.0244
     216 -90.0374



 E-fermi :   0.9708     XC(G=0): -10.2191     alpha+bet : -9.1887

 Fermi energy:         0.9707598109

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7806      1.00000
      2     -19.6440      1.00000
      3     -19.6413      1.00000
      4     -19.6200      1.00000
      5     -19.6067      1.00000
      6     -19.5536      1.00000
      7     -19.5535      1.00000
      8     -19.5085      1.00000
      9     -19.5056      1.00000
     10     -19.4964      1.00000
     11     -19.4954      1.00000
     12     -19.4948      1.00000
     13     -19.4928      1.00000
     14     -19.4884      1.00000
     15     -19.4882      1.00000
     16     -19.4799      1.00000
     17     -19.4797      1.00000
     18     -19.4412      1.00000
     19     -19.4404      1.00000
     20     -19.4211      1.00000
     21     -19.4208      1.00000
     22     -19.4162      1.00000
     23     -19.4158      1.00000
     24     -19.3838      1.00000
     25     -19.3832      1.00000
     26     -19.3750      1.00000
     27     -19.3746      1.00000
     28     -19.3548      1.00000
     29     -19.3532      1.00000
     30     -19.3481      1.00000
     31     -19.3426      1.00000
     32     -19.3378      1.00000
     33     -19.3377      1.00000
     34     -19.3291      1.00000
     35     -19.3230      1.00000
     36     -19.2892      1.00000
     37     -18.4671      1.00000
     38     -18.4650      1.00000
     39     -18.4532      1.00000
     40     -18.4493      1.00000
     41     -18.4401      1.00000
     42     -18.4397      1.00000
     43     -18.4069      1.00000
     44     -18.3844      1.00000
     45     -18.3838      1.00000
     46     -18.3785      1.00000
     47     -18.3781      1.00000
     48     -18.3763      1.00000
     49     -18.3761      1.00000
     50     -18.3703      1.00000
     51     -18.3692      1.00000
     52     -18.3558      1.00000
     53     -18.3543      1.00000
     54     -18.3537      1.00000
     55     -18.3489      1.00000
     56     -18.3478      1.00000
     57     -18.3467      1.00000
     58     -18.2989      1.00000
     59     -18.2979      1.00000
     60     -18.2936      1.00000
     61     -18.2920      1.00000
     62     -18.2853      1.00000
     63     -18.2850      1.00000
     64     -18.2847      1.00000
     65     -18.2806      1.00000
     66     -18.2584      1.00000
     67     -18.2582      1.00000
     68     -18.2036      1.00000
     69     -18.1973      1.00000
     70     -18.1929      1.00000
     71     -18.1917      1.00000
     72     -18.1909      1.00000
     73     -18.1880      1.00000
     74     -18.1555      1.00000
     75     -18.1551      1.00000
     76     -18.1512      1.00000
     77     -18.1507      1.00000
     78     -18.1503      1.00000
     79     -18.1416      1.00000
     80     -18.1318      1.00000
     81     -18.1275      1.00000
     82     -18.1263      1.00000
     83     -18.1255      1.00000
     84     -18.1188      1.00000
     85     -18.1185      1.00000
     86     -18.1141      1.00000
     87     -18.1122      1.00000
     88     -18.1071      1.00000
     89     -18.1028      1.00000
     90     -18.1025      1.00000
     91     -18.1020      1.00000
     92     -18.0894      1.00000
     93     -18.0890      1.00000
     94     -18.0858      1.00000
     95     -18.0849      1.00000
     96     -18.0845      1.00000
     97     -18.0827      1.00000
     98     -18.0769      1.00000
     99     -18.0766      1.00000
    100     -18.0762      1.00000
    101     -18.0737      1.00000
    102     -18.0695      1.00000
    103     -18.0693      1.00000
    104     -18.0687      1.00000
    105     -18.0622      1.00000
    106     -18.0600      1.00000
    107     -18.0588      1.00000
    108     -18.0534      1.00000
    109     -18.0532      1.00000
    110     -18.0482      1.00000
    111     -18.0461      1.00000
    112     -18.0452      1.00000
    113     -18.0451      1.00000
    114     -18.0387      1.00000
    115     -18.0338      1.00000
    116     -18.0320      1.00000
    117     -18.0314      1.00000
    118     -18.0309      1.00000
    119     -18.0207      1.00000
    120     -18.0163      1.00000
    121     -18.0100      1.00000
    122     -18.0098      1.00000
    123     -18.0093      1.00000
    124     -18.0065      1.00000
    125     -18.0052      1.00000
    126     -18.0032      1.00000
    127     -18.0010      1.00000
    128     -18.0003      1.00000
    129     -17.9983      1.00000
    130     -17.9968      1.00000
    131     -17.9936      1.00000
    132     -17.9918      1.00000
    133     -17.9912      1.00000
    134     -17.9731      1.00000
    135     -17.9720      1.00000
    136     -17.9661      1.00000
    137     -17.9659      1.00000
    138     -17.9532      1.00000
    139     -17.9521      1.00000
    140     -17.9494      1.00000
    141     -17.9446      1.00000
    142     -17.9440      1.00000
    143     -17.9360      1.00000
    144     -17.9076      1.00000
    145      -6.9017      1.00000
    146      -6.8967      1.00000
    147      -6.8886      1.00000
    148      -6.8877      1.00000
    149      -6.8836      1.00000
    150      -6.8809      1.00000
    151      -6.8793      1.00000
    152      -6.8751      1.00000
    153      -6.8677      1.00000
    154      -6.8669      1.00000
    155      -6.8536      1.00000
    156      -6.8484      1.00000
    157      -6.8475      1.00000
    158      -6.8464      1.00000
    159      -6.8438      1.00000
    160      -6.8402      1.00000
    161      -6.8373      1.00000
    162      -6.8326      1.00000
    163      -6.8167      1.00000
    164      -6.7921      1.00000
    165      -6.7902      1.00000
    166      -6.7851      1.00000
    167      -6.7838      1.00000
    168      -6.7674      1.00000
    169      -6.7667      1.00000
    170      -6.7636      1.00000
    171      -6.7626      1.00000
    172      -6.7101      1.00000
    173      -6.7100      1.00000
    174      -6.7052      1.00000
    175      -6.6975      1.00000
    176      -6.6962      1.00000
    177      -6.6923      1.00000
    178      -6.6921      1.00000
    179      -6.6692      1.00000
    180      -6.6690      1.00000
    181      -5.7268      1.00000
    182      -5.7262      1.00000
    183      -5.7246      1.00000
    184      -5.7240      1.00000
    185      -5.6591      1.00000
    186      -5.6574      1.00000
    187      -5.6569      1.00000
    188      -5.6523      1.00000
    189      -5.6474      1.00000
    190      -5.6467      1.00000
    191      -5.6369      1.00000
    192      -5.6344      1.00000
    193      -5.5923      1.00000
    194      -5.5899      1.00000
    195      -5.5885      1.00000
    196      -5.5869      1.00000
    197      -5.5860      1.00000
    198      -5.5857      1.00000
    199      -5.5780      1.00000
    200      -5.5774      1.00000
    201      -5.5447      1.00000
    202      -5.5349      1.00000
    203      -5.5347      1.00000
    204      -5.5288      1.00000
    205      -5.5266      1.00000
    206      -5.5262      1.00000
    207      -5.5250      1.00000
    208      -5.5217      1.00000
    209      -5.5208      1.00000
    210      -5.5187      1.00000
    211      -5.5119      1.00000
    212      -5.5031      1.00000
    213      -5.5029      1.00000
    214      -5.4736      1.00000
    215      -5.4695      1.00000
    216      -5.4682      1.00000
    217      -5.4669      1.00000
    218      -5.4592      1.00000
    219      -5.4565      1.00000
    220      -5.4560      1.00000
    221      -5.4454      1.00000
    222      -5.4448      1.00000
    223      -5.4424      1.00000
    224      -5.4419      1.00000
    225      -5.4292      1.00000
    226      -5.4238      1.00000
    227      -5.4132      1.00000
    228      -5.4012      1.00000
    229      -5.4005      1.00000
    230      -5.3852      1.00000
    231      -5.3841      1.00000
    232      -5.3801      1.00000
    233      -5.3772      1.00000
    234      -5.3197      1.00000
    235      -5.3196      1.00000
    236      -5.3085      1.00000
    237      -5.3059      1.00000
    238      -5.3044      1.00000
    239      -5.3039      1.00000
    240      -5.3013      1.00000
    241      -5.2995      1.00000
    242      -5.2886      1.00000
    243      -5.2882      1.00000
    244      -5.2836      1.00000
    245      -5.2754      1.00000
    246      -5.2746      1.00000
    247      -5.2733      1.00000
    248      -5.2726      1.00000
    249      -5.2537      1.00000
    250      -5.2532      1.00000
    251      -5.2201      1.00000
    252      -5.2133      1.00000
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    850      11.1407      0.00000
    851      11.1586      0.00000
    852      11.1616      0.00000
    853      11.1652      0.00000
    854      11.1696      0.00000
    855      11.1882      0.00000
    856      11.1889      0.00000
    857      11.2146      0.00000
    858      11.2153      0.00000
    859      11.2561      0.00000
    860      11.2571      0.00000
    861      11.2977      0.00000
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    865      11.4219      0.00000
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    884      11.8380      0.00000
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    893      12.1446      0.00000
    894      12.1477      0.00000
    895      12.2108      0.00000
    896      12.2267      0.00000
 Fermi energy:         0.9707598109

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5746      1.00000
      2     -19.4341      1.00000
      3     -19.4336      1.00000
      4     -19.4118      1.00000
      5     -19.3987      1.00000
      6     -19.3412      1.00000
      7     -19.3411      1.00000
      8     -19.2958      1.00000
      9     -19.2949      1.00000
     10     -19.2855      1.00000
     11     -19.2850      1.00000
     12     -19.2837      1.00000
     13     -19.2825      1.00000
     14     -19.2707      1.00000
     15     -19.2705      1.00000
     16     -19.2629      1.00000
     17     -19.2629      1.00000
     18     -19.2269      1.00000
     19     -19.2262      1.00000
     20     -19.2052      1.00000
     21     -19.2048      1.00000
     22     -19.2028      1.00000
     23     -19.2023      1.00000
     24     -19.1643      1.00000
     25     -19.1638      1.00000
     26     -19.1576      1.00000
     27     -19.1572      1.00000
     28     -19.1385      1.00000
     29     -19.1263      1.00000
     30     -19.1180      1.00000
     31     -19.1159      1.00000
     32     -19.1133      1.00000
     33     -19.1108      1.00000
     34     -19.1022      1.00000
     35     -19.0993      1.00000
     36     -19.0642      1.00000
     37     -18.3307      1.00000
     38     -18.3306      1.00000
     39     -18.2889      1.00000
     40     -18.2872      1.00000
     41     -18.2775      1.00000
     42     -18.2761      1.00000
     43     -18.2339      1.00000
     44     -18.2081      1.00000
     45     -18.2080      1.00000
     46     -18.2020      1.00000
     47     -18.2016      1.00000
     48     -18.1924      1.00000
     49     -18.1921      1.00000
     50     -18.1858      1.00000
     51     -18.1856      1.00000
     52     -18.1759      1.00000
     53     -18.1755      1.00000
     54     -18.1710      1.00000
     55     -18.1706      1.00000
     56     -18.1627      1.00000
     57     -18.1535      1.00000
     58     -18.0975      1.00000
     59     -18.0954      1.00000
     60     -18.0952      1.00000
     61     -18.0941      1.00000
     62     -18.0882      1.00000
     63     -18.0870      1.00000
     64     -18.0860      1.00000
     65     -18.0835      1.00000
     66     -18.0759      1.00000
     67     -18.0758      1.00000
     68     -18.0214      1.00000
     69     -18.0113      1.00000
     70     -17.9971      1.00000
     71     -17.9941      1.00000
     72     -17.9839      1.00000
     73     -17.9548      1.00000
     74     -17.9545      1.00000
     75     -17.9006      1.00000
     76     -17.9004      1.00000
     77     -17.8946      1.00000
     78     -17.8921      1.00000
     79     -17.8916      1.00000
     80     -17.8803      1.00000
     81     -17.8789      1.00000
     82     -17.8742      1.00000
     83     -17.8708      1.00000
     84     -17.8599      1.00000
     85     -17.8565      1.00000
     86     -17.8518      1.00000
     87     -17.8476      1.00000
     88     -17.8475      1.00000
     89     -17.8473      1.00000
     90     -17.8307      1.00000
     91     -17.8305      1.00000
     92     -17.8156      1.00000
     93     -17.8152      1.00000
     94     -17.8112      1.00000
     95     -17.8103      1.00000
     96     -17.8100      1.00000
     97     -17.8093      1.00000
     98     -17.8056      1.00000
     99     -17.8052      1.00000
    100     -17.7984      1.00000
    101     -17.7972      1.00000
    102     -17.7957      1.00000
    103     -17.7914      1.00000
    104     -17.7857      1.00000
    105     -17.7811      1.00000
    106     -17.7741      1.00000
    107     -17.7732      1.00000
    108     -17.7728      1.00000
    109     -17.7672      1.00000
    110     -17.7633      1.00000
    111     -17.7612      1.00000
    112     -17.7604      1.00000
    113     -17.7481      1.00000
    114     -17.7444      1.00000
    115     -17.7412      1.00000
    116     -17.7391      1.00000
    117     -17.7370      1.00000
    118     -17.7336      1.00000
    119     -17.7280      1.00000
    120     -17.7275      1.00000
    121     -17.7223      1.00000
    122     -17.7177      1.00000
    123     -17.7121      1.00000
    124     -17.7032      1.00000
    125     -17.7012      1.00000
    126     -17.7010      1.00000
    127     -17.6970      1.00000
    128     -17.6965      1.00000
    129     -17.6960      1.00000
    130     -17.6923      1.00000
    131     -17.6897      1.00000
    132     -17.6866      1.00000
    133     -17.6860      1.00000
    134     -17.6650      1.00000
    135     -17.6640      1.00000
    136     -17.6590      1.00000
    137     -17.6586      1.00000
    138     -17.6454      1.00000
    139     -17.6443      1.00000
    140     -17.6386      1.00000
    141     -17.6381      1.00000
    142     -17.6344      1.00000
    143     -17.6222      1.00000
    144     -17.5920      1.00000
    145      -6.3824      1.00000
    146      -6.3739      1.00000
    147      -6.3544      1.00000
    148      -6.2573      1.00000
    149      -6.2565      1.00000
    150      -6.2542      1.00000
    151      -6.2497      1.00000
    152      -6.2495      1.00000
    153      -6.2449      1.00000
    154      -6.2445      1.00000
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    156      -6.2213      1.00000
    157      -6.2203      1.00000
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    159      -6.1936      1.00000
    160      -6.1861      1.00000
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    163      -6.1774      1.00000
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    167      -6.1592      1.00000
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    171      -6.1404      1.00000
    172      -6.1398      1.00000
    173      -6.1273      1.00000
    174      -6.1265      1.00000
    175      -6.1122      1.00000
    176      -6.1111      1.00000
    177      -6.0745      1.00000
    178      -6.0745      1.00000
    179      -6.0598      1.00000
    180      -6.0596      1.00000
    181      -4.9353      1.00000
    182      -4.8554      1.00000
    183      -4.8550      1.00000
    184      -4.7757      1.00000
    185      -4.7756      1.00000
    186      -4.7724      1.00000
    187      -4.7658      1.00000
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    189      -4.7572      1.00000
    190      -4.7474      1.00000
    191      -4.7468      1.00000
    192      -4.7437      1.00000
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    194      -4.7377      1.00000
    195      -4.7375      1.00000
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    198      -4.7025      1.00000
    199      -4.6982      1.00000
    200      -4.6976      1.00000
    201      -4.6975      1.00000
    202      -4.6852      1.00000
    203      -4.6824      1.00000
    204      -4.6778      1.00000
    205      -4.6755      1.00000
    206      -4.6706      1.00000
    207      -4.6702      1.00000
    208      -4.6643      1.00000
    209      -4.6636      1.00000
    210      -4.6421      1.00000
    211      -4.6402      1.00000
    212      -4.6142      1.00000
    213      -4.6082      1.00000
    214      -4.6047      1.00000
    215      -4.6042      1.00000
    216      -4.5960      1.00000
    217      -4.5197      1.00000
    218      -4.5140      1.00000
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    220      -4.4753      1.00000
    221      -4.4690      1.00000
    222      -4.4687      1.00000
    223      -4.4508      1.00000
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    225      -4.4467      1.00000
    226      -4.4435      1.00000
    227      -4.4203      1.00000
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    535      -0.5275      1.00000
    536      -0.5234      1.00000
    537      -0.4978      1.00000
    538      -0.4949      1.00000
    539      -0.4855      1.00000
    540      -0.4853      1.00000
    541      -0.4745      1.00000
    542      -0.4742      1.00000
    543      -0.4569      1.00000
    544      -0.4568      1.00000
    545      -0.4417      1.00000
    546      -0.4383      1.00000
    547      -0.4338      1.00000
    548      -0.4232      1.00000
    549      -0.4110      1.00000
    550      -0.4023      1.00000
    551      -0.3788      1.00000
    552      -0.3785      1.00000
    553      -0.3700      1.00000
    554      -0.3695      1.00000
    555      -0.3547      1.00000
    556      -0.3537      1.00000
    557      -0.3412      1.00000
    558      -0.3379      1.00000
    559      -0.3123      1.00000
    560      -0.2401      1.00000
    561      -0.2350      1.00000
    562      -0.2179      1.00000
    563      -0.2141      1.00000
    564      -0.2120      1.00000
    565      -0.2116      1.00000
    566      -0.2103      1.00000
    567      -0.2100      1.00000
    568      -0.2061      1.00000
    569      -0.1928      1.00000
    570      -0.1880      1.00000
    571      -0.1660      1.00000
    572      -0.1657      1.00000
    573      -0.1651      1.00000
    574      -0.1646      1.00000
    575      -0.0490      1.00000
    576      -0.0485      1.00000
    577       2.5902      0.00000
    578       2.5903      0.00000
    579       2.5940      0.00000
    580       2.5942      0.00000
    581       2.6092      0.00000
    582       2.6100      0.00000
    583       2.6118      0.00000
    584       2.6130      0.00000
    585       2.6231      0.00000
    586       2.6232      0.00000
    587       2.6395      0.00000
    588       2.6426      0.00000
    589       2.6451      0.00000
    590       2.6454      0.00000
    591       2.6491      0.00000
    592       2.6498      0.00000
    593       2.6506      0.00000
    594       2.6513      0.00000
    595       2.6549      0.00000
    596       2.6586      0.00000
    597       2.6648      0.00000
    598       2.6648      0.00000
    599       2.6681      0.00000
    600       2.6683      0.00000
    601       2.6832      0.00000
    602       2.6832      0.00000
    603       2.6838      0.00000
    604       2.6860      0.00000
    605       2.6861      0.00000
    606       2.6867      0.00000
    607       2.6868      0.00000
    608       2.7028      0.00000
    609       2.7029      0.00000
    610       2.7037      0.00000
    611       2.7038      0.00000
    612       2.7046      0.00000
    613       2.7048      0.00000
    614       2.7124      0.00000
    615       2.7124      0.00000
    616       2.7138      0.00000
    617       2.7150      0.00000
    618       2.7152      0.00000
    619       2.7640      0.00000
    620       2.7657      0.00000
    621       2.7664      0.00000
    622       2.7677      0.00000
    623       2.7992      0.00000
    624       2.8016      0.00000
    625       2.8345      0.00000
    626       2.8362      0.00000
    627       2.8374      0.00000
    628       2.8396      0.00000
    629       2.8442      0.00000
    630       2.8460      0.00000
    631       2.8590      0.00000
    632       2.8908      0.00000
    633       2.8946      0.00000
    634       2.9106      0.00000
    635       2.9106      0.00000
    636       2.9160      0.00000
    637       2.9161      0.00000
    638       2.9186      0.00000
    639       2.9186      0.00000
    640       2.9210      0.00000
    641       2.9212      0.00000
    642       2.9278      0.00000
    643       2.9278      0.00000
    644       2.9717      0.00000
    645       2.9933      0.00000
    646       2.9971      0.00000
    647       3.0021      0.00000
    648       3.0022      0.00000
    649       3.2103      0.00000
    650       3.2113      0.00000
    651       3.2146      0.00000
    652       3.2682      0.00000
    653       3.2715      0.00000
    654       3.2932      0.00000
    655       3.2933      0.00000
    656       3.3100      0.00000
    657       3.3101      0.00000
    658       3.3218      0.00000
    659       3.3219      0.00000
    660       3.3284      0.00000
    661       3.3297      0.00000
    662       3.3298      0.00000
    663       3.3307      0.00000
    664       3.3342      0.00000
    665       3.3343      0.00000
    666       3.3364      0.00000
    667       3.3371      0.00000
    668       3.3393      0.00000
    669       3.3394      0.00000
    670       3.3418      0.00000
    671       3.3426      0.00000
    672       3.3435      0.00000
    673       3.3436      0.00000
    674       3.3439      0.00000
    675       3.3440      0.00000
    676       3.3552      0.00000
    677       3.3593      0.00000
    678       3.3593      0.00000
    679       3.3959      0.00000
    680       3.3960      0.00000
    681       3.3979      0.00000
    682       3.3981      0.00000
    683       3.4026      0.00000
    684       3.4036      0.00000
    685       3.4057      0.00000
    686       3.4081      0.00000
    687       3.4271      0.00000
    688       3.4273      0.00000
    689       3.4317      0.00000
    690       3.4338      0.00000
    691       3.4339      0.00000
    692       3.4639      0.00000
    693       3.4690      0.00000
    694       3.4794      0.00000
    695       3.4797      0.00000
    696       3.4808      0.00000
    697       3.4848      0.00000
    698       3.4850      0.00000
    699       3.4902      0.00000
    700       3.4904      0.00000
    701       3.4925      0.00000
    702       3.5005      0.00000
    703       3.5075      0.00000
    704       3.5115      0.00000
    705       3.5291      0.00000
    706       3.5298      0.00000
    707       3.5311      0.00000
    708       3.5312      0.00000
    709       3.5487      0.00000
    710       3.5487      0.00000
    711       3.5556      0.00000
    712       3.5558      0.00000
    713       3.5659      0.00000
    714       3.5660      0.00000
    715       3.5702      0.00000
    716       3.5703      0.00000
    717       3.5741      0.00000
    718       3.5775      0.00000
    719       3.5827      0.00000
    720       3.5850      0.00000
    721       3.5865      0.00000
    722       3.5896      0.00000
    723       3.6033      0.00000
    724       3.6034      0.00000
    725       3.6282      0.00000
    726       3.6283      0.00000
    727       3.6327      0.00000
    728       3.6367      0.00000
    729       3.6367      0.00000
    730       3.6386      0.00000
    731       3.6445      0.00000
    732       3.6464      0.00000
    733       3.6499      0.00000
    734       3.6524      0.00000
    735       3.6875      0.00000
    736       3.6877      0.00000
    737       3.7000      0.00000
    738       3.7001      0.00000
    739       3.7039      0.00000
    740       3.7040      0.00000
    741       3.7117      0.00000
    742       3.7210      0.00000
    743       3.7253      0.00000
    744       3.7262      0.00000
    745       3.7299      0.00000
    746       3.7508      0.00000
    747       3.7509      0.00000
    748       3.7663      0.00000
    749       3.7695      0.00000
    750       3.7792      0.00000
    751       3.7841      0.00000
    752       3.8118      0.00000
    753       3.8119      0.00000
    754       3.8383      0.00000
    755       3.8406      0.00000
    756       3.8890      0.00000
    757       6.7878      0.00000
    758       7.8652      0.00000
    759       7.8745      0.00000
    760       7.9429      0.00000
    761       7.9523      0.00000
    762       8.4770      0.00000
    763       8.4772      0.00000
    764       8.7779      0.00000
    765       8.7878      0.00000
    766       8.7887      0.00000
    767       8.7997      0.00000
    768       9.0302      0.00000
    769       9.0305      0.00000
    770       9.1551      0.00000
    771       9.1553      0.00000
    772       9.1618      0.00000
    773       9.1622      0.00000
    774       9.2617      0.00000
    775       9.2622      0.00000
    776       9.5587      0.00000
    777       9.5590      0.00000
    778       9.5595      0.00000
    779       9.5595      0.00000
    780       9.7446      0.00000
    781       9.7453      0.00000
    782       9.7532      0.00000
    783       9.7539      0.00000
    784       9.9275      0.00000
    785       9.9413      0.00000
    786       9.9704      0.00000
    787       9.9828      0.00000
    788      10.1700      0.00000
    789      10.1836      0.00000
    790      10.1839      0.00000
    791      10.1952      0.00000
    792      10.4893      0.00000
    793      10.4924      0.00000
    794      10.4973      0.00000
    795      10.5044      0.00000
    796      10.8320      0.00000
    797      10.8451      0.00000
    798      10.8454      0.00000
    799      10.8472      0.00000
    800      10.8475      0.00000
    801      10.8588      0.00000
    802      10.8623      0.00000
    803      10.9238      0.00000
    804      10.9285      0.00000
    805      10.9298      0.00000
    806      10.9328      0.00000
    807      10.9646      0.00000
    808      10.9652      0.00000
    809      10.9712      0.00000
    810      10.9713      0.00000
    811      10.9984      0.00000
    812      11.0179      0.00000
    813      11.0191      0.00000
    814      11.0199      0.00000
    815      11.0272      0.00000
    816      11.0274      0.00000
    817      11.1124      0.00000
    818      11.1158      0.00000
    819      11.1180      0.00000
    820      11.1255      0.00000
    821      11.1599      0.00000
    822      11.1649      0.00000
    823      11.1732      0.00000
    824      11.1733      0.00000
    825      11.1824      0.00000
    826      11.1827      0.00000
    827      11.1844      0.00000
    828      11.1849      0.00000
    829      11.1947      0.00000
    830      11.2001      0.00000
    831      11.2070      0.00000
    832      11.2120      0.00000
    833      11.2992      0.00000
    834      11.3115      0.00000
    835      11.3118      0.00000
    836      11.3389      0.00000
    837      11.4260      0.00000
    838      11.4270      0.00000
    839      11.4347      0.00000
    840      11.4354      0.00000
    841      11.4743      0.00000
    842      11.4747      0.00000
    843      11.4822      0.00000
    844      11.4825      0.00000
    845      11.5105      0.00000
    846      11.5123      0.00000
    847      11.5131      0.00000
    848      11.5172      0.00000
    849      11.5253      0.00000
    850      11.5339      0.00000
    851      11.5508      0.00000
    852      11.5575      0.00000
    853      11.5722      0.00000
    854      11.5735      0.00000
    855      11.5983      0.00000
    856      11.5986      0.00000
    857      11.6218      0.00000
    858      11.6227      0.00000
    859      11.6434      0.00000
    860      11.6438      0.00000
    861      11.6621      0.00000
    862      11.6626      0.00000
    863      11.6731      0.00000
    864      11.6737      0.00000
    865      11.6966      0.00000
    866      11.7311      0.00000
    867      11.7443      0.00000
    868      11.7463      0.00000
    869      11.7504      0.00000
    870      11.8057      0.00000
    871      11.8087      0.00000
    872      11.8419      0.00000
    873      11.8460      0.00000
    874      11.9023      0.00000
    875      11.9037      0.00000
    876      11.9769      0.00000
    877      11.9860      0.00000
    878      12.0666      0.00000
    879      12.0669      0.00000
    880      12.0730      0.00000
    881      12.0735      0.00000
    882      12.1630      0.00000
    883      12.1692      0.00000
    884      12.1722      0.00000
    885      12.2925      0.00000
    886      12.2932      0.00000
    887      12.3463      0.00000
    888      12.4037      0.00000
    889      12.4044      0.00000
    890      12.4887      0.00000
    891      12.4960      0.00000
    892      12.5087      0.00000
    893      12.5170      0.00000
    894      12.5270      0.00000
    895      12.5389      0.00000
    896      12.5699      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.695  -0.065  -0.086  -0.049  -0.106 -11.086  -0.063  -0.083
 -0.065 -10.972   0.086  -0.139  -0.006  -0.063 -11.353   0.083
 -0.086   0.086 -10.616   0.045   0.104  -0.083   0.083 -11.009
 -0.049  -0.139   0.045 -10.828   0.062  -0.047  -0.136   0.044
 -0.106  -0.006   0.104   0.062 -10.790  -0.103  -0.006   0.101
-11.086  -0.063  -0.083  -0.047  -0.103 -11.438  -0.060  -0.079
 -0.063 -11.353   0.083  -0.136  -0.006  -0.060 -11.697   0.081
 -0.083   0.083 -11.009   0.044   0.101  -0.079   0.081 -11.364
 -0.047  -0.136   0.044 -11.214   0.060  -0.045  -0.132   0.043
 -0.103  -0.006   0.101   0.060 -11.177  -0.100  -0.007   0.098
 -0.001   0.004   0.003   0.005   0.002  -0.002   0.005   0.003
 -0.003   0.009   0.006   0.011   0.003  -0.004   0.009   0.005
  0.025  -0.021   0.011   0.010   0.040   0.025  -0.021   0.011
  0.010   0.018   0.051  -0.007  -0.003   0.010   0.017   0.052
  0.038   0.010  -0.014  -0.027  -0.008   0.038   0.010  -0.014
  0.029  -0.028   0.015   0.014   0.052   0.029  -0.029   0.015
  0.014   0.022   0.064  -0.010  -0.004   0.014   0.022   0.065
  0.048   0.014  -0.015  -0.037  -0.013   0.048   0.014  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.739   0.070   0.255   0.115   0.056  -8.234   0.068   0.247
  0.070  -7.576  -0.069  -0.015   0.002   0.068  -8.076  -0.067
  0.255  -0.069  -7.892   0.003  -0.156   0.247  -0.067  -8.383
  0.115  -0.015   0.003  -7.629  -0.091   0.112  -0.014   0.003
  0.056   0.002  -0.156  -0.091  -7.639   0.054   0.003  -0.151
 -8.234   0.068   0.247   0.112   0.054  -8.688   0.066   0.239
  0.068  -8.076  -0.067  -0.014   0.003   0.066  -8.534  -0.065
  0.247  -0.067  -8.383   0.003  -0.151   0.239  -0.065  -8.832
  0.112  -0.014   0.003  -8.127  -0.088   0.109  -0.014   0.003
  0.054   0.003  -0.151  -0.088  -8.138   0.052   0.003  -0.146
  0.063  -0.015   0.011   0.009  -0.043   0.063  -0.015   0.011
  0.123  -0.029   0.021   0.017  -0.084   0.123  -0.029   0.021
 -0.011   0.033  -0.015  -0.008  -0.046  -0.009   0.031  -0.014
 -0.008  -0.005  -0.034   0.030   0.003  -0.008  -0.004  -0.030
 -0.025  -0.008   0.008   0.038   0.026  -0.022  -0.008   0.007
 -0.017   0.043  -0.021  -0.010  -0.061  -0.015   0.040  -0.019
 -0.010  -0.007  -0.046   0.038   0.003  -0.009  -0.005  -0.041
 -0.032  -0.010   0.013   0.050   0.033  -0.029  -0.009   0.012
 total augmentation occupancy for first ion, spin component:           1
 10.282   0.142   2.456  -1.575   1.837  -8.722   0.027  -1.677   1.887  -1.396  -0.570   0.096  -0.679  -0.208  -0.984   0.102
  0.142  10.698  -0.044  -0.270  -2.625   0.026  -8.478  -0.206   0.325   2.653  -0.106  -0.004   0.789  -0.393  -0.095  -0.112
  2.456  -0.044   9.123  -1.704  -1.494  -1.674  -0.205  -8.101   1.455   0.938   0.008  -0.034  -0.143  -1.264  -0.028   0.024
 -1.575  -0.270  -1.704  10.259   0.668   1.885   0.322   1.455  -8.141  -0.863  -0.282   0.028   0.008   0.465   0.763  -0.005
  1.837  -2.625  -1.494   0.668  11.088  -1.397   2.652   0.945  -0.862  -9.221   0.553  -0.038  -1.110   0.175   0.208   0.166
 -8.722   0.026  -1.674   1.885  -1.397   8.411  -0.192   0.983  -2.199   1.040   0.595  -0.112   0.706   0.186   1.091  -0.106
  0.027  -8.478  -0.205   0.322   2.652  -0.192   7.563   0.440  -0.389  -2.708   0.118  -0.004  -0.828   0.428   0.096   0.129
 -1.677  -0.206  -8.101   1.455   0.945   0.983   0.440   8.261  -1.278  -0.433  -0.018   0.032   0.163   1.382  -0.069  -0.029
  1.887   0.325   1.455  -8.141  -0.862  -2.199  -0.389  -1.278   7.314   1.075   0.312  -0.047  -0.000  -0.494  -0.827   0.001
 -1.396   2.653   0.938  -0.863  -9.221   1.040  -2.708  -0.433   1.075   8.624  -0.635   0.071   1.166  -0.155  -0.275  -0.188
 -0.570  -0.106   0.008  -0.282   0.553   0.595   0.118  -0.018   0.312  -0.635   3.258  -0.609   0.100   0.021  -0.014  -0.019
  0.096  -0.004  -0.034   0.028  -0.038  -0.112  -0.004   0.032  -0.047   0.071  -0.609   0.141  -0.022  -0.000   0.002   0.004
 -0.679   0.789  -0.143   0.008  -1.110   0.706  -0.828   0.163  -0.000   1.166   0.100  -0.022   0.595   0.006   0.051  -0.099
 -0.208  -0.393  -1.264   0.465   0.175   0.186   0.428   1.382  -0.494  -0.155   0.021  -0.000   0.006   0.509   0.048  -0.002
 -0.984  -0.095  -0.028   0.763   0.208   1.091   0.096  -0.069  -0.827  -0.275  -0.014   0.002   0.051   0.048   0.440  -0.008
  0.102  -0.112   0.024  -0.005   0.166  -0.106   0.129  -0.029   0.001  -0.188  -0.019   0.004  -0.099  -0.002  -0.008   0.020
  0.009   0.061   0.210  -0.055  -0.014  -0.011  -0.070  -0.241   0.067   0.014  -0.001   0.000  -0.002  -0.087  -0.008   0.000
  0.169  -0.001  -0.028  -0.115  -0.035  -0.196  -0.003   0.035   0.138   0.052   0.006  -0.001  -0.008  -0.008  -0.078   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.080   0.425   3.006  -0.216   2.100  -4.604  -0.302  -2.337   0.252  -1.689   0.012  -0.025  -0.275  -0.201  -0.176   0.025
  0.425   8.915  -0.587  -0.069  -1.389  -0.304  -6.000   0.436   0.079   1.171  -0.057  -0.018   0.279  -0.115  -0.106  -0.008
  3.006  -0.587   5.299  -1.624  -1.884  -2.336   0.428  -3.228   1.343   1.426  -0.054  -0.018  -0.073  -0.310  -0.179   0.008
 -0.216  -0.069  -1.624   8.344   0.134   0.261   0.078   1.339  -5.549  -0.187  -0.045  -0.024  -0.002   0.247   0.218  -0.006
  2.100  -1.389  -1.884   0.134   8.316  -1.697   1.170   1.436  -0.183  -5.576   0.082   0.066  -0.411   0.137  -0.012   0.022
 -4.604  -0.304  -2.336   0.261  -1.697   2.848   0.226   1.846  -0.217   1.345  -0.020   0.021   0.194   0.153   0.100  -0.016
 -0.302  -6.000   0.428   0.078   1.170   0.226   3.932  -0.337  -0.076  -0.943   0.042   0.014  -0.198   0.075   0.078   0.006
 -2.337   0.436  -3.228   1.339   1.436   1.846  -0.337   1.764  -1.075  -1.124   0.039   0.013   0.051   0.196   0.160  -0.008
  0.252   0.079   1.343  -5.549  -0.183  -0.217  -0.076  -1.075   3.598   0.160   0.021   0.017   0.001  -0.177  -0.146   0.004
 -1.689   1.171   1.426  -0.187  -5.576   1.345  -0.943  -1.124   0.160   3.629  -0.042  -0.049   0.292  -0.106   0.022  -0.018
  0.012  -0.057  -0.054  -0.045   0.082  -0.020   0.042   0.039   0.021  -0.042  -0.110   0.063  -0.015   0.002  -0.000   0.003
 -0.025  -0.018  -0.018  -0.024   0.066   0.021   0.014   0.013   0.017  -0.049   0.063  -0.014   0.002   0.002   0.001  -0.001
 -0.275   0.279  -0.073  -0.002  -0.411   0.194  -0.198   0.051   0.001   0.292  -0.015   0.002   0.047   0.000   0.003  -0.003
 -0.201  -0.115  -0.310   0.247   0.137   0.153   0.075   0.196  -0.177  -0.106   0.002   0.002   0.000   0.036   0.019  -0.001
 -0.176  -0.106  -0.179   0.218  -0.012   0.100   0.078   0.160  -0.146   0.022  -0.000   0.001   0.003   0.019   0.016   0.000
  0.025  -0.008   0.008  -0.006   0.022  -0.016   0.006  -0.008   0.004  -0.018   0.003  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.002   0.012  -0.006  -0.008  -0.008   0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.000   0.001   0.002  -0.000   0.015   0.003  -0.001  -0.003  -0.000  -0.011   0.002  -0.000   0.001  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.496   0.776   6.002   7.275
    2        0.498   0.780   6.006   7.285
    3        0.495   0.773   5.999   7.267
    4        0.497   0.779   6.005   7.282
    5        0.495   0.774   6.000   7.269
    6        0.496   0.776   6.003   7.276
    7        0.497   0.779   6.005   7.281
    8        0.497   0.779   6.005   7.282
    9        0.496   0.775   6.002   7.273
   10        0.497   0.779   6.005   7.281
   11        0.497   0.779   6.005   7.281
   12        0.496   0.776   6.002   7.274
   13        0.497   0.779   6.005   7.282
   14        0.496   0.774   6.001   7.271
   15        0.497   0.778   6.004   7.278
   16        0.496   0.775   6.002   7.272
   17        0.498   0.780   6.006   7.285
   18        0.495   0.773   6.000   7.268
   19        0.496   0.776   6.003   7.276
   20        0.498   0.781   6.006   7.285
   21        0.495   0.772   5.999   7.266
   22        0.498   0.779   6.005   7.282
   23        0.495   0.774   6.001   7.270
   24        0.497   0.777   6.003   7.276
   25        0.497   0.779   6.005   7.281
   26        0.498   0.779   6.006   7.283
   27        0.496   0.776   6.002   7.273
   28        0.497   0.779   6.005   7.281
   29        0.497   0.779   6.005   7.281
   30        0.496   0.776   6.002   7.274
   31        0.498   0.779   6.005   7.282
   32        0.495   0.774   6.001   7.270
   33        0.497   0.777   6.004   7.278
   34        0.496   0.776   6.002   7.274
   35        0.498   0.780   6.006   7.285
   36        0.495   0.773   6.000   7.268
   37        1.600   3.542   0.000   5.143
   38        1.600   3.545   0.000   5.144
   39        1.600   3.542   0.000   5.142
   40        1.600   3.545   0.000   5.144
   41        1.600   3.548   0.000   5.148
   42        1.601   3.546   0.000   5.147
   43        1.598   3.560   0.000   5.158
   44        1.598   3.565   0.000   5.162
   45        1.601   3.541   0.000   5.142
   46        1.600   3.543   0.000   5.142
   47        1.600   3.541   0.000   5.142
   48        1.600   3.544   0.000   5.144
   49        1.600   3.548   0.000   5.148
   50        1.600   3.544   0.000   5.145
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.600   3.539   0.000   5.140
   54        1.600   3.544   0.000   5.144
   55        1.600   3.543   0.000   5.143
   56        1.600   3.541   0.000   5.141
   57        1.600   3.544   0.000   5.144
   58        1.600   3.544   0.000   5.145
   59        1.598   3.561   0.000   5.159
   60        1.598   3.564   0.000   5.162
   61        1.600   3.542   0.000   5.143
   62        1.600   3.547   0.000   5.146
   63        1.600   3.543   0.000   5.143
   64        1.600   3.546   0.000   5.145
   65        1.601   3.543   0.000   5.144
   66        1.601   3.544   0.000   5.144
   67        1.598   3.563   0.000   5.161
   68        1.598   3.564   0.000   5.162
   69        1.600   3.543   0.000   5.143
   70        1.600   3.545   0.000   5.145
   71        1.600   3.542   0.000   5.142
   72        1.600   3.547   0.000   5.147
   73        1.601   3.543   0.000   5.144
   74        1.601   3.541   0.000   5.141
   75        1.598   3.564   0.000   5.161
   76        1.598   3.563   0.000   5.161
   77        1.600   3.542   0.000   5.142
   78        1.600   3.546   0.000   5.145
   79        1.600   3.542   0.000   5.143
   80        1.600   3.545   0.000   5.145
   81        1.601   3.541   0.000   5.141
   82        1.601   3.543   0.000   5.143
   83        1.598   3.564   0.000   5.162
   84        1.598   3.564   0.000   5.161
   85        1.600   3.543   0.000   5.143
   86        1.600   3.544   0.000   5.144
   87        1.601   3.541   0.000   5.142
   88        1.600   3.544   0.000   5.144
   89        1.600   3.545   0.000   5.145
   90        1.600   3.547   0.000   5.148
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.600   3.542   0.000   5.143
   94        1.600   3.541   0.000   5.141
   95        1.600   3.539   0.000   5.140
   96        1.600   3.544   0.000   5.144
   97        1.601   3.546   0.000   5.146
   98        1.600   3.545   0.000   5.145
   99        1.598   3.564   0.000   5.162
  100        1.598   3.560   0.000   5.158
  101        1.600   3.541   0.000   5.142
  102        1.600   3.545   0.000   5.144
  103        1.601   3.542   0.000   5.143
  104        1.600   3.543   0.000   5.142
  105        1.600   3.544   0.000   5.145
  106        1.600   3.547   0.000   5.148
  107        1.598   3.564   0.000   5.162
  108        1.598   3.562   0.000   5.160
  109        1.600   3.542   0.000   5.143
  110        1.600   3.545   0.000   5.145
  111        1.600   3.542   0.000   5.142
  112        1.600   3.545   0.000   5.144
  113        1.600   3.548   0.000   5.148
  114        1.601   3.546   0.000   5.147
  115        1.598   3.560   0.000   5.158
  116        1.598   3.565   0.000   5.163
  117        1.601   3.541   0.000   5.142
  118        1.600   3.542   0.000   5.142
  119        1.600   3.541   0.000   5.142
  120        1.600   3.544   0.000   5.144
  121        1.600   3.548   0.000   5.148
  122        1.600   3.544   0.000   5.145
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.600   3.539   0.000   5.140
  126        1.600   3.544   0.000   5.144
  127        1.600   3.543   0.000   5.144
  128        1.600   3.541   0.000   5.140
  129        1.600   3.544   0.000   5.144
  130        1.600   3.545   0.000   5.145
  131        1.598   3.561   0.000   5.159
  132        1.598   3.564   0.000   5.162
  133        1.600   3.542   0.000   5.142
  134        1.600   3.547   0.000   5.146
  135        1.600   3.543   0.000   5.143
  136        1.600   3.546   0.000   5.145
  137        1.601   3.543   0.000   5.144
  138        1.601   3.543   0.000   5.144
  139        1.598   3.563   0.000   5.161
  140        1.598   3.564   0.000   5.162
  141        1.600   3.543   0.000   5.143
  142        1.600   3.545   0.000   5.145
  143        1.600   3.542   0.000   5.142
  144        1.600   3.547   0.000   5.146
  145        1.601   3.544   0.000   5.144
  146        1.601   3.541   0.000   5.141
  147        1.598   3.564   0.000   5.161
  148        1.598   3.563   0.000   5.161
  149        1.600   3.542   0.000   5.142
  150        1.600   3.546   0.000   5.145
  151        1.600   3.542   0.000   5.143
  152        1.600   3.545   0.000   5.145
  153        1.601   3.541   0.000   5.141
  154        1.601   3.543   0.000   5.143
  155        1.598   3.564   0.000   5.162
  156        1.598   3.564   0.000   5.161
  157        1.600   3.543   0.000   5.144
  158        1.600   3.544   0.000   5.144
  159        1.601   3.541   0.000   5.142
  160        1.600   3.544   0.000   5.144
  161        1.600   3.545   0.000   5.145
  162        1.600   3.548   0.000   5.148
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.600   3.542   0.000   5.142
  166        1.600   3.541   0.000   5.141
  167        1.600   3.539   0.000   5.140
  168        1.600   3.545   0.000   5.145
  169        1.601   3.546   0.000   5.146
  170        1.600   3.545   0.000   5.145
  171        1.598   3.564   0.000   5.162
  172        1.598   3.560   0.000   5.158
  173        1.600   3.542   0.000   5.142
  174        1.600   3.545   0.000   5.145
  175        1.601   3.542   0.000   5.143
  176        1.600   3.543   0.000   5.142
  177        1.600   3.544   0.000   5.145
  178        1.600   3.548   0.000   5.148
  179        1.598   3.564   0.000   5.162
  180        1.598   3.562   0.000   5.160
  181        0.659   1.020   0.000   1.679
  182        0.660   1.024   0.000   1.684
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.658   1.015   0.000   1.673
  186        0.660   1.024   0.000   1.683
  187        0.659   1.021   0.000   1.680
  188        0.660   1.023   0.000   1.683
  189        0.659   1.023   0.000   1.683
  190        0.659   1.020   0.000   1.679
  191        0.659   1.021   0.000   1.679
  192        0.659   1.021   0.000   1.680
  193        0.660   1.024   0.000   1.684
  194        0.659   1.020   0.000   1.679
  195        0.660   1.024   0.000   1.684
  196        0.658   1.016   0.000   1.673
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.660   1.024   0.000   1.684
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.658   1.015   0.000   1.673
  204        0.660   1.024   0.000   1.684
  205        0.659   1.021   0.000   1.680
  206        0.660   1.024   0.000   1.683
  207        0.660   1.023   0.000   1.683
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.660   1.024   0.000   1.684
  212        0.659   1.020   0.000   1.679
  213        0.660   1.024   0.000   1.684
  214        0.658   1.016   0.000   1.673
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.949 575.693 216.1201063.762



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.284   3.374
    2        0.020   0.070   3.279   3.370
    3        0.020   0.070   3.289   3.379
    4        0.020   0.070   3.280   3.370
    5        0.020   0.070   3.286   3.376
    6        0.020   0.070   3.283   3.374
    7        0.020   0.070   3.286   3.377
    8        0.020   0.070   3.286   3.376
    9        0.020   0.070   3.292   3.382
   10        0.020   0.070   3.286   3.377
   11        0.020   0.070   3.286   3.377
   12        0.020   0.070   3.292   3.382
   13        0.020   0.070   3.280   3.370
   14        0.020   0.070   3.285   3.375
   15        0.020   0.070   3.282   3.372
   16        0.020   0.070   3.285   3.375
   17        0.020   0.070   3.279   3.370
   18        0.020   0.070   3.289   3.379
   19        0.020   0.070   3.283   3.373
   20        0.020   0.070   3.279   3.369
   21        0.020   0.070   3.290   3.380
   22        0.020   0.070   3.280   3.370
   23        0.020   0.070   3.286   3.376
   24        0.020   0.070   3.283   3.373
   25        0.020   0.070   3.287   3.377
   26        0.020   0.070   3.286   3.376
   27        0.020   0.070   3.292   3.382
   28        0.020   0.070   3.286   3.377
   29        0.020   0.070   3.287   3.377
   30        0.020   0.070   3.292   3.382
   31        0.020   0.070   3.280   3.370
   32        0.020   0.070   3.286   3.376
   33        0.020   0.070   3.282   3.373
   34        0.020   0.070   3.284   3.374
   35        0.020   0.070   3.279   3.370
   36        0.020   0.070   3.289   3.379
   37        0.006   0.103   0.000   0.109
   38        0.007   0.111   0.000   0.118
   39        0.006   0.102   0.000   0.109
   40        0.007   0.110   0.000   0.117
   41        0.009   0.033   0.000   0.042
   42        0.008   0.033   0.000   0.041
   43        0.012   0.119   0.000   0.131
   44        0.012   0.120   0.000   0.132
   45        0.006   0.102   0.000   0.109
   46        0.007   0.111   0.000   0.118
   47        0.006   0.102   0.000   0.109
   48        0.007   0.110   0.000   0.117
   49        0.008   0.033   0.000   0.041
   50        0.008   0.032   0.000   0.041
   51        0.011   0.119   0.000   0.130
   52        0.012   0.120   0.000   0.132
   53        0.006   0.102   0.000   0.108
   54        0.007   0.111   0.000   0.118
   55        0.006   0.103   0.000   0.110
   56        0.007   0.110   0.000   0.117
   57        0.008   0.032   0.000   0.040
   58        0.008   0.032   0.000   0.040
   59        0.011   0.119   0.000   0.130
   60        0.012   0.120   0.000   0.132
   61        0.006   0.100   0.000   0.106
   62        0.007   0.110   0.000   0.117
   63        0.006   0.100   0.000   0.107
   64        0.007   0.110   0.000   0.117
   65        0.008   0.030   0.000   0.039
   66        0.008   0.030   0.000   0.038
   67        0.012   0.121   0.000   0.132
   68        0.012   0.120   0.000   0.132
   69        0.006   0.100   0.000   0.106
   70        0.007   0.110   0.000   0.117
   71        0.006   0.100   0.000   0.106
   72        0.007   0.110   0.000   0.117
   73        0.008   0.030   0.000   0.038
   74        0.008   0.029   0.000   0.038
   75        0.012   0.120   0.000   0.131
   76        0.012   0.121   0.000   0.132
   77        0.006   0.100   0.000   0.106
   78        0.007   0.110   0.000   0.117
   79        0.006   0.100   0.000   0.106
   80        0.007   0.110   0.000   0.117
   81        0.008   0.029   0.000   0.038
   82        0.008   0.030   0.000   0.038
   83        0.012   0.120   0.000   0.132
   84        0.012   0.120   0.000   0.131
   85        0.006   0.103   0.000   0.110
   86        0.007   0.110   0.000   0.117
   87        0.006   0.102   0.000   0.109
   88        0.007   0.111   0.000   0.118
   89        0.008   0.032   0.000   0.041
   90        0.008   0.033   0.000   0.041
   91        0.012   0.120   0.000   0.132
   92        0.011   0.119   0.000   0.130
   93        0.006   0.102   0.000   0.109
   94        0.007   0.110   0.000   0.117
   95        0.006   0.102   0.000   0.108
   96        0.007   0.111   0.000   0.118
   97        0.008   0.032   0.000   0.041
   98        0.008   0.032   0.000   0.041
   99        0.012   0.120   0.000   0.132
  100        0.012   0.119   0.000   0.131
  101        0.006   0.102   0.000   0.109
  102        0.007   0.110   0.000   0.117
  103        0.006   0.103   0.000   0.109
  104        0.007   0.111   0.000   0.118
  105        0.008   0.032   0.000   0.041
  106        0.009   0.033   0.000   0.041
  107        0.012   0.120   0.000   0.132
  108        0.011   0.119   0.000   0.130
  109        0.006   0.103   0.000   0.109
  110        0.007   0.111   0.000   0.118
  111        0.006   0.102   0.000   0.109
  112        0.007   0.110   0.000   0.117
  113        0.009   0.033   0.000   0.042
  114        0.008   0.033   0.000   0.041
  115        0.012   0.119   0.000   0.131
  116        0.012   0.120   0.000   0.132
  117        0.006   0.102   0.000   0.109
  118        0.007   0.111   0.000   0.118
  119        0.006   0.103   0.000   0.109
  120        0.007   0.110   0.000   0.117
  121        0.008   0.033   0.000   0.041
  122        0.008   0.032   0.000   0.041
  123        0.011   0.119   0.000   0.130
  124        0.012   0.120   0.000   0.132
  125        0.006   0.102   0.000   0.108
  126        0.007   0.111   0.000   0.118
  127        0.006   0.103   0.000   0.110
  128        0.007   0.110   0.000   0.117
  129        0.008   0.032   0.000   0.040
  130        0.008   0.032   0.000   0.040
  131        0.011   0.119   0.000   0.130
  132        0.012   0.120   0.000   0.132
  133        0.006   0.100   0.000   0.106
  134        0.007   0.110   0.000   0.117
  135        0.006   0.100   0.000   0.107
  136        0.007   0.110   0.000   0.117
  137        0.008   0.030   0.000   0.038
  138        0.008   0.030   0.000   0.038
  139        0.012   0.121   0.000   0.132
  140        0.012   0.120   0.000   0.132
  141        0.006   0.100   0.000   0.106
  142        0.007   0.110   0.000   0.117
  143        0.006   0.100   0.000   0.106
  144        0.007   0.110   0.000   0.117
  145        0.008   0.030   0.000   0.038
  146        0.008   0.029   0.000   0.038
  147        0.012   0.120   0.000   0.131
  148        0.012   0.121   0.000   0.132
  149        0.006   0.100   0.000   0.106
  150        0.007   0.110   0.000   0.117
  151        0.006   0.100   0.000   0.106
  152        0.007   0.110   0.000   0.117
  153        0.008   0.029   0.000   0.038
  154        0.008   0.030   0.000   0.038
  155        0.012   0.120   0.000   0.132
  156        0.012   0.120   0.000   0.131
  157        0.006   0.103   0.000   0.110
  158        0.007   0.110   0.000   0.117
  159        0.006   0.103   0.000   0.109
  160        0.007   0.111   0.000   0.118
  161        0.008   0.032   0.000   0.041
  162        0.008   0.033   0.000   0.041
  163        0.012   0.120   0.000   0.132
  164        0.011   0.119   0.000   0.130
  165        0.006   0.102   0.000   0.109
  166        0.007   0.110   0.000   0.117
  167        0.006   0.102   0.000   0.108
  168        0.007   0.111   0.000   0.118
  169        0.008   0.032   0.000   0.041
  170        0.008   0.032   0.000   0.041
  171        0.012   0.120   0.000   0.132
  172        0.012   0.119   0.000   0.131
  173        0.006   0.102   0.000   0.109
  174        0.007   0.110   0.000   0.117
  175        0.006   0.103   0.000   0.109
  176        0.007   0.111   0.000   0.118
  177        0.008   0.032   0.000   0.041
  178        0.009   0.033   0.000   0.041
  179        0.012   0.120   0.000   0.132
  180        0.011   0.119   0.000   0.130
  181        0.011   0.026   0.000   0.037
  182        0.011   0.026   0.000   0.037
  183        0.011   0.026   0.000   0.037
  184        0.011   0.026   0.000   0.037
  185        0.011   0.026   0.000   0.037
  186        0.011   0.026   0.000   0.037
  187        0.011   0.027   0.000   0.038
  188        0.011   0.027   0.000   0.038
  189        0.011   0.027   0.000   0.038
  190        0.011   0.027   0.000   0.038
  191        0.011   0.027   0.000   0.038
  192        0.011   0.027   0.000   0.038
  193        0.011   0.026   0.000   0.037
  194        0.011   0.026   0.000   0.037
  195        0.011   0.026   0.000   0.037
  196        0.011   0.026   0.000   0.037
  197        0.011   0.026   0.000   0.037
  198        0.011   0.026   0.000   0.037
  199        0.011   0.026   0.000   0.037
  200        0.011   0.026   0.000   0.037
  201        0.011   0.026   0.000   0.037
  202        0.011   0.026   0.000   0.037
  203        0.011   0.026   0.000   0.037
  204        0.011   0.026   0.000   0.037
  205        0.011   0.027   0.000   0.038
  206        0.011   0.027   0.000   0.038
  207        0.011   0.027   0.000   0.038
  208        0.011   0.027   0.000   0.038
  209        0.011   0.027   0.000   0.038
  210        0.011   0.027   0.000   0.038
  211        0.011   0.026   0.000   0.037
  212        0.011   0.026   0.000   0.037
  213        0.011   0.026   0.000   0.037
  214        0.011   0.026   0.000   0.037
  215        0.011   0.026   0.000   0.037
  216        0.011   0.026   0.000   0.037
--------------------------------------------------
tot          2.318  16.553 118.262 137.133

    CHARGE:  cpu time      0.1064: real time      0.1064
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      0.9977: real time      0.9987
    STRESS:  cpu time      7.4168: real time      7.4227
    FORCOR:  cpu time      1.1228: real time      1.1233
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3214.61297  3214.61297  3214.61297
  Ewald  -22688.68675-17863.38545-19086.82248    -0.45587     0.04066   991.03762
  Hartree  8405.18367 10658.34347 10306.00071    -0.26921    -0.02972   509.88642
  E(xc)   -6626.95203 -6628.48889 -6629.81598     0.00046    -0.00008     4.96516
  Local   -4641.07228-11708.07022-10085.39499     0.70672     0.01193 -1598.64816
  n-local -2834.45520 -2800.48417 -2791.80621    -0.00790     0.00044   -11.31382
  augment  2444.13465  2429.00063  2417.26683     0.00113    -0.00626    11.50406
  Kinetic 22707.77072 22685.46054 22655.12975     0.00438    -0.01855    92.68853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.46425   -13.01113    -0.82940    -0.02029    -0.00157     0.11981
  in kB     -11.46297    -7.66257    -0.48845    -0.01195    -0.00092     0.07056
  external pressure =       -6.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2720.51
      direct lattice vectors                 reciprocal lattice vectors
    11.676826194  0.000034242  0.312700963     0.085696762 -0.000000230 -0.002130457
     0.000043649 15.927048482  0.000034278    -0.000000180  0.062786272 -0.000000136
     0.363905406  0.000032704 14.637947159    -0.001830684 -0.000000142  0.068361102

  length of vectors
    11.681012450 15.927048482 14.642469879     0.085723240  0.062786272  0.068385610


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.130E+02 0.329E+02 0.964E+01   0.116E+02 -.326E+02 -.985E+01   0.148E+01 -.170E+00 0.103E+00   -.317E-03 0.368E-02 0.154E-02
   -.139E+02 -.338E+02 0.964E+01   0.126E+02 0.335E+02 -.980E+01   0.151E+01 0.166E+00 0.119E+00   -.716E-04 -.775E-03 0.857E-03
   -.130E+02 0.335E+02 0.894E+01   0.117E+02 -.332E+02 -.916E+01   0.144E+01 -.176E+00 0.133E+00   -.666E-03 0.299E-02 0.647E-03
   -.149E+02 -.330E+02 0.109E+02   0.136E+02 0.327E+02 -.111E+02   0.153E+01 0.167E+00 0.994E-01   -.236E-03 -.719E-03 -.100E-02
   -.123E+02 0.332E+02 0.850E+01   0.110E+02 -.330E+02 -.866E+01   0.147E+01 -.170E+00 0.111E+00   0.165E-03 0.381E-02 -.806E-03
   -.148E+02 -.338E+02 0.971E+01   0.135E+02 0.335E+02 -.995E+01   0.149E+01 0.168E+00 0.143E+00   -.306E-03 -.214E-02 0.795E-03
   -.128E+02 0.377E+02 0.103E+02   0.115E+02 -.374E+02 -.105E+02   0.144E+01 -.166E+00 0.149E+00   0.913E-05 0.179E-02 -.758E-03
   -.126E+02 -.377E+02 0.927E+01   0.113E+02 0.374E+02 -.952E+01   0.143E+01 0.165E+00 0.171E+00   0.473E-03 -.186E-02 0.416E-03
   -.128E+02 0.374E+02 0.961E+01   0.116E+02 -.371E+02 -.990E+01   0.140E+01 -.172E+00 0.171E+00   -.367E-03 0.125E-02 0.105E-02
   -.129E+02 -.376E+02 0.103E+02   0.116E+02 0.374E+02 -.106E+02   0.144E+01 0.169E+00 0.146E+00   0.109E-03 -.151E-02 0.385E-04
   -.125E+02 0.377E+02 0.930E+01   0.113E+02 -.375E+02 -.956E+01   0.143E+01 -.164E+00 0.170E+00   0.238E-03 0.195E-02 0.834E-03
   -.128E+02 -.373E+02 0.954E+01   0.116E+02 0.370E+02 -.983E+01   0.141E+01 0.171E+00 0.169E+00   -.615E-03 -.671E-03 0.573E-03
   -.150E+02 0.330E+02 0.109E+02   0.136E+02 -.327E+02 -.111E+02   0.153E+01 -.168E+00 0.100E+00   0.622E-04 0.597E-03 -.135E-02
   -.122E+02 -.333E+02 0.856E+01   0.109E+02 0.331E+02 -.872E+01   0.146E+01 0.170E+00 0.113E+00   0.639E-04 -.357E-02 -.114E-02
   -.148E+02 0.338E+02 0.974E+01   0.135E+02 -.336E+02 -.998E+01   0.149E+01 -.166E+00 0.147E+00   -.256E-03 0.206E-02 0.640E-03
   -.130E+02 -.330E+02 0.959E+01   0.116E+02 0.327E+02 -.980E+01   0.148E+01 0.173E+00 0.104E+00   -.238E-03 -.390E-02 0.201E-02
   -.139E+02 0.338E+02 0.970E+01   0.126E+02 -.335E+02 -.987E+01   0.151E+01 -.165E+00 0.123E+00   -.231E-03 0.496E-03 0.141E-02
   -.130E+02 -.336E+02 0.884E+01   0.117E+02 0.333E+02 -.907E+01   0.145E+01 0.177E+00 0.133E+00   -.605E-03 -.310E-02 0.544E-03
   -.130E+02 0.329E+02 0.964E+01   0.116E+02 -.326E+02 -.985E+01   0.148E+01 -.170E+00 0.102E+00   -.214E-03 0.368E-02 0.158E-02
   -.140E+02 -.338E+02 0.964E+01   0.126E+02 0.335E+02 -.981E+01   0.151E+01 0.165E+00 0.119E+00   -.164E-03 -.615E-03 0.951E-03
   -.130E+02 0.335E+02 0.896E+01   0.117E+02 -.333E+02 -.918E+01   0.144E+01 -.179E+00 0.132E+00   -.552E-03 0.309E-02 0.549E-03
   -.149E+02 -.331E+02 0.109E+02   0.136E+02 0.328E+02 -.111E+02   0.153E+01 0.168E+00 0.984E-01   -.261E-03 -.725E-03 -.110E-02
   -.123E+02 0.332E+02 0.853E+01   0.110E+02 -.330E+02 -.869E+01   0.147E+01 -.169E+00 0.111E+00   -.114E-03 0.372E-02 -.704E-03
   -.149E+02 -.338E+02 0.970E+01   0.136E+02 0.335E+02 -.994E+01   0.149E+01 0.167E+00 0.145E+00   -.583E-03 -.218E-02 0.850E-03
   -.128E+02 0.377E+02 0.103E+02   0.115E+02 -.374E+02 -.105E+02   0.144E+01 -.166E+00 0.149E+00   -.102E-03 0.185E-02 -.549E-03
   -.125E+02 -.377E+02 0.928E+01   0.113E+02 0.375E+02 -.953E+01   0.143E+01 0.165E+00 0.171E+00   0.480E-04 -.178E-02 0.353E-03
   -.128E+02 0.374E+02 0.964E+01   0.116E+02 -.371E+02 -.993E+01   0.140E+01 -.172E+00 0.170E+00   -.619E-03 0.101E-02 0.108E-02
   -.129E+02 -.376E+02 0.104E+02   0.116E+02 0.373E+02 -.106E+02   0.144E+01 0.168E+00 0.147E+00   -.297E-03 -.160E-02 0.252E-04
   -.125E+02 0.377E+02 0.930E+01   0.113E+02 -.375E+02 -.956E+01   0.143E+01 -.165E+00 0.169E+00   -.155E-04 0.189E-02 0.664E-03
   -.128E+02 -.373E+02 0.953E+01   0.116E+02 0.370E+02 -.982E+01   0.140E+01 0.169E+00 0.171E+00   -.375E-03 -.833E-03 0.638E-03
   -.150E+02 0.331E+02 0.109E+02   0.136E+02 -.328E+02 -.111E+02   0.153E+01 -.169E+00 0.994E-01   -.414E-03 0.497E-03 -.146E-02
   -.122E+02 -.333E+02 0.851E+01   0.109E+02 0.331E+02 -.867E+01   0.146E+01 0.169E+00 0.114E+00   0.228E-03 -.375E-02 -.117E-02
   -.148E+02 0.338E+02 0.973E+01   0.135E+02 -.336E+02 -.996E+01   0.149E+01 -.167E+00 0.146E+00   -.452E-03 0.208E-02 0.731E-03
   -.130E+02 -.330E+02 0.963E+01   0.116E+02 0.327E+02 -.984E+01   0.148E+01 0.172E+00 0.103E+00   -.236E-03 -.383E-02 0.210E-02
   -.139E+02 0.338E+02 0.974E+01   0.125E+02 -.335E+02 -.991E+01   0.151E+01 -.166E+00 0.121E+00   -.183E-03 0.560E-03 0.139E-02
   -.130E+02 -.336E+02 0.885E+01   0.117E+02 0.334E+02 -.908E+01   0.144E+01 0.177E+00 0.133E+00   -.712E-03 -.302E-02 0.395E-03
   -.817E+02 0.166E+02 -.970E+02   0.108E+03 -.255E+02 0.106E+03   -.263E+02 0.880E+01 -.926E+01   -.214E-02 0.166E-02 -.149E-02
   0.867E+02 0.883E+02 0.677E+02   -.112E+03 -.912E+02 -.841E+02   0.252E+02 0.299E+01 0.165E+02   0.286E-02 0.306E-02 0.234E-02
   -.818E+02 -.179E+02 -.970E+02   0.108E+03 0.266E+02 0.106E+03   -.261E+02 -.867E+01 -.934E+01   -.263E-02 -.128E-02 0.491E-02
   0.854E+02 -.908E+02 0.673E+02   -.111E+03 0.937E+02 -.836E+02   0.251E+02 -.285E+01 0.163E+02   0.395E-02 0.768E-02 -.943E-03
   -.110E+03 -.264E+01 0.631E+02   0.123E+03 0.197E+02 -.784E+02   -.138E+02 -.171E+02 0.153E+02   0.419E-02 -.563E-02 -.477E-03
   -.109E+03 0.737E+00 0.638E+02   0.122E+03 -.176E+02 -.793E+02   -.139E+02 0.169E+02 0.156E+02   -.212E-02 0.236E-02 0.133E-02
   0.112E+03 -.508E+02 -.392E+02   -.125E+03 0.535E+02 0.633E+02   0.129E+02 -.282E+01 -.239E+02   0.300E-02 0.161E-02 -.537E-03
   0.113E+03 0.492E+02 -.406E+02   -.126E+03 -.518E+02 0.648E+02   0.128E+02 0.256E+01 -.240E+02   -.522E-02 -.210E-02 -.550E-02
   -.816E+02 0.171E+02 -.957E+02   0.108E+03 -.261E+02 0.105E+03   -.263E+02 0.888E+01 -.931E+01   -.187E-02 0.853E-03 -.831E-02
   0.856E+02 0.877E+02 0.672E+02   -.111E+03 -.905E+02 -.836E+02   0.252E+02 0.298E+01 0.165E+02   0.248E-02 0.837E-02 0.313E-02
   -.805E+02 -.176E+02 -.983E+02   0.107E+03 0.263E+02 0.107E+03   -.261E+02 -.863E+01 -.927E+01   -.286E-02 -.154E-03 0.768E-02
   0.853E+02 -.905E+02 0.678E+02   -.111E+03 0.934E+02 -.841E+02   0.252E+02 -.289E+01 0.162E+02   0.348E-02 0.231E-02 -.813E-03
   -.109E+03 -.291E+01 0.637E+02   0.123E+03 0.200E+02 -.791E+02   -.138E+02 -.171E+02 0.154E+02   0.118E-02 -.260E-02 0.237E-03
   -.109E+03 0.113E+01 0.633E+02   0.122E+03 -.180E+02 -.788E+02   -.139E+02 0.169E+02 0.155E+02   -.573E-02 -.206E-02 0.336E-02
   0.112E+03 -.506E+02 -.405E+02   -.125E+03 0.534E+02 0.645E+02   0.129E+02 -.277E+01 -.239E+02   0.660E-02 -.124E-02 0.142E-02
   0.113E+03 0.491E+02 -.391E+02   -.125E+03 -.516E+02 0.633E+02   0.129E+02 0.251E+01 -.240E+02   0.820E-05 0.901E-03 -.343E-02
   -.805E+02 0.166E+02 -.970E+02   0.107E+03 -.254E+02 0.106E+03   -.263E+02 0.877E+01 -.923E+01   -.240E-02 0.306E-02 0.420E-02
   0.867E+02 0.879E+02 0.668E+02   -.112E+03 -.907E+02 -.832E+02   0.251E+02 0.300E+01 0.164E+02   0.365E-02 -.327E-02 -.948E-03
   -.817E+02 -.176E+02 -.983E+02   0.108E+03 0.265E+02 0.107E+03   -.261E+02 -.878E+01 -.930E+01   -.215E-02 -.112E-02 -.202E-03
   0.842E+02 -.901E+02 0.669E+02   -.109E+03 0.930E+02 -.832E+02   0.252E+02 -.289E+01 0.164E+02   0.334E-02 0.702E-02 0.959E-04
   -.109E+03 -.309E+01 0.628E+02   0.123E+03 0.202E+02 -.780E+02   -.139E+02 -.171E+02 0.153E+02   0.391E-02 -.707E-02 0.447E-04
   -.108E+03 0.433E+00 0.629E+02   0.122E+03 -.173E+02 -.784E+02   -.139E+02 0.169E+02 0.156E+02   0.337E-02 0.681E-02 -.103E-02
   0.112E+03 -.509E+02 -.411E+02   -.125E+03 0.537E+02 0.653E+02   0.129E+02 -.285E+01 -.240E+02   -.254E-02 0.356E-02 -.486E-02
   0.112E+03 0.491E+02 -.402E+02   -.125E+03 -.515E+02 0.643E+02   0.129E+02 0.248E+01 -.239E+02   -.309E-02 -.300E-02 -.447E-02
   -.821E+02 0.186E+02 -.987E+02   0.108E+03 -.267E+02 0.108E+03   -.263E+02 0.800E+01 -.921E+01   -.182E-02 0.225E-03 -.329E-02
   0.856E+02 0.873E+02 0.678E+02   -.111E+03 -.898E+02 -.843E+02   0.249E+02 0.256E+01 0.165E+02   0.302E-02 0.357E-02 0.414E-03
   -.827E+02 -.183E+02 -.975E+02   0.109E+03 0.265E+02 0.107E+03   -.263E+02 -.804E+01 -.921E+01   -.193E-02 0.168E-02 -.946E-02
   0.851E+02 -.870E+02 0.671E+02   -.110E+03 0.895E+02 -.835E+02   0.248E+02 -.253E+01 0.164E+02   0.349E-02 0.595E-02 -.147E-02
   -.111E+03 -.486E+01 0.637E+02   0.125E+03 0.219E+02 -.790E+02   -.141E+02 -.171E+02 0.154E+02   0.412E-02 -.579E-02 -.806E-03
   -.111E+03 0.489E+01 0.641E+02   0.125E+03 -.219E+02 -.794E+02   -.141E+02 0.171E+02 0.154E+02   -.230E-02 -.538E-04 0.228E-03
   0.113E+03 -.470E+02 -.393E+02   -.126E+03 0.500E+02 0.635E+02   0.126E+02 -.302E+01 -.241E+02   0.297E-02 -.138E-02 -.199E-02
   0.113E+03 0.473E+02 -.401E+02   -.125E+03 -.503E+02 0.643E+02   0.126E+02 0.296E+01 -.241E+02   -.489E-02 -.215E-02 -.559E-02
   -.826E+02 0.183E+02 -.974E+02   0.109E+03 -.265E+02 0.107E+03   -.263E+02 0.802E+01 -.921E+01   -.187E-02 -.102E-02 -.607E-02
   0.850E+02 0.864E+02 0.674E+02   -.110E+03 -.889E+02 -.839E+02   0.249E+02 0.253E+01 0.165E+02   0.236E-02 0.521E-02 0.326E-02
   -.816E+02 -.182E+02 -.984E+02   0.108E+03 0.262E+02 0.108E+03   -.263E+02 -.787E+01 -.918E+01   -.233E-02 -.890E-03 0.746E-02
   0.856E+02 -.873E+02 0.679E+02   -.111E+03 0.898E+02 -.844E+02   0.249E+02 -.257E+01 0.165E+02   0.339E-02 -.278E-02 0.773E-03
   -.111E+03 -.487E+01 0.641E+02   0.125E+03 0.219E+02 -.795E+02   -.141E+02 -.171E+02 0.154E+02   -.869E-03 -.128E-02 0.263E-03
   -.111E+03 0.508E+01 0.634E+02   0.124E+03 -.221E+02 -.788E+02   -.141E+02 0.171E+02 0.154E+02   -.462E-02 -.247E-02 0.254E-02
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   0.833E+01 -.169E+02 -.973E+00   -.800E+01 0.154E+02 0.210E+01   -.293E+00 0.159E+01 -.121E+01   0.114E-02 0.688E-04 -.389E-03
   0.846E+01 0.172E+02 -.940E+00   -.810E+01 -.157E+02 0.202E+01   -.301E+00 -.158E+01 -.115E+01   -.415E-03 0.181E-03 -.100E-02
   0.848E+01 -.171E+02 -.905E+00   -.811E+01 0.156E+02 0.199E+01   -.305E+00 0.158E+01 -.116E+01   -.306E-03 0.143E-03 -.255E-03
   0.819E+01 0.166E+02 -.940E+00   -.792E+01 -.152E+02 0.200E+01   -.215E+00 -.155E+01 -.114E+01   -.295E-03 -.273E-03 0.147E-02
   0.823E+01 -.167E+02 -.944E+00   -.795E+01 0.152E+02 0.200E+01   -.227E+00 0.156E+01 -.115E+01   -.295E-03 0.423E-04 0.112E-02
   0.836E+01 0.169E+02 -.102E+01   -.803E+01 -.154E+02 0.214E+01   -.297E+00 -.160E+01 -.121E+01   0.134E-02 0.282E-03 0.811E-04
   0.663E+01 -.191E+02 -.748E+00   -.649E+01 0.175E+02 0.182E+01   -.125E+00 0.153E+01 -.115E+01   0.436E-03 0.115E-02 -.219E-03
   0.768E+01 0.202E+02 0.375E+00   -.727E+01 -.186E+02 0.788E+00   -.350E+00 -.166E+01 -.116E+01   0.498E-04 -.132E-02 -.138E-02
   0.702E+01 -.188E+02 -.341E+00   -.683E+01 0.173E+02 0.144E+01   -.132E+00 0.149E+01 -.118E+01   -.253E-03 0.339E-03 0.830E-03
   0.749E+01 0.197E+02 0.149E+00   -.712E+01 -.182E+02 0.985E+00   -.335E+00 -.163E+01 -.117E+01   -.848E-04 -.225E-02 0.520E-03
   0.676E+01 -.188E+02 -.387E+00   -.662E+01 0.173E+02 0.146E+01   -.111E+00 0.156E+01 -.115E+01   0.255E-03 -.120E-02 0.840E-03
   0.774E+01 0.205E+02 0.980E-01   -.733E+01 -.188E+02 0.105E+01   -.379E+00 -.173E+01 -.116E+01   0.113E-02 -.111E-02 0.658E-03
   0.764E+01 -.205E+02 0.758E-01   -.725E+01 0.188E+02 0.108E+01   -.370E+00 0.172E+01 -.117E+01   0.135E-02 0.101E-02 0.384E-04
   0.706E+01 0.188E+02 -.248E+00   -.685E+01 -.174E+02 0.135E+01   -.138E+00 -.149E+01 -.119E+01   -.371E-03 -.462E-03 0.736E-03
   0.765E+01 -.203E+02 0.418E+00   -.724E+01 0.186E+02 0.749E+00   -.356E+00 0.167E+01 -.115E+01   -.165E-03 0.133E-02 -.106E-02
   0.662E+01 0.187E+02 -.361E+00   -.650E+01 -.172E+02 0.143E+01   -.919E-01 -.155E+01 -.114E+01   0.440E-03 0.114E-02 0.770E-03
   0.749E+01 -.197E+02 0.118E+00   -.713E+01 0.182E+02 0.100E+01   -.334E+00 0.163E+01 -.117E+01   -.159E-03 0.247E-02 0.911E-03
   0.658E+01 0.191E+02 -.733E+00   -.644E+01 -.176E+02 0.181E+01   -.130E+00 -.155E+01 -.114E+01   0.219E-03 -.114E-02 -.359E-04
   0.830E+01 -.169E+02 -.945E+00   -.797E+01 0.154E+02 0.208E+01   -.292E+00 0.158E+01 -.122E+01   0.119E-02 0.362E-03 0.929E-04
   0.844E+01 0.172E+02 -.920E+00   -.808E+01 -.157E+02 0.201E+01   -.301E+00 -.159E+01 -.116E+01   -.334E-03 -.945E-04 -.794E-03
   0.850E+01 -.172E+02 -.950E+00   -.813E+01 0.157E+02 0.204E+01   -.307E+00 0.160E+01 -.115E+01   -.132E-03 -.290E-03 -.740E-03
   0.818E+01 0.166E+02 -.966E+00   -.791E+01 -.152E+02 0.202E+01   -.214E+00 -.155E+01 -.114E+01   -.568E-03 0.119E-03 0.125E-02
   0.822E+01 -.167E+02 -.940E+00   -.794E+01 0.152E+02 0.200E+01   -.228E+00 0.157E+01 -.115E+01   -.633E-03 0.118E-03 0.115E-02
   0.833E+01 0.169E+02 -.100E+01   -.801E+01 -.154E+02 0.213E+01   -.291E+00 -.160E+01 -.121E+01   0.115E-02 0.693E-04 0.203E-03
   0.665E+01 -.191E+02 -.759E+00   -.651E+01 0.176E+02 0.184E+01   -.133E+00 0.155E+01 -.114E+01   0.190E-03 0.705E-03 -.483E-03
   0.767E+01 0.202E+02 0.387E+00   -.726E+01 -.186E+02 0.781E+00   -.349E+00 -.166E+01 -.116E+01   -.214E-03 -.118E-02 -.151E-02
   0.700E+01 -.187E+02 -.346E+00   -.681E+01 0.173E+02 0.144E+01   -.125E+00 0.148E+01 -.119E+01   -.310E-03 0.692E-03 0.115E-02
   0.749E+01 0.197E+02 0.167E+00   -.712E+01 -.181E+02 0.963E+00   -.338E+00 -.163E+01 -.117E+01   -.286E-03 -.281E-02 0.106E-02
   0.677E+01 -.188E+02 -.409E+00   -.663E+01 0.173E+02 0.148E+01   -.113E+00 0.157E+01 -.115E+01   0.343E-03 -.128E-02 0.861E-03
   0.773E+01 0.206E+02 0.804E-01   -.732E+01 -.189E+02 0.107E+01   -.377E+00 -.175E+01 -.117E+01   0.122E-02 -.872E-03 0.384E-03
 -----------------------------------------------------------------------------------------------
   0.401E+02 0.513E-01 0.843E+02   -.163E-11 -.412E-12 0.844E-12   -.403E+02 -.584E-01 -.873E+02   0.503E-01 0.450E-03 -.979E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56814      3.52792      2.22368         0.032681      0.123824     -0.111128
      4.54889      1.77838      4.73917         0.098910     -0.139057     -0.054674
      1.68352      3.52727      7.10417         0.089481      0.075389     -0.099890
      4.66967      1.77803      9.62147         0.080503     -0.149671     -0.107721
      1.80902      3.52716     11.97798         0.073290      0.102735     -0.059389
      4.78734      1.77793     14.50244         0.138437     -0.107216     -0.107046
      1.57099      8.84503      2.22297         0.105466      0.151733     -0.080870
      4.54982      7.08125      4.74259         0.119285     -0.126698     -0.095099
      1.68939      8.84565      7.10586         0.128082      0.139691     -0.133363
      4.67227      7.08237      9.62032         0.102446     -0.156596     -0.086113
      1.81262      8.84570     11.98365         0.115647      0.130578     -0.103614
      4.79066      7.08152     14.50302         0.126834     -0.138627     -0.134647
      1.56856     14.14896      2.22462         0.079593      0.148819     -0.109513
      4.54605     12.40009      4.73731         0.074101     -0.103916     -0.060722
      1.68580     14.14913      7.10541         0.144443      0.110344     -0.104836
      4.66908     12.39914      9.62080         0.035656     -0.122068     -0.109842
      1.81129     14.14865     11.98028         0.103970      0.143502     -0.058832
      4.78491     12.39995     14.50131         0.084828     -0.081391     -0.100530
      7.40652      3.52792      2.37987         0.032221      0.124224     -0.108518
     10.38723      1.77821      4.89545         0.099782     -0.134724     -0.054909
      7.52196      3.52739      7.26058         0.088306      0.072705     -0.100040
     10.50819      1.77794      9.77789         0.078756     -0.144155     -0.109631
      7.64738      3.52711     12.13424         0.073411      0.105430     -0.057261
     10.62550      1.77787     14.65887         0.143072     -0.105988     -0.108370
      7.40938      8.84499      2.37929         0.104528      0.151364     -0.078729
     10.38820      7.08114      4.89894         0.117059     -0.121814     -0.096585
      7.52781      8.84559      7.26218         0.126634      0.138597     -0.135423
     10.51059      7.08220      9.77675         0.104825     -0.152293     -0.087888
      7.65103      8.84578     12.13994         0.115671      0.130849     -0.102719
     10.62891      7.08155     14.65952         0.129513     -0.140521     -0.136444
      7.40699     14.14906      2.38096         0.077911      0.145825     -0.110342
     10.38440     12.40003      4.89355         0.075877     -0.103478     -0.056242
      7.52424     14.14916      7.26164         0.142454      0.108401     -0.101565
     10.50757     12.39930      9.77715         0.034823     -0.125593     -0.111348
      7.64991     14.14858     12.13661         0.099446      0.146499     -0.058523
     10.62328     12.39981     14.65765         0.084532     -0.076123     -0.101494
      1.45461      3.76489      3.98870         0.012226     -0.090308     -0.141455
      1.64603      1.79413      1.77885        -0.085421      0.114743      0.046675
      4.30786      1.54353      1.62621        -0.008558      0.111486     -0.083695
      4.63280      3.50904      4.29712        -0.047399      0.024560      0.011889
     11.62982      0.60089      4.48793        -0.074779      0.008398      0.006288
      2.80802      4.70462      1.80925        -0.114557      0.024789      0.052975
      0.12064      4.17022      1.36331         0.064005     -0.025524      0.114842
      3.10051      1.14590      3.87924         0.015184      0.016427      0.233629
      1.57349      3.76102      8.87125        -0.023032     -0.082694     -0.167066
      1.76588      1.79062      6.65586        -0.035517      0.150137      0.075413
      4.43140      1.54190      6.50057        -0.041629      0.102922     -0.051131
      4.74819      3.50974      9.18040        -0.032192      0.012583      0.014351
     11.74933      0.59857      9.36690        -0.105781      0.030867      0.016565
      2.92776      4.70254      6.69044        -0.136327      0.035657      0.071650
      0.23948      4.16917      6.24031         0.064080     -0.024468      0.205942
      3.22047      1.14686      8.75928         0.052149      0.021623      0.161937
      1.69951      3.76380     13.74503        -0.086465     -0.062974     -0.127782
      1.89222      1.79126     11.53472        -0.090744      0.151511      0.046089
      4.55246      1.54336     11.38247         0.022682      0.107930     -0.071373
      4.86952      3.51162     14.05490         0.054810     -0.000619      0.077654
     11.87389      0.60327     14.24754        -0.129891     -0.041448      0.056029
      3.05137      4.70320     11.56421        -0.126219      0.054932      0.065303
      0.36076      4.17068     11.12117         0.060185     -0.028294      0.182900
      3.34151      1.14636     13.63720         0.045014      0.010391      0.219186
      1.45968      9.09834      3.98175        -0.005173     -0.126009     -0.062279
      1.66118      7.11420      1.77914        -0.095093      0.027409      0.014110
      4.31530      6.82959      1.62392         0.022507      0.129635     -0.075974
      4.64162      8.81233      4.29626        -0.059558     -0.024177      0.026002
     11.63972      5.91459      4.48285        -0.102823     -0.108617      0.050521
      2.81983     10.01476      1.80710        -0.108055      0.087604      0.047575
      0.12402      9.48899      1.36560         0.012192     -0.024652      0.150075
      3.10508      6.43866      3.88179        -0.002540      0.013719      0.198390
      1.57824      9.09776      8.86485         0.019106     -0.131624     -0.079281
      1.77907      7.11237      6.65819        -0.050677      0.061595      0.049404
      4.43713      6.82626      6.50008        -0.030665      0.120754     -0.022981
      4.76217      8.81302      9.17606        -0.095693     -0.028699      0.014666
     11.75944      5.91235      9.36066        -0.109208     -0.088345      0.047138
      2.94372     10.01168      6.68612        -0.133388      0.123649      0.093776
      0.24685      9.49113      6.24107         0.028795     -0.032067      0.202106
      3.22516      6.43839      8.76298         0.013950      0.025950      0.149701
      1.69964      9.10116     13.74087        -0.023502     -0.123095     -0.023920
      1.90426      7.11472     11.53707        -0.059670      0.024707      0.028201
      4.56070      6.82914     11.37893        -0.000726      0.128965     -0.060073
      4.88028      8.81465     14.05548        -0.053341     -0.059745      0.046164
     11.88301      5.91566     14.23916        -0.128853     -0.130247      0.099360
      3.06423     10.01250     11.56718        -0.108576      0.105651      0.056404
      0.36779      9.48852     11.12265        -0.000365     -0.015746      0.200474
      3.34818      6.43597     13.63834         0.026072      0.032340      0.202795
      1.45108     14.38365      3.98543         0.023369     -0.106665     -0.070170
      1.64711     12.41727      1.78304        -0.030183     -0.011914      0.016797
      4.31064     12.16559      1.63018        -0.022646      0.081933     -0.162555
      4.62975     14.13549      4.29399        -0.099897     -0.146824      0.041913
     11.62675     11.22420      4.48008        -0.122341     -0.055749      0.062143
      2.80978     15.32846      1.81359        -0.107210     -0.027307      0.018628
      0.11946     14.78020      1.36225         0.049160     -0.021855      0.157423
      3.09833     11.75627      3.88048         0.053141      0.026916      0.180657
      1.57051     14.38372      8.86657        -0.004537     -0.112426     -0.073593
      1.76845     12.41596      6.65849         0.047949     -0.008327      0.068367
      4.43661     12.16299      6.50385        -0.080758      0.066440     -0.121986
      4.74724     14.13359      9.17582        -0.083746     -0.128686      0.049458
     11.74772     11.22258      9.36276        -0.118211     -0.023433      0.053671
      2.93381     15.32372      6.69451        -0.121351      0.035443      0.048347
      0.24099     14.78068      6.23976         0.032932     -0.007256      0.225981
      3.22150     11.75661      8.76016         0.072681      0.030635      0.123711
      1.69431     14.38534     13.74141        -0.041625     -0.105604     -0.046412
      1.89557     12.41811     11.53769        -0.047398     -0.026533      0.013126
      4.55595     12.16171     11.38621         0.010918      0.091012     -0.149775
      4.86708     14.13623     14.05259        -0.034641     -0.144675      0.074733
     11.86707     11.22476     14.24365        -0.130748     -0.042366      0.070488
      3.05439     15.32573     11.57264        -0.077095      0.001225      0.009380
      0.36333     14.78174     11.12012         0.016149     -0.016978      0.230038
      3.34081     11.75796     13.63770         0.060081      0.024220      0.203343
      7.29300      3.76493      4.14475         0.012971     -0.091794     -0.137693
      7.48458      1.79428      1.93534        -0.088501      0.111352      0.043675
     10.14613      1.54354      1.78251        -0.007646      0.110732     -0.082140
     10.47128      3.50890      4.45356        -0.048572      0.026578      0.010817
      5.79152      0.60092      4.33160        -0.077173      0.004620      0.008195
      8.64615      4.70465      1.96574        -0.110267      0.022718      0.050043
      5.95918      4.17021      1.51949         0.062526     -0.026122      0.121002
      8.93904      1.14599      4.03551         0.012294      0.014707      0.231270
      7.41175      3.76108      9.02780        -0.020079     -0.083698     -0.170709
      7.60431      1.79048      6.81211        -0.035683      0.156359      0.076722
     10.26989      1.54186      6.65671        -0.042257      0.102467     -0.046443
     10.58660      3.50973      9.33658        -0.030208      0.011732      0.015633
      5.91088      0.59852      9.21041        -0.106839      0.034677      0.017703
      8.76626      4.70271      6.84690        -0.137337      0.031905      0.070177
      6.07774      4.16928      6.39670         0.067537     -0.026554      0.207257
      9.05892      1.14690      8.91577         0.051962      0.021013      0.157418
      7.53792      3.76382     13.90124        -0.086542     -0.063084     -0.126259
      7.73071      1.79136     11.69115        -0.094705      0.150357      0.043568
     10.39074      1.54347     11.53877         0.024687      0.107960     -0.070487
     10.70779      3.51154     14.21129         0.058487      0.003004      0.078506
      6.03551      0.60315     14.09124        -0.128866     -0.039794      0.055638
      8.88962      4.70317     11.72059        -0.124384      0.056750      0.064795
      6.19916      4.17069     11.27762         0.058625     -0.027331      0.180699
      9.17999      1.14647     13.79338         0.042463      0.009374      0.221704
      7.29805      9.09830      4.13820        -0.005966     -0.125025     -0.064604
      7.49975      7.11409      1.93553        -0.097077      0.030223      0.013846
     10.15356      6.82959      1.78027         0.024790      0.128977     -0.074417
     10.48002      8.81215      4.45269        -0.059649     -0.021936      0.024316
      5.80145      5.91436      4.32638        -0.107384     -0.101669      0.051968
      8.65828     10.01473      1.96342        -0.108548      0.089921      0.047627
      5.96232      9.48901      1.52190         0.014391     -0.025849      0.153754
      8.94361      6.43876      4.03799        -0.003728      0.012687      0.206549
      7.41649      9.09787      9.02098         0.025022     -0.135223     -0.077817
      7.61760      7.11237      6.81468        -0.054909      0.063248      0.046607
     10.27536      6.82623      6.65618        -0.024096      0.122762     -0.020692
     10.60055      8.81302      9.33244        -0.090841     -0.027917      0.017193
      5.92079      5.91228      9.20437        -0.107003     -0.086457      0.045771
      8.78192     10.01163      6.84254        -0.130086      0.124573      0.093456
      6.08532      9.49106      6.39735         0.028167     -0.031977      0.207477
      9.06352      6.43837      8.91921         0.015487      0.026620      0.151734
      7.53800      9.10123     13.89723        -0.021760     -0.124257     -0.025791
      7.74272      7.11471     11.69339        -0.060265      0.026317      0.028310
     10.39916      6.82919     11.53533        -0.003409      0.126665     -0.058323
     10.71874      8.81454     14.21181        -0.051900     -0.055864      0.046489
      6.04456      5.91545     14.08285        -0.127979     -0.127223      0.097922
      8.90262     10.01261     11.72349        -0.108459      0.108566      0.057423
      6.20612      9.48859     11.27895         0.001053     -0.017485      0.200681
      9.18663      6.43601     13.79470         0.024317      0.031386      0.203239
      7.28932     14.38376      4.14164         0.028838     -0.109574     -0.069134
      7.48549     12.41743      1.93947        -0.029854     -0.014767      0.015310
     10.14913     12.16561      1.78643        -0.023856      0.081328     -0.160132
     10.46821     14.13564      4.45021        -0.098163     -0.149290      0.043869
      5.78807     11.22412      4.32382        -0.119176     -0.051523      0.060016
      8.64808     15.32848      1.97011        -0.104702     -0.028534      0.015476
      5.95794     14.78019      1.51863         0.048056     -0.021421      0.158027
      8.93658     11.75618      4.03678         0.055083      0.027449      0.179249
      7.40913     14.38365      9.02305        -0.009386     -0.110674     -0.075533
      7.60678     12.41577      6.81471         0.051139     -0.006026      0.071811
     10.27506     12.16303      6.66044        -0.083505      0.064709     -0.126671
     10.58582     14.13331      9.33237        -0.087880     -0.120976      0.044869
      5.90958     11.22243      9.20626        -0.123321     -0.023361      0.056546
      8.77228     15.32378      6.85077        -0.121336      0.036734      0.049424
      6.07921     14.78079      6.39611         0.036141     -0.009071      0.225460
      9.06019     11.75674      8.91664         0.067592      0.028611      0.122977
      7.53262     14.38539     13.89774        -0.038384     -0.106957     -0.047218
      7.73413     12.41815     11.69413        -0.051151     -0.025423      0.010854
     10.39423     12.16169     11.54218         0.015603      0.092952     -0.143778
     10.70538     14.13618     14.20897        -0.032587     -0.144247      0.074760
      6.02869     11.22469     14.08732        -0.132520     -0.038757      0.070791
      8.89270     15.32589     11.72905        -0.075586     -0.000694      0.007621
      6.20172     14.78175     11.27662         0.017748     -0.017508      0.229632
      9.17922     11.75799     13.79392         0.060934      0.024710      0.206038
     11.76284      4.36164      4.96387         0.024905      0.130653     -0.051422
      2.93819      0.94894      2.29415         0.077954     -0.089686     -0.127074
     11.88050      4.36065      9.84398         0.054880      0.107321     -0.022591
      3.06177      0.94853      7.17151         0.038261     -0.123741     -0.109871
     12.00508      4.36124     14.72241         0.027324      0.103429     -0.077226
      3.18536      0.94738     12.05095         0.009048     -0.083026     -0.095305
     11.76178      9.67501      4.96625         0.037288      0.166165     -0.118786
      2.94123      6.25249      2.29507         0.068957     -0.150281     -0.106595
     11.88074      9.67459      9.84866         0.068893      0.152973     -0.109938
      3.06118      6.25231      7.17492         0.063333     -0.167431     -0.125649
     12.00072      9.67491     14.72821         0.060059      0.168899     -0.123194
      3.18626      6.25241     12.05087         0.033501     -0.175880     -0.123327
     11.76074     14.97989      4.96669         0.019651      0.071100     -0.105543
      2.94087     11.56631      2.29072         0.056983     -0.105274     -0.029620
     11.87800     14.97828      9.84758         0.073561      0.089071     -0.120000
      3.06548     11.56615      7.16868         0.030313     -0.113134     -0.066871
     12.00125     14.97804     14.72501         0.038757      0.142299     -0.110677
      3.18703     11.56550     12.04855         0.029183     -0.134711     -0.055404
      5.92455      4.36151      4.80755         0.021624      0.133414     -0.053518
      8.77652      0.94881      2.45041         0.080723     -0.084130     -0.122103
      6.04204      4.36070      9.68767         0.054021      0.105435     -0.018391
      8.90026      0.94868      7.32787         0.037923     -0.127881     -0.108586
      6.16668      4.36114     14.56617         0.030229      0.104893     -0.084788
      9.02372      0.94746     12.20722         0.010672     -0.083372     -0.094779
      5.92337      9.67522      4.81006         0.037012      0.157237     -0.125643
      8.77968      6.25233      2.45159         0.065113     -0.147666     -0.112486
      6.04234      9.67421      9.69221         0.068081      0.168770     -0.106530
      8.89972      6.25249      7.33115         0.062061     -0.170557     -0.122281
      6.16231      9.67487     14.57187         0.058998      0.170811     -0.124287
      9.02463      6.25237     12.20731         0.035460     -0.174848     -0.126450
      5.92235     14.97962      4.81022         0.015549      0.084372     -0.100314
      8.77928     11.56640      2.44692         0.056739     -0.108583     -0.026291
      6.03960     14.97837      9.69137         0.073871      0.082569     -0.124969
      8.90387     11.56598      7.32529         0.030560     -0.106006     -0.073967
      6.16289     14.97798     14.56874         0.037550      0.143445     -0.111994
      9.02558     11.56578     12.20485         0.025568     -0.146717     -0.056626
 -----------------------------------------------------------------------------------
    total drift:                               -0.164984     -0.006637     -3.072055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.33732923 eV

  energy  without entropy=    -2067.33732836  energy(sigma->0) =    -2067.33732880

 d Force = 0.1285155E+00[-0.124E+00, 0.381E+00]  d Energy = 0.2519805E+00-0.123E+00
 d Force = 0.3452205E+03[ 0.342E+03, 0.348E+03]  d Ewald  = 0.4937551E+03-0.149E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8794: real time      2.8809


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1164
    FEWALD:  cpu time      0.0116: real time      0.0116
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23449.75 KBytes
  max/ min on nodes  :       5862.47       5862.41

    ORTHCH:  cpu time      0.7988: real time      0.7995
     LOOP+:  cpu time    173.5667: real time    173.9371


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1191: real time      1.1195
    SETDIJ:  cpu time      1.7436: real time      1.7443
     EDDAV:  cpu time     11.3571: real time     11.3705
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.3403: real time      0.3428
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5637: real time     14.5807

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4019984E+00  (-0.6971057E+01)
 number of electron    1296.0000048 magnetization     143.9999982
 augmentation part      229.5579682 magnetization     102.1199121

 Broyden mixing:
  rms(total) = 0.55483E+00    rms(broyden)= 0.55439E+00
  rms(prec ) = 0.58647E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29309.93218270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5335.50587105
  PAW double counting   =    189939.32385990  -190812.85720470
  entropy T*S    EENTRO =        -0.00000093
  eigenvalues    EBANDS =     -7885.99932425
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.73936856 eV

  energy without entropy =    -2067.73936763  energy(sigma->0) =    -2067.73936809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1209: real time      1.1380
    SETDIJ:  cpu time      1.7472: real time      1.7481
    EDDIAG:  cpu time      2.2758: real time      2.2782
  RMM-DIIS:  cpu time      8.4730: real time      8.4818
    ORTHCH:  cpu time      0.6261: real time      0.6261
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.3705: real time      0.3709
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.6165: real time     14.6461

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.2778515E+00  (-0.1760573E+00)
 number of electron    1296.0000048 magnetization     143.9999984
 augmentation part      230.5176297 magnetization     101.9468517

 Broyden mixing:
  rms(total) = 0.42626E+00    rms(broyden)= 0.42621E+00
  rms(prec ) = 0.43893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4818
  0.4818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29208.72105089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.44824418
  PAW double counting   =    190141.91236741  -191012.19525771
  entropy T*S    EENTRO =        -0.00000079
  eigenvalues    EBANDS =     -7984.12543229
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.46151703 eV

  energy without entropy =    -2067.46151624  energy(sigma->0) =    -2067.46151663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1289: real time      1.1456
    SETDIJ:  cpu time      1.7511: real time      1.7531
    EDDIAG:  cpu time      2.2677: real time      2.2692
  RMM-DIIS:  cpu time      8.8093: real time      8.8167
    ORTHCH:  cpu time      0.5930: real time      0.5932
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3430: real time      0.3437
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8956: real time     14.9241

 eigenvalue-minimisations  :  3799
 total energy-change (2. order) :-0.2311903E-01  (-0.5586281E-01)
 number of electron    1296.0000049 magnetization     143.9999986
 augmentation part      229.9371609 magnetization     102.1176785

 Broyden mixing:
  rms(total) = 0.34820E+00    rms(broyden)= 0.34814E+00
  rms(prec ) = 0.35839E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  1.0412  0.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29186.97558901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.42191250
  PAW double counting   =    190232.73900378  -191105.74591653
  entropy T*S    EENTRO =        -0.00000058
  eigenvalues    EBANDS =     -8001.14365929
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48463606 eV

  energy without entropy =    -2067.48463548  energy(sigma->0) =    -2067.48463577


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      1.2152: real time      1.2311
    SETDIJ:  cpu time      1.7554: real time      1.7562
    EDDIAG:  cpu time      2.2572: real time      2.2589
  RMM-DIIS:  cpu time      9.1386: real time      9.1469
    ORTHCH:  cpu time      0.5948: real time      0.5954
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3432: real time      0.3432
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.3071: real time     15.3342

 eigenvalue-minimisations  :  3958
 total energy-change (2. order) : 0.2481581E-01  (-0.2075528E-01)
 number of electron    1296.0000049 magnetization     143.9999988
 augmentation part      230.5437775 magnetization     102.0740759

 Broyden mixing:
  rms(total) = 0.13012E+00    rms(broyden)= 0.13007E+00
  rms(prec ) = 0.13279E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  1.2798  0.7147  0.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29162.66861898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.43241110
  PAW double counting   =    190290.04596020  -191161.68423800
  entropy T*S    EENTRO =        -0.00000050
  eigenvalues    EBANDS =     -8026.80494714
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45982025 eV

  energy without entropy =    -2067.45981975  energy(sigma->0) =    -2067.45982000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1279: real time      1.1433
    SETDIJ:  cpu time      1.7570: real time      1.7579
    EDDIAG:  cpu time      2.3539: real time      2.3554
  RMM-DIIS:  cpu time      8.8328: real time      8.8405
    ORTHCH:  cpu time      0.5995: real time      0.6002
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3416: real time      0.3416
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.0152: real time     15.0414

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.2299315E-03  (-0.3183808E-02)
 number of electron    1296.0000049 magnetization     143.9999989
 augmentation part      230.5124511 magnetization     102.0944725

 Broyden mixing:
  rms(total) = 0.53441E-01    rms(broyden)= 0.53414E-01
  rms(prec ) = 0.56228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  1.1628  1.1628  0.5809  0.3270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29165.65889139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.54521232
  PAW double counting   =    190302.90654023  -191175.10362368
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =     -8023.36890019
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.46005019 eV

  energy without entropy =    -2067.46004964  energy(sigma->0) =    -2067.46004991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1257: real time      1.1378
    SETDIJ:  cpu time      1.7493: real time      1.7500
    EDDIAG:  cpu time      2.3247: real time      2.3262
  RMM-DIIS:  cpu time      8.4910: real time      8.4994
    ORTHCH:  cpu time      0.6011: real time      0.6012
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3426: real time      0.3437
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6370: real time     14.6609

 eigenvalue-minimisations  :  3629
 total energy-change (2. order) : 0.1448309E-02  (-0.8603862E-03)
 number of electron    1296.0000049 magnetization     143.9999990
 augmentation part      230.4538609 magnetization     102.1414152

 Broyden mixing:
  rms(total) = 0.44773E-01    rms(broyden)= 0.44756E-01
  rms(prec ) = 0.46076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  1.3077  1.3077  0.3315  0.6151  0.4670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29171.08222037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.95906872
  PAW double counting   =    190301.01053772  -191174.10103969
  entropy T*S    EENTRO =        -0.00000058
  eigenvalues    EBANDS =     -8017.46456075
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45860188 eV

  energy without entropy =    -2067.45860129  energy(sigma->0) =    -2067.45860158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1284: real time      1.1435
    SETDIJ:  cpu time      1.7534: real time      1.7543
    EDDIAG:  cpu time      2.3811: real time      2.3827
  RMM-DIIS:  cpu time      8.8898: real time      8.8977
    ORTHCH:  cpu time      0.5808: real time      0.5847
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3389: real time      0.3397
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.0751: real time     15.1052

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.3575202E-03  (-0.3662533E-03)
 number of electron    1296.0000049 magnetization     143.9999991
 augmentation part      230.4583027 magnetization     102.1507580

 Broyden mixing:
  rms(total) = 0.33972E-01    rms(broyden)= 0.33954E-01
  rms(prec ) = 0.34644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8668
  1.5835  1.5835  0.7320  0.6356  0.3233  0.3431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29172.65508421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.10230243
  PAW double counting   =    190298.29116604  -191171.53246304
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =     -8015.88449312
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45895940 eV

  energy without entropy =    -2067.45895884  energy(sigma->0) =    -2067.45895912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1356
    SETDIJ:  cpu time      1.7467: real time      1.7483
    EDDIAG:  cpu time      2.2995: real time      2.3014
  RMM-DIIS:  cpu time      8.5051: real time      8.5135
    ORTHCH:  cpu time      0.6020: real time      0.6020
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3384: real time      0.3391
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.6145: real time     14.6429

 eigenvalue-minimisations  :  3548
 total energy-change (2. order) :-0.3444866E-03  (-0.1411928E-03)
 number of electron    1296.0000049 magnetization     143.9999992
 augmentation part      230.4520753 magnetization     102.1602629

 Broyden mixing:
  rms(total) = 0.14605E-01    rms(broyden)= 0.14570E-01
  rms(prec ) = 0.14963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9260
  1.8501  1.3392  1.3392  0.6900  0.6123  0.3256  0.3256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29172.68760670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.05074308
  PAW double counting   =    190288.11720791  -191161.48040240
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =     -8015.67885828
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45930388 eV

  energy without entropy =    -2067.45930333  energy(sigma->0) =    -2067.45930360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1308: real time      1.1401
    SETDIJ:  cpu time      1.7531: real time      1.7554
    EDDIAG:  cpu time      2.3010: real time      2.3031
  RMM-DIIS:  cpu time      7.7618: real time      7.7689
    ORTHCH:  cpu time      0.6018: real time      0.6024
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4364: real time      0.4370
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     13.9878: real time     14.0100

 eigenvalue-minimisations  :  3122
 total energy-change (2. order) :-0.1539053E-03  (-0.5793705E-04)
 number of electron    1296.0000049 magnetization     143.9999993
 augmentation part      230.4596604 magnetization     102.1656271

 Broyden mixing:
  rms(total) = 0.11011E-01    rms(broyden)= 0.10970E-01
  rms(prec ) = 0.11121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  2.0989  1.6009  1.6009  0.8007  0.6671  0.5707  0.3278  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29170.48204550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.88414554
  PAW double counting   =    190261.24967199  -191134.63782966
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =     -8017.69301268
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45945779 eV

  energy without entropy =    -2067.45945724  energy(sigma->0) =    -2067.45945751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1383
    SETDIJ:  cpu time      1.7464: real time      1.7469
    EDDIAG:  cpu time      2.3655: real time      2.3675
  RMM-DIIS:  cpu time      6.8309: real time      6.8371
    ORTHCH:  cpu time      0.5985: real time      0.5985
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     12.6659: real time     12.6892

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) : 0.5695969E-05  (-0.2392779E-04)
 number of electron    1296.0000049 magnetization     143.9999993
 augmentation part      230.4596604 magnetization     102.1656271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3234.14205385
  Ewald energy   TEWEN  =    -59919.22447535
  -Hartree energ DENC   =    -29169.88687753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.86962913
  PAW double counting   =    190234.23764164  -191107.56769271
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =     -8018.33176513
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.45945209 eV

  energy without entropy =    -2067.45945154  energy(sigma->0) =    -2067.45945181


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7534       2 -54.7505       3 -54.7490       4 -54.7526       5 -54.7486
       6 -54.7475       7 -54.7568       8 -54.7537       9 -54.7522      10 -54.7570
      11 -54.7539      12 -54.7524      13 -54.7529      14 -54.7494      15 -54.7480
      16 -54.7527      17 -54.7504      18 -54.7495      19 -54.7538      20 -54.7506
      21 -54.7489      22 -54.7528      23 -54.7489      24 -54.7473      25 -54.7566
      26 -54.7542      27 -54.7527      28 -54.7566      29 -54.7539      30 -54.7523
      31 -54.7532      32 -54.7490      33 -54.7479      34 -54.7532      35 -54.7506
      36 -54.7496      37 -77.1141      38 -76.9711      39 -77.1215      40 -76.9765
      41 -77.3831      42 -77.3887      43 -76.9261      44 -76.9263      45 -77.1115
      46 -76.9605      47 -77.1246      48 -76.9762      49 -77.3804      50 -77.3810
      51 -76.9243      52 -76.9257      53 -77.1098      54 -76.9626      55 -77.1258
      56 -76.9645      57 -77.3712      58 -77.3814      59 -76.9179      60 -76.9214
      61 -77.1399      62 -76.9868      63 -77.1340      64 -76.9815      65 -77.3976
      66 -77.3991      67 -76.9203      68 -76.9189      69 -77.1337      70 -76.9742
      71 -77.1389      72 -76.9872      73 -77.3983      74 -77.3878      75 -76.9180
      76 -76.9208      77 -77.1402      78 -76.9819      79 -77.1398      80 -76.9750
      81 -77.3884      82 -77.3966      83 -76.9185      84 -76.9182      85 -77.1264
      86 -76.9769      87 -77.1123      88 -76.9645      89 -77.3830      90 -77.3802
      91 -76.9255      92 -76.9192      93 -77.1232      94 -76.9660      95 -77.1114
      96 -76.9698      97 -77.3885      98 -77.3726      99 -76.9232     100 -76.9251
     101 -77.1255     102 -76.9762     103 -77.1133     104 -76.9621     105 -77.3828
     106 -77.3820     107 -76.9258     108 -76.9244     109 -77.1146     110 -76.9721
     111 -77.1219     112 -76.9765     113 -77.3826     114 -77.3897     115 -76.9266
     116 -76.9269     117 -77.1114     118 -76.9602     119 -77.1250     120 -76.9763
     121 -77.3797     122 -77.3810     123 -76.9244     124 -76.9260     125 -77.1102
     126 -76.9635     127 -77.1261     128 -76.9644     129 -77.3714     130 -77.3819
     131 -76.9181     132 -76.9216     133 -77.1395     134 -76.9869     135 -77.1343
     136 -76.9821     137 -77.3960     138 -77.3990     139 -76.9198     140 -76.9199
     141 -77.1342     142 -76.9748     143 -77.1398     144 -76.9869     145 -77.3985
     146 -77.3888     147 -76.9184     148 -76.9201     149 -77.1401     150 -76.9821
     151 -77.1399     152 -76.9752     153 -77.3885     154 -77.3968     155 -76.9180
     156 -76.9182     157 -77.1270     158 -76.9773     159 -77.1125     160 -76.9636
     161 -77.3834     162 -77.3811     163 -76.9258     164 -76.9189     165 -77.1224
     166 -76.9654     167 -77.1105     168 -76.9709     169 -77.3873     170 -77.3720
     171 -76.9223     172 -76.9259     173 -77.1256     174 -76.9770     175 -77.1140
     176 -76.9620     177 -77.3825     178 -77.3824     179 -76.9258     180 -76.9246
     181 -89.9790     182 -89.9663     183 -89.9777     184 -89.9693     185 -89.9814
     186 -89.9659     187 -89.9748     188 -89.9730     189 -89.9733     190 -89.9769
     191 -89.9773     192 -89.9746     193 -89.9660     194 -89.9781     195 -89.9656
     196 -89.9807     197 -89.9700     198 -89.9791     199 -89.9791     200 -89.9663
     201 -89.9776     202 -89.9696     203 -89.9812     204 -89.9662     205 -89.9744
     206 -89.9731     207 -89.9731     208 -89.9766     209 -89.9772     210 -89.9750
     211 -89.9658     212 -89.9783     213 -89.9656     214 -89.9807     215 -89.9699
     216 -89.9791



 E-fermi :   1.0207     XC(G=0): -10.2572     alpha+bet : -9.2445

 Fermi energy:         1.0206751358

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7448      1.00000
      2     -19.6056      1.00000
      3     -19.6049      1.00000
      4     -19.5802      1.00000
      5     -19.5728      1.00000
      6     -19.5122      1.00000
      7     -19.5121      1.00000
      8     -19.4666      1.00000
      9     -19.4650      1.00000
     10     -19.4597      1.00000
     11     -19.4584      1.00000
     12     -19.4550      1.00000
     13     -19.4545      1.00000
     14     -19.4451      1.00000
     15     -19.4450      1.00000
     16     -19.4401      1.00000
     17     -19.4399      1.00000
     18     -19.3988      1.00000
     19     -19.3981      1.00000
     20     -19.3799      1.00000
     21     -19.3795      1.00000
     22     -19.3774      1.00000
     23     -19.3769      1.00000
     24     -19.3407      1.00000
     25     -19.3401      1.00000
     26     -19.3370      1.00000
     27     -19.3366      1.00000
     28     -19.3108      1.00000
     29     -19.3075      1.00000
     30     -19.3044      1.00000
     31     -19.3009      1.00000
     32     -19.2965      1.00000
     33     -19.2925      1.00000
     34     -19.2903      1.00000
     35     -19.2857      1.00000
     36     -19.2468      1.00000
     37     -18.4391      1.00000
     38     -18.4384      1.00000
     39     -18.4176      1.00000
     40     -18.4151      1.00000
     41     -18.4088      1.00000
     42     -18.4087      1.00000
     43     -18.3693      1.00000
     44     -18.3465      1.00000
     45     -18.3462      1.00000
     46     -18.3426      1.00000
     47     -18.3423      1.00000
     48     -18.3363      1.00000
     49     -18.3363      1.00000
     50     -18.3328      1.00000
     51     -18.3324      1.00000
     52     -18.3184      1.00000
     53     -18.3180      1.00000
     54     -18.3156      1.00000
     55     -18.3150      1.00000
     56     -18.3127      1.00000
     57     -18.3069      1.00000
     58     -18.2580      1.00000
     59     -18.2573      1.00000
     60     -18.2516      1.00000
     61     -18.2507      1.00000
     62     -18.2457      1.00000
     63     -18.2441      1.00000
     64     -18.2386      1.00000
     65     -18.2382      1.00000
     66     -18.2230      1.00000
     67     -18.2230      1.00000
     68     -18.1605      1.00000
     69     -18.1573      1.00000
     70     -18.1544      1.00000
     71     -18.1530      1.00000
     72     -18.1525      1.00000
     73     -18.1515      1.00000
     74     -18.1178      1.00000
     75     -18.1085      1.00000
     76     -18.1082      1.00000
     77     -18.1044      1.00000
     78     -18.1040      1.00000
     79     -18.0933      1.00000
     80     -18.0831      1.00000
     81     -18.0822      1.00000
     82     -18.0808      1.00000
     83     -18.0766      1.00000
     84     -18.0687      1.00000
     85     -18.0686      1.00000
     86     -18.0632      1.00000
     87     -18.0614      1.00000
     88     -18.0591      1.00000
     89     -18.0555      1.00000
     90     -18.0496      1.00000
     91     -18.0495      1.00000
     92     -18.0399      1.00000
     93     -18.0395      1.00000
     94     -18.0368      1.00000
     95     -18.0361      1.00000
     96     -18.0285      1.00000
     97     -18.0283      1.00000
     98     -18.0274      1.00000
     99     -18.0270      1.00000
    100     -18.0231      1.00000
    101     -18.0224      1.00000
    102     -18.0221      1.00000
    103     -18.0210      1.00000
    104     -18.0149      1.00000
    105     -18.0103      1.00000
    106     -18.0079      1.00000
    107     -18.0077      1.00000
    108     -17.9995      1.00000
    109     -17.9992      1.00000
    110     -17.9957      1.00000
    111     -17.9951      1.00000
    112     -17.9902      1.00000
    113     -17.9899      1.00000
    114     -17.9827      1.00000
    115     -17.9796      1.00000
    116     -17.9789      1.00000
    117     -17.9781      1.00000
    118     -17.9772      1.00000
    119     -17.9623      1.00000
    120     -17.9575      1.00000
    121     -17.9571      1.00000
    122     -17.9551      1.00000
    123     -17.9548      1.00000
    124     -17.9537      1.00000
    125     -17.9515      1.00000
    126     -17.9513      1.00000
    127     -17.9476      1.00000
    128     -17.9471      1.00000
    129     -17.9456      1.00000
    130     -17.9431      1.00000
    131     -17.9427      1.00000
    132     -17.9398      1.00000
    133     -17.9393      1.00000
    134     -17.9202      1.00000
    135     -17.9196      1.00000
    136     -17.9042      1.00000
    137     -17.9041      1.00000
    138     -17.9001      1.00000
    139     -17.8997      1.00000
    140     -17.8922      1.00000
    141     -17.8919      1.00000
    142     -17.8898      1.00000
    143     -17.8825      1.00000
    144     -17.8513      1.00000
    145      -6.8527      1.00000
    146      -6.8495      1.00000
    147      -6.8291      1.00000
    148      -6.8279      1.00000
    149      -6.8275      1.00000
    150      -6.8269      1.00000
    151      -6.8264      1.00000
    152      -6.8253      1.00000
    153      -6.8119      1.00000
    154      -6.8113      1.00000
    155      -6.8060      1.00000
    156      -6.8017      1.00000
    157      -6.7996      1.00000
    158      -6.7989      1.00000
    159      -6.7913      1.00000
    160      -6.7886      1.00000
    161      -6.7857      1.00000
    162      -6.7818      1.00000
    163      -6.7705      1.00000
    164      -6.7399      1.00000
    165      -6.7385      1.00000
    166      -6.7312      1.00000
    167      -6.7302      1.00000
    168      -6.7186      1.00000
    169      -6.7180      1.00000
    170      -6.7140      1.00000
    171      -6.7134      1.00000
    172      -6.6566      1.00000
    173      -6.6528      1.00000
    174      -6.6527      1.00000
    175      -6.6510      1.00000
    176      -6.6432      1.00000
    177      -6.6400      1.00000
    178      -6.6399      1.00000
    179      -6.6211      1.00000
    180      -6.6209      1.00000
    181      -5.6846      1.00000
    182      -5.6843      1.00000
    183      -5.6838      1.00000
    184      -5.6835      1.00000
    185      -5.6085      1.00000
    186      -5.6077      1.00000
    187      -5.6075      1.00000
    188      -5.6054      1.00000
    189      -5.6000      1.00000
    190      -5.5995      1.00000
    191      -5.5968      1.00000
    192      -5.5921      1.00000
    193      -5.5428      1.00000
    194      -5.5396      1.00000
    195      -5.5391      1.00000
    196      -5.5384      1.00000
    197      -5.5278      1.00000
    198      -5.5274      1.00000
    199      -5.5231      1.00000
    200      -5.5227      1.00000
    201      -5.4992      1.00000
    202      -5.4898      1.00000
    203      -5.4897      1.00000
    204      -5.4853      1.00000
    205      -5.4851      1.00000
    206      -5.4785      1.00000
    207      -5.4737      1.00000
    208      -5.4708      1.00000
    209      -5.4691      1.00000
    210      -5.4690      1.00000
    211      -5.4644      1.00000
    212      -5.4579      1.00000
    213      -5.4578      1.00000
    214      -5.4253      1.00000
    215      -5.4236      1.00000
    216      -5.4230      1.00000
    217      -5.4226      1.00000
    218      -5.4088      1.00000
    219      -5.4084      1.00000
    220      -5.4027      1.00000
    221      -5.3958      1.00000
    222      -5.3955      1.00000
    223      -5.3947      1.00000
    224      -5.3943      1.00000
    225      -5.3805      1.00000
    226      -5.3798      1.00000
    227      -5.3651      1.00000
    228      -5.3491      1.00000
    229      -5.3486      1.00000
    230      -5.3347      1.00000
    231      -5.3336      1.00000
    232      -5.3335      1.00000
    233      -5.3312      1.00000
    234      -5.2605      1.00000
    235      -5.2604      1.00000
    236      -5.2569      1.00000
    237      -5.2526      1.00000
    238      -5.2496      1.00000
    239      -5.2478      1.00000
    240      -5.2477      1.00000
    241      -5.2461      1.00000
    242      -5.2350      1.00000
    243      -5.2348      1.00000
    244      -5.2318      1.00000
    245      -5.2220      1.00000
    246      -5.2215      1.00000
    247      -5.2200      1.00000
    248      -5.2195      1.00000
    249      -5.1976      1.00000
    250      -5.1973      1.00000
    251      -5.1561      1.00000
    252      -5.1515      1.00000
    253      -5.1253      1.00000
    254      -5.1233      1.00000
    255      -5.0716      1.00000
    256      -5.0709      1.00000
    257      -5.0667      1.00000
    258      -5.0661      1.00000
    259      -5.0598      1.00000
    260      -5.0595      1.00000
    261      -5.0581      1.00000
    262      -5.0575      1.00000
    263      -5.0176      1.00000
    264      -5.0087      1.00000
    265      -5.0078      1.00000
    266      -5.0044      1.00000
    267      -5.0020      1.00000
    268      -4.9928      1.00000
    269      -4.9906      1.00000
    270      -4.9718      1.00000
    271      -4.9717      1.00000
    272      -4.9557      1.00000
    273      -4.9472      1.00000
    274      -4.9293      1.00000
    275      -4.9279      1.00000
    276      -4.9275      1.00000
    277      -4.9273      1.00000
    278      -4.9271      1.00000
    279      -4.9263      1.00000
    280      -4.9160      1.00000
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    282      -4.8829      1.00000
    283      -4.8726      1.00000
    284      -4.7972      1.00000
    285      -4.7503      1.00000
    286      -4.7498      1.00000
    287      -4.7481      1.00000
    288      -4.7476      1.00000
    289      -4.5979      1.00000
    290      -4.5946      1.00000
    291      -4.5938      1.00000
    292      -4.5909      1.00000
    293      -4.5168      1.00000
    294      -4.5157      1.00000
    295      -4.5152      1.00000
    296      -4.5120      1.00000
    297      -4.5097      1.00000
    298      -4.5094      1.00000
    299      -4.4701      1.00000
    300      -4.4701      1.00000
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    304      -4.4591      1.00000
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    306      -4.4533      1.00000
    307      -4.4527      1.00000
    308      -4.4522      1.00000
    309      -4.4432      1.00000
    310      -4.4392      1.00000
    311      -4.4387      1.00000
    312      -4.4360      1.00000
    313      -4.3783      1.00000
    314      -4.3729      1.00000
    315      -4.3641      1.00000
    316      -4.3641      1.00000
    317      -4.3534      1.00000
    318      -4.3531      1.00000
    319      -4.3498      1.00000
    320      -4.3443      1.00000
    321      -4.3398      1.00000
    322      -4.3247      1.00000
    323      -4.3111      1.00000
    324      -4.3108      1.00000
    325      -4.2862      1.00000
    326      -4.2855      1.00000
    327      -4.2825      1.00000
    328      -4.2814      1.00000
    329      -4.2442      1.00000
    330      -4.2358      1.00000
    331      -4.2280      1.00000
    332      -4.2278      1.00000
    333      -4.2227      1.00000
    334      -4.2215      1.00000
    335      -4.2197      1.00000
    336      -4.2197      1.00000
    337      -4.2186      1.00000
    338      -4.2104      1.00000
    339      -4.2080      1.00000
    340      -4.2011      1.00000
    341      -4.1927      1.00000
    342      -4.1904      1.00000
    343      -4.1884      1.00000
    344      -4.1883      1.00000
    345      -4.1874      1.00000
    346      -4.1854      1.00000
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    348      -4.1721      1.00000
    349      -4.1323      1.00000
    350      -4.1320      1.00000
    351      -4.1060      1.00000
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    362      -3.9227      1.00000
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    366      -3.5917      1.00000
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    368      -3.5895      1.00000
    369      -3.5894      1.00000
    370      -3.5741      1.00000
    371      -3.5741      1.00000
    372      -3.5106      1.00000
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    374      -3.5086      1.00000
    375      -3.5064      1.00000
    376      -3.5040      1.00000
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    378      -3.5028      1.00000
    379      -3.5010      1.00000
    380      -3.4540      1.00000
    381      -3.4511      1.00000
    382      -3.3719      1.00000
    383      -3.2616      1.00000
    384      -3.2449      1.00000
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    386      -3.2401      1.00000
    387      -3.2399      1.00000
    388      -3.2350      1.00000
    389      -3.2349      1.00000
    390      -3.2189      1.00000
    391      -3.2177      1.00000
    392      -3.2170      1.00000
    393      -3.2168      1.00000
    394      -3.1610      1.00000
    395      -3.1593      1.00000
    396      -3.1302      1.00000
    397      -3.1276      1.00000
    398      -3.0770      1.00000
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    400      -3.0721      1.00000
    401      -3.0543      1.00000
    402      -2.9723      1.00000
    403      -2.9721      1.00000
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    896      12.2731      0.00000
 Fermi energy:         1.0206751358

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5391      1.00000
      2     -19.3978      1.00000
      3     -19.3965      1.00000
      4     -19.3727      1.00000
      5     -19.3655      1.00000
      6     -19.3006      1.00000
      7     -19.3005      1.00000
      8     -19.2555      1.00000
      9     -19.2548      1.00000
     10     -19.2491      1.00000
     11     -19.2480      1.00000
     12     -19.2470      1.00000
     13     -19.2465      1.00000
     14     -19.2277      1.00000
     15     -19.2276      1.00000
     16     -19.2236      1.00000
     17     -19.2236      1.00000
     18     -19.1861      1.00000
     19     -19.1855      1.00000
     20     -19.1654      1.00000
     21     -19.1651      1.00000
     22     -19.1649      1.00000
     23     -19.1644      1.00000
     24     -19.1222      1.00000
     25     -19.1219      1.00000
     26     -19.1204      1.00000
     27     -19.1202      1.00000
     28     -19.0961      1.00000
     29     -19.0895      1.00000
     30     -19.0723      1.00000
     31     -19.0710      1.00000
     32     -19.0697      1.00000
     33     -19.0684      1.00000
     34     -19.0647      1.00000
     35     -19.0631      1.00000
     36     -19.0232      1.00000
     37     -18.3008      1.00000
     38     -18.3001      1.00000
     39     -18.2513      1.00000
     40     -18.2504      1.00000
     41     -18.2441      1.00000
     42     -18.2432      1.00000
     43     -18.1938      1.00000
     44     -18.1698      1.00000
     45     -18.1697      1.00000
     46     -18.1648      1.00000
     47     -18.1648      1.00000
     48     -18.1507      1.00000
     49     -18.1506      1.00000
     50     -18.1468      1.00000
     51     -18.1466      1.00000
     52     -18.1382      1.00000
     53     -18.1382      1.00000
     54     -18.1354      1.00000
     55     -18.1351      1.00000
     56     -18.1186      1.00000
     57     -18.1131      1.00000
     58     -18.0552      1.00000
     59     -18.0537      1.00000
     60     -18.0536      1.00000
     61     -18.0527      1.00000
     62     -18.0494      1.00000
     63     -18.0471      1.00000
     64     -18.0463      1.00000
     65     -18.0457      1.00000
     66     -18.0370      1.00000
     67     -18.0369      1.00000
     68     -17.9821      1.00000
     69     -17.9763      1.00000
     70     -17.9578      1.00000
     71     -17.9559      1.00000
     72     -17.9488      1.00000
     73     -17.9049      1.00000
     74     -17.9046      1.00000
     75     -17.8476      1.00000
     76     -17.8474      1.00000
     77     -17.8408      1.00000
     78     -17.8405      1.00000
     79     -17.8369      1.00000
     80     -17.8263      1.00000
     81     -17.8216      1.00000
     82     -17.8202      1.00000
     83     -17.8169      1.00000
     84     -17.8046      1.00000
     85     -17.8010      1.00000
     86     -17.8001      1.00000
     87     -17.7957      1.00000
     88     -17.7937      1.00000
     89     -17.7935      1.00000
     90     -17.7789      1.00000
     91     -17.7787      1.00000
     92     -17.7619      1.00000
     93     -17.7616      1.00000
     94     -17.7577      1.00000
     95     -17.7573      1.00000
     96     -17.7550      1.00000
     97     -17.7547      1.00000
     98     -17.7503      1.00000
     99     -17.7498      1.00000
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    693       3.5031      0.00000
    694       3.5208      0.00000
    695       3.5209      0.00000
    696       3.5222      0.00000
    697       3.5227      0.00000
    698       3.5228      0.00000
    699       3.5260      0.00000
    700       3.5262      0.00000
    701       3.5349      0.00000
    702       3.5415      0.00000
    703       3.5482      0.00000
    704       3.5515      0.00000
    705       3.5693      0.00000
    706       3.5711      0.00000
    707       3.5715      0.00000
    708       3.5728      0.00000
    709       3.5873      0.00000
    710       3.5874      0.00000
    711       3.5926      0.00000
    712       3.5926      0.00000
    713       3.6077      0.00000
    714       3.6077      0.00000
    715       3.6089      0.00000
    716       3.6089      0.00000
    717       3.6167      0.00000
    718       3.6194      0.00000
    719       3.6247      0.00000
    720       3.6267      0.00000
    721       3.6285      0.00000
    722       3.6307      0.00000
    723       3.6438      0.00000
    724       3.6439      0.00000
    725       3.6664      0.00000
    726       3.6665      0.00000
    727       3.6734      0.00000
    728       3.6735      0.00000
    729       3.6797      0.00000
    730       3.6853      0.00000
    731       3.6897      0.00000
    732       3.6914      0.00000
    733       3.6949      0.00000
    734       3.6972      0.00000
    735       3.7245      0.00000
    736       3.7245      0.00000
    737       3.7372      0.00000
    738       3.7372      0.00000
    739       3.7427      0.00000
    740       3.7427      0.00000
    741       3.7570      0.00000
    742       3.7573      0.00000
    743       3.7610      0.00000
    744       3.7629      0.00000
    745       3.7664      0.00000
    746       3.7863      0.00000
    747       3.7863      0.00000
    748       3.8070      0.00000
    749       3.8097      0.00000
    750       3.8165      0.00000
    751       3.8217      0.00000
    752       3.8453      0.00000
    753       3.8453      0.00000
    754       3.8755      0.00000
    755       3.8779      0.00000
    756       3.9288      0.00000
    757       6.8560      0.00000
    758       7.9322      0.00000
    759       7.9450      0.00000
    760       8.0192      0.00000
    761       8.0246      0.00000
    762       8.5575      0.00000
    763       8.5577      0.00000
    764       8.8506      0.00000
    765       8.8568      0.00000
    766       8.8636      0.00000
    767       8.8706      0.00000
    768       9.1063      0.00000
    769       9.1066      0.00000
    770       9.2292      0.00000
    771       9.2294      0.00000
    772       9.2389      0.00000
    773       9.2392      0.00000
    774       9.3452      0.00000
    775       9.3456      0.00000
    776       9.6288      0.00000
    777       9.6290      0.00000
    778       9.6327      0.00000
    779       9.6330      0.00000
    780       9.8163      0.00000
    781       9.8167      0.00000
    782       9.8275      0.00000
    783       9.8279      0.00000
    784       9.9945      0.00000
    785      10.0041      0.00000
    786      10.0442      0.00000
    787      10.0504      0.00000
    788      10.2332      0.00000
    789      10.2401      0.00000
    790      10.2410      0.00000
    791      10.2469      0.00000
    792      10.5584      0.00000
    793      10.5603      0.00000
    794      10.5628      0.00000
    795      10.5659      0.00000
    796      10.9005      0.00000
    797      10.9066      0.00000
    798      10.9070      0.00000
    799      10.9087      0.00000
    800      10.9090      0.00000
    801      10.9127      0.00000
    802      10.9160      0.00000
    803      10.9832      0.00000
    804      10.9841      0.00000
    805      10.9859      0.00000
    806      10.9878      0.00000
    807      11.0346      0.00000
    808      11.0352      0.00000
    809      11.0405      0.00000
    810      11.0406      0.00000
    811      11.0726      0.00000
    812      11.0807      0.00000
    813      11.0812      0.00000
    814      11.0860      0.00000
    815      11.0867      0.00000
    816      11.0869      0.00000
    817      11.1826      0.00000
    818      11.1854      0.00000
    819      11.1885      0.00000
    820      11.1913      0.00000
    821      11.2135      0.00000
    822      11.2159      0.00000
    823      11.2456      0.00000
    824      11.2458      0.00000
    825      11.2498      0.00000
    826      11.2501      0.00000
    827      11.2529      0.00000
    828      11.2534      0.00000
    829      11.2619      0.00000
    830      11.2652      0.00000
    831      11.2692      0.00000
    832      11.2728      0.00000
    833      11.3537      0.00000
    834      11.3825      0.00000
    835      11.3827      0.00000
    836      11.4098      0.00000
    837      11.4859      0.00000
    838      11.4863      0.00000
    839      11.4871      0.00000
    840      11.4875      0.00000
    841      11.5334      0.00000
    842      11.5337      0.00000
    843      11.5380      0.00000
    844      11.5382      0.00000
    845      11.5697      0.00000
    846      11.5733      0.00000
    847      11.5816      0.00000
    848      11.5821      0.00000
    849      11.5852      0.00000
    850      11.5860      0.00000
    851      11.6287      0.00000
    852      11.6310      0.00000
    853      11.6335      0.00000
    854      11.6405      0.00000
    855      11.6602      0.00000
    856      11.6606      0.00000
    857      11.6917      0.00000
    858      11.6920      0.00000
    859      11.7165      0.00000
    860      11.7167      0.00000
    861      11.7247      0.00000
    862      11.7252      0.00000
    863      11.7339      0.00000
    864      11.7343      0.00000
    865      11.7899      0.00000
    866      11.7929      0.00000
    867      11.8021      0.00000
    868      11.8049      0.00000
    869      11.8079      0.00000
    870      11.8644      0.00000
    871      11.8660      0.00000
    872      11.9154      0.00000
    873      11.9184      0.00000
    874      11.9656      0.00000
    875      11.9664      0.00000
    876      12.0392      0.00000
    877      12.0471      0.00000
    878      12.1351      0.00000
    879      12.1353      0.00000
    880      12.1404      0.00000
    881      12.1407      0.00000
    882      12.2109      0.00000
    883      12.2126      0.00000
    884      12.2139      0.00000
    885      12.3538      0.00000
    886      12.3542      0.00000
    887      12.4236      0.00000
    888      12.4783      0.00000
    889      12.4787      0.00000
    890      12.5561      0.00000
    891      12.5654      0.00000
    892      12.5728      0.00000
    893      12.5771      0.00000
    894      12.5882      0.00000
    895      12.5981      0.00000
    896      12.6318      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.669  -0.066  -0.087  -0.050  -0.110 -11.060  -0.064  -0.083
 -0.066 -10.945   0.084  -0.138  -0.009  -0.064 -11.327   0.081
 -0.087   0.084 -10.585   0.047   0.107  -0.083   0.081 -10.979
 -0.050  -0.138   0.047 -10.795   0.061  -0.048  -0.134   0.046
 -0.110  -0.009   0.107   0.061 -10.757  -0.106  -0.009   0.104
-11.060  -0.064  -0.083  -0.048  -0.106 -11.413  -0.061  -0.080
 -0.064 -11.327   0.081  -0.134  -0.009  -0.061 -11.672   0.079
 -0.083   0.081 -10.979   0.046   0.104  -0.080   0.079 -11.335
 -0.048  -0.134   0.046 -11.182   0.059  -0.046  -0.131   0.045
 -0.106  -0.009   0.104   0.059 -11.145  -0.103  -0.010   0.101
 -0.001   0.004   0.003   0.006   0.002  -0.002   0.004   0.003
 -0.003   0.008   0.006   0.011   0.004  -0.004   0.008   0.005
  0.024  -0.021   0.011   0.010   0.039   0.025  -0.021   0.011
  0.010   0.017   0.051  -0.007  -0.003   0.009   0.017   0.051
  0.038   0.010  -0.013  -0.027  -0.008   0.038   0.009  -0.014
  0.028  -0.029   0.014   0.014   0.051   0.028  -0.029   0.014
  0.014   0.021   0.064  -0.009  -0.004   0.013   0.021   0.064
  0.048   0.014  -0.014  -0.037  -0.013   0.048   0.013  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.714   0.066   0.253   0.119   0.059  -8.210   0.064   0.245
  0.066  -7.549  -0.067  -0.015   0.003   0.064  -8.050  -0.065
  0.253  -0.067  -7.866  -0.001  -0.160   0.245  -0.065  -8.358
  0.119  -0.015  -0.001  -7.602  -0.095   0.115  -0.014  -0.000
  0.059   0.003  -0.160  -0.095  -7.619   0.057   0.003  -0.154
 -8.210   0.064   0.245   0.115   0.057  -8.664   0.063   0.237
  0.064  -8.050  -0.065  -0.014   0.003   0.063  -8.509  -0.063
  0.245  -0.065  -8.358  -0.000  -0.154   0.237  -0.063  -8.807
  0.115  -0.014  -0.000  -8.102  -0.092   0.112  -0.013  -0.000
  0.057   0.003  -0.154  -0.092  -8.118   0.055   0.003  -0.149
  0.063  -0.016   0.010   0.011  -0.043   0.063  -0.016   0.010
  0.123  -0.031   0.020   0.021  -0.086   0.122  -0.030   0.020
 -0.010   0.033  -0.015  -0.008  -0.046  -0.008   0.030  -0.014
 -0.008  -0.006  -0.035   0.029   0.003  -0.008  -0.005  -0.031
 -0.025  -0.008   0.008   0.038   0.026  -0.023  -0.008   0.006
 -0.017   0.042  -0.020  -0.010  -0.061  -0.015   0.039  -0.019
 -0.010  -0.007  -0.047   0.038   0.003  -0.009  -0.006  -0.042
 -0.033  -0.010   0.013   0.049   0.033  -0.029  -0.009   0.011
 total augmentation occupancy for first ion, spin component:           1
 10.313   0.126   2.437  -1.539   1.848  -8.753   0.034  -1.661   1.862  -1.393  -0.578   0.098  -0.675  -0.205  -0.989   0.102
  0.126  10.695   0.007  -0.254  -2.580   0.033  -8.468  -0.242   0.307   2.610  -0.079  -0.007   0.790  -0.393  -0.091  -0.112
  2.437   0.007   9.128  -1.749  -1.573  -1.658  -0.241  -8.101   1.485   1.003   0.031  -0.039  -0.129  -1.261  -0.043   0.023
 -1.539  -0.254  -1.749  10.192   0.629   1.860   0.303   1.484  -8.082  -0.834  -0.310   0.030   0.009   0.458   0.761  -0.005
  1.848  -2.580  -1.573   0.629  11.015  -1.394   2.608   1.010  -0.832  -9.166   0.551  -0.039  -1.105   0.181   0.206   0.165
 -8.753   0.033  -1.658   1.860  -1.394   8.444  -0.190   0.970  -2.184   1.024   0.604  -0.114   0.700   0.184   1.097  -0.105
  0.034  -8.468  -0.241   0.303   2.608  -0.190   7.546   0.465  -0.369  -2.666   0.089   0.000  -0.829   0.426   0.093   0.129
 -1.661  -0.242  -8.101   1.484   1.010   0.970   0.465   8.258  -1.294  -0.484  -0.042   0.037   0.149   1.379  -0.053  -0.027
  1.862   0.307   1.485  -8.082  -0.832  -2.184  -0.369  -1.294   7.261   1.054   0.342  -0.050  -0.001  -0.487  -0.825   0.001
 -1.393   2.610   1.003  -0.834  -9.166   1.024  -2.666  -0.484   1.054   8.586  -0.634   0.072   1.162  -0.160  -0.274  -0.188
 -0.578  -0.079   0.031  -0.310   0.551   0.604   0.089  -0.042   0.342  -0.634   3.257  -0.608   0.102   0.019  -0.017  -0.019
  0.098  -0.007  -0.039   0.030  -0.039  -0.114   0.000   0.037  -0.050   0.072  -0.608   0.141  -0.022  -0.000   0.003   0.004
 -0.675   0.790  -0.129   0.009  -1.105   0.700  -0.829   0.149  -0.001   1.162   0.102  -0.022   0.596   0.003   0.053  -0.100
 -0.205  -0.393  -1.261   0.458   0.181   0.184   0.426   1.379  -0.487  -0.160   0.019  -0.000   0.003   0.507   0.050  -0.001
 -0.989  -0.091  -0.043   0.761   0.206   1.097   0.093  -0.053  -0.825  -0.274  -0.017   0.003   0.053   0.050   0.440  -0.008
  0.102  -0.112   0.023  -0.005   0.165  -0.105   0.129  -0.027   0.001  -0.188  -0.019   0.004  -0.100  -0.001  -0.008   0.020
  0.009   0.060   0.209  -0.054  -0.015  -0.011  -0.070  -0.240   0.065   0.015  -0.001   0.000  -0.001  -0.087  -0.008   0.000
  0.169  -0.001  -0.027  -0.116  -0.035  -0.197  -0.003   0.033   0.138   0.052   0.007  -0.001  -0.009  -0.008  -0.078   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.095   0.400   2.989  -0.175   2.141  -4.617  -0.283  -2.322   0.221  -1.720   0.012  -0.026  -0.276  -0.199  -0.178   0.025
  0.400   8.929  -0.525  -0.061  -1.360  -0.286  -6.010   0.386   0.073   1.147  -0.052  -0.016   0.280  -0.117  -0.103  -0.008
  2.989  -0.525   5.320  -1.683  -1.965  -2.322   0.378  -3.247   1.389   1.491  -0.052  -0.018  -0.064  -0.313  -0.185   0.008
 -0.175  -0.061  -1.683   8.282   0.092   0.229   0.072   1.385  -5.498  -0.154  -0.050  -0.026  -0.001   0.247   0.215  -0.006
  2.141  -1.360  -1.965   0.092   8.235  -1.728   1.145   1.500  -0.150  -5.512   0.079   0.066  -0.407   0.141  -0.016   0.022
 -4.617  -0.286  -2.322   0.229  -1.728   2.860   0.211   1.834  -0.192   1.369  -0.020   0.021   0.195   0.151   0.101  -0.017
 -0.283  -6.010   0.378   0.072   1.145   0.211   3.940  -0.296  -0.071  -0.924   0.039   0.013  -0.199   0.077   0.075   0.006
 -2.322   0.386  -3.247   1.385   1.500   1.834  -0.296   1.781  -1.111  -1.175   0.038   0.013   0.044   0.198   0.164  -0.008
  0.221   0.073   1.389  -5.498  -0.150  -0.192  -0.071  -1.111   3.557   0.134   0.024   0.019  -0.001  -0.177  -0.143   0.004
 -1.720   1.147   1.491  -0.154  -5.512   1.369  -0.924  -1.175   0.134   3.578  -0.040  -0.049   0.289  -0.109   0.026  -0.017
  0.012  -0.052  -0.052  -0.050   0.079  -0.020   0.039   0.038   0.024  -0.040  -0.109   0.063  -0.014   0.002  -0.000   0.003
 -0.026  -0.016  -0.018  -0.026   0.066   0.021   0.013   0.013   0.019  -0.049   0.063  -0.013   0.002   0.002   0.001  -0.001
 -0.276   0.280  -0.064  -0.001  -0.407   0.195  -0.199   0.044  -0.001   0.289  -0.014   0.002   0.047  -0.000   0.003  -0.003
 -0.199  -0.117  -0.313   0.247   0.141   0.151   0.077   0.198  -0.177  -0.109   0.002   0.002  -0.000   0.036   0.019  -0.001
 -0.178  -0.103  -0.185   0.215  -0.016   0.101   0.075   0.164  -0.143   0.026  -0.000   0.001   0.003   0.019   0.016   0.000
  0.025  -0.008   0.008  -0.006   0.022  -0.017   0.006  -0.008   0.004  -0.017   0.003  -0.001  -0.003  -0.001   0.000   0.000
  0.009   0.003   0.012  -0.006  -0.008  -0.008  -0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.000   0.001   0.002  -0.001   0.015   0.003  -0.001  -0.003  -0.000  -0.011   0.002  -0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.496   0.776   6.003   7.276
    2        0.497   0.778   6.005   7.280
    3        0.495   0.774   6.001   7.271
    4        0.497   0.777   6.004   7.278
    5        0.496   0.774   6.002   7.271
    6        0.496   0.774   6.002   7.272
    7        0.497   0.777   6.004   7.278
    8        0.497   0.777   6.004   7.277
    9        0.495   0.774   6.001   7.270
   10        0.497   0.777   6.004   7.278
   11        0.497   0.777   6.004   7.278
   12        0.495   0.774   6.001   7.271
   13        0.497   0.777   6.004   7.278
   14        0.496   0.775   6.002   7.273
   15        0.496   0.775   6.003   7.274
   16        0.496   0.775   6.003   7.275
   17        0.497   0.778   6.005   7.280
   18        0.496   0.774   6.002   7.272
   19        0.496   0.776   6.004   7.276
   20        0.497   0.778   6.005   7.280
   21        0.495   0.774   6.001   7.271
   22        0.497   0.777   6.004   7.278
   23        0.496   0.774   6.002   7.272
   24        0.496   0.774   6.002   7.272
   25        0.497   0.777   6.004   7.277
   26        0.497   0.777   6.004   7.278
   27        0.495   0.774   6.002   7.271
   28        0.497   0.777   6.004   7.277
   29        0.497   0.777   6.004   7.277
   30        0.495   0.774   6.002   7.271
   31        0.497   0.777   6.004   7.279
   32        0.496   0.774   6.002   7.272
   33        0.496   0.775   6.002   7.273
   34        0.496   0.776   6.003   7.276
   35        0.497   0.778   6.005   7.280
   36        0.496   0.774   6.002   7.272
   37        1.600   3.541   0.000   5.141
   38        1.599   3.544   0.000   5.143
   39        1.600   3.541   0.000   5.141
   40        1.599   3.544   0.000   5.143
   41        1.600   3.550   0.000   5.150
   42        1.600   3.549   0.000   5.149
   43        1.598   3.558   0.000   5.155
   44        1.598   3.560   0.000   5.158
   45        1.600   3.541   0.000   5.141
   46        1.599   3.543   0.000   5.142
   47        1.600   3.541   0.000   5.141
   48        1.599   3.543   0.000   5.143
   49        1.600   3.550   0.000   5.150
   50        1.600   3.548   0.000   5.148
   51        1.598   3.559   0.000   5.156
   52        1.598   3.559   0.000   5.157
   53        1.600   3.540   0.000   5.140
   54        1.599   3.543   0.000   5.143
   55        1.600   3.542   0.000   5.142
   56        1.599   3.542   0.000   5.141
   57        1.600   3.548   0.000   5.148
   58        1.600   3.549   0.000   5.149
   59        1.598   3.558   0.000   5.156
   60        1.597   3.560   0.000   5.157
   61        1.600   3.542   0.000   5.142
   62        1.599   3.545   0.000   5.145
   63        1.600   3.542   0.000   5.142
   64        1.599   3.545   0.000   5.144
   65        1.600   3.547   0.000   5.147
   66        1.600   3.547   0.000   5.147
   67        1.597   3.559   0.000   5.156
   68        1.597   3.560   0.000   5.157
   69        1.600   3.542   0.000   5.142
   70        1.599   3.544   0.000   5.143
   71        1.600   3.541   0.000   5.141
   72        1.599   3.545   0.000   5.144
   73        1.600   3.547   0.000   5.147
   74        1.600   3.546   0.000   5.146
   75        1.597   3.559   0.000   5.157
   76        1.597   3.559   0.000   5.156
   77        1.600   3.542   0.000   5.142
   78        1.599   3.545   0.000   5.144
   79        1.600   3.542   0.000   5.142
   80        1.599   3.544   0.000   5.143
   81        1.600   3.546   0.000   5.146
   82        1.600   3.547   0.000   5.147
   83        1.597   3.560   0.000   5.157
   84        1.597   3.559   0.000   5.156
   85        1.600   3.542   0.000   5.142
   86        1.599   3.543   0.000   5.143
   87        1.600   3.541   0.000   5.141
   88        1.599   3.544   0.000   5.143
   89        1.600   3.549   0.000   5.149
   90        1.600   3.550   0.000   5.150
   91        1.597   3.559   0.000   5.157
   92        1.598   3.558   0.000   5.156
   93        1.600   3.542   0.000   5.142
   94        1.599   3.542   0.000   5.141
   95        1.600   3.540   0.000   5.140
   96        1.599   3.544   0.000   5.143
   97        1.600   3.549   0.000   5.149
   98        1.600   3.549   0.000   5.149
   99        1.597   3.560   0.000   5.157
  100        1.598   3.558   0.000   5.155
  101        1.600   3.541   0.000   5.141
  102        1.599   3.544   0.000   5.143
  103        1.600   3.541   0.000   5.141
  104        1.599   3.543   0.000   5.142
  105        1.600   3.548   0.000   5.149
  106        1.600   3.550   0.000   5.150
  107        1.597   3.560   0.000   5.158
  108        1.598   3.558   0.000   5.156
  109        1.600   3.541   0.000   5.141
  110        1.599   3.544   0.000   5.143
  111        1.600   3.541   0.000   5.141
  112        1.599   3.544   0.000   5.143
  113        1.600   3.550   0.000   5.150
  114        1.600   3.549   0.000   5.150
  115        1.598   3.558   0.000   5.155
  116        1.598   3.560   0.000   5.158
  117        1.600   3.541   0.000   5.141
  118        1.599   3.543   0.000   5.142
  119        1.600   3.541   0.000   5.141
  120        1.599   3.543   0.000   5.143
  121        1.600   3.550   0.000   5.150
  122        1.600   3.548   0.000   5.148
  123        1.598   3.558   0.000   5.156
  124        1.598   3.559   0.000   5.157
  125        1.600   3.540   0.000   5.140
  126        1.599   3.544   0.000   5.143
  127        1.600   3.542   0.000   5.142
  128        1.599   3.542   0.000   5.141
  129        1.600   3.548   0.000   5.148
  130        1.600   3.549   0.000   5.149
  131        1.598   3.558   0.000   5.156
  132        1.597   3.560   0.000   5.157
  133        1.600   3.542   0.000   5.142
  134        1.599   3.545   0.000   5.145
  135        1.600   3.542   0.000   5.142
  136        1.599   3.545   0.000   5.144
  137        1.600   3.547   0.000   5.147
  138        1.600   3.547   0.000   5.147
  139        1.597   3.559   0.000   5.156
  140        1.597   3.560   0.000   5.157
  141        1.600   3.542   0.000   5.142
  142        1.599   3.544   0.000   5.143
  143        1.600   3.542   0.000   5.141
  144        1.599   3.545   0.000   5.144
  145        1.600   3.547   0.000   5.147
  146        1.600   3.546   0.000   5.146
  147        1.597   3.559   0.000   5.157
  148        1.597   3.559   0.000   5.156
  149        1.600   3.542   0.000   5.141
  150        1.599   3.545   0.000   5.144
  151        1.600   3.542   0.000   5.142
  152        1.599   3.544   0.000   5.143
  153        1.600   3.546   0.000   5.146
  154        1.600   3.547   0.000   5.147
  155        1.597   3.560   0.000   5.157
  156        1.597   3.559   0.000   5.156
  157        1.600   3.542   0.000   5.142
  158        1.599   3.543   0.000   5.143
  159        1.600   3.541   0.000   5.141
  160        1.599   3.544   0.000   5.143
  161        1.600   3.549   0.000   5.149
  162        1.600   3.550   0.000   5.150
  163        1.597   3.559   0.000   5.157
  164        1.598   3.558   0.000   5.156
  165        1.600   3.541   0.000   5.141
  166        1.599   3.542   0.000   5.141
  167        1.600   3.540   0.000   5.140
  168        1.599   3.544   0.000   5.143
  169        1.600   3.549   0.000   5.149
  170        1.600   3.549   0.000   5.149
  171        1.597   3.560   0.000   5.157
  172        1.598   3.558   0.000   5.155
  173        1.600   3.541   0.000   5.141
  174        1.599   3.544   0.000   5.143
  175        1.600   3.541   0.000   5.142
  176        1.599   3.543   0.000   5.142
  177        1.600   3.548   0.000   5.148
  178        1.600   3.550   0.000   5.150
  179        1.597   3.560   0.000   5.158
  180        1.598   3.558   0.000   5.156
  181        0.660   1.022   0.000   1.682
  182        0.660   1.024   0.000   1.684
  183        0.660   1.022   0.000   1.682
  184        0.660   1.023   0.000   1.682
  185        0.659   1.020   0.000   1.679
  186        0.660   1.024   0.000   1.684
  187        0.660   1.023   0.000   1.683
  188        0.660   1.024   0.000   1.684
  189        0.660   1.024   0.000   1.683
  190        0.659   1.022   0.000   1.682
  191        0.659   1.022   0.000   1.682
  192        0.660   1.023   0.000   1.683
  193        0.660   1.024   0.000   1.684
  194        0.660   1.022   0.000   1.682
  195        0.660   1.025   0.000   1.685
  196        0.659   1.020   0.000   1.680
  197        0.660   1.023   0.000   1.682
  198        0.659   1.022   0.000   1.682
  199        0.660   1.022   0.000   1.682
  200        0.660   1.025   0.000   1.685
  201        0.660   1.022   0.000   1.682
  202        0.660   1.023   0.000   1.682
  203        0.659   1.020   0.000   1.679
  204        0.660   1.024   0.000   1.684
  205        0.660   1.023   0.000   1.683
  206        0.660   1.024   0.000   1.684
  207        0.660   1.024   0.000   1.683
  208        0.659   1.022   0.000   1.682
  209        0.659   1.022   0.000   1.682
  210        0.660   1.023   0.000   1.682
  211        0.660   1.024   0.000   1.684
  212        0.660   1.022   0.000   1.682
  213        0.660   1.025   0.000   1.685
  214        0.659   1.021   0.000   1.680
  215        0.660   1.023   0.000   1.682
  216        0.660   1.022   0.000   1.682
--------------------------------------------------
tot        271.895 575.675 216.1121063.682



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.279   3.369
    2        0.020   0.070   3.278   3.368
    3        0.020   0.070   3.283   3.373
    4        0.020   0.070   3.278   3.368
    5        0.020   0.070   3.282   3.372
    6        0.020   0.070   3.283   3.373
    7        0.020   0.070   3.284   3.374
    8        0.020   0.070   3.285   3.375
    9        0.020   0.070   3.289   3.379
   10        0.020   0.070   3.283   3.374
   11        0.020   0.070   3.285   3.375
   12        0.020   0.070   3.288   3.378
   13        0.020   0.070   3.278   3.368
   14        0.020   0.070   3.281   3.371
   15        0.020   0.070   3.282   3.372
   16        0.020   0.070   3.279   3.369
   17        0.020   0.070   3.278   3.368
   18        0.020   0.070   3.282   3.372
   19        0.020   0.070   3.278   3.368
   20        0.020   0.070   3.278   3.368
   21        0.020   0.070   3.283   3.373
   22        0.020   0.070   3.277   3.367
   23        0.020   0.070   3.281   3.371
   24        0.020   0.070   3.283   3.373
   25        0.020   0.070   3.284   3.374
   26        0.020   0.070   3.284   3.374
   27        0.020   0.070   3.288   3.378
   28        0.020   0.070   3.284   3.374
   29        0.020   0.070   3.285   3.375
   30        0.020   0.070   3.288   3.378
   31        0.020   0.070   3.277   3.367
   32        0.020   0.070   3.281   3.371
   33        0.020   0.070   3.282   3.372
   34        0.020   0.070   3.279   3.369
   35        0.020   0.070   3.278   3.368
   36        0.020   0.070   3.282   3.372
   37        0.006   0.106   0.000   0.112
   38        0.007   0.112   0.000   0.118
   39        0.006   0.105   0.000   0.112
   40        0.007   0.110   0.000   0.116
   41        0.008   0.033   0.000   0.042
   42        0.008   0.033   0.000   0.042
   43        0.011   0.119   0.000   0.131
   44        0.011   0.121   0.000   0.132
   45        0.006   0.105   0.000   0.111
   46        0.007   0.112   0.000   0.118
   47        0.006   0.105   0.000   0.112
   48        0.007   0.110   0.000   0.117
   49        0.008   0.034   0.000   0.042
   50        0.008   0.033   0.000   0.041
   51        0.011   0.119   0.000   0.131
   52        0.011   0.120   0.000   0.132
   53        0.006   0.105   0.000   0.111
   54        0.007   0.111   0.000   0.118
   55        0.006   0.106   0.000   0.113
   56        0.007   0.110   0.000   0.116
   57        0.008   0.033   0.000   0.041
   58        0.008   0.033   0.000   0.041
   59        0.011   0.119   0.000   0.131
   60        0.011   0.120   0.000   0.132
   61        0.006   0.103   0.000   0.109
   62        0.007   0.110   0.000   0.117
   63        0.006   0.103   0.000   0.109
   64        0.007   0.110   0.000   0.117
   65        0.008   0.031   0.000   0.039
   66        0.008   0.031   0.000   0.039
   67        0.011   0.121   0.000   0.132
   68        0.012   0.120   0.000   0.132
   69        0.006   0.103   0.000   0.109
   70        0.007   0.110   0.000   0.117
   71        0.006   0.102   0.000   0.109
   72        0.007   0.110   0.000   0.117
   73        0.008   0.031   0.000   0.039
   74        0.008   0.030   0.000   0.039
   75        0.011   0.120   0.000   0.131
   76        0.011   0.121   0.000   0.132
   77        0.006   0.102   0.000   0.109
   78        0.007   0.110   0.000   0.117
   79        0.006   0.103   0.000   0.109
   80        0.007   0.110   0.000   0.117
   81        0.008   0.030   0.000   0.039
   82        0.008   0.031   0.000   0.039
   83        0.012   0.120   0.000   0.132
   84        0.011   0.120   0.000   0.131
   85        0.006   0.106   0.000   0.113
   86        0.007   0.110   0.000   0.117
   87        0.006   0.105   0.000   0.112
   88        0.007   0.111   0.000   0.118
   89        0.008   0.033   0.000   0.041
   90        0.008   0.034   0.000   0.042
   91        0.011   0.120   0.000   0.132
   92        0.011   0.119   0.000   0.131
   93        0.006   0.106   0.000   0.112
   94        0.007   0.110   0.000   0.117
   95        0.006   0.105   0.000   0.111
   96        0.007   0.112   0.000   0.118
   97        0.008   0.033   0.000   0.042
   98        0.008   0.033   0.000   0.041
   99        0.011   0.121   0.000   0.132
  100        0.011   0.119   0.000   0.131
  101        0.006   0.105   0.000   0.112
  102        0.007   0.110   0.000   0.116
  103        0.006   0.105   0.000   0.112
  104        0.007   0.112   0.000   0.118
  105        0.008   0.033   0.000   0.041
  106        0.008   0.033   0.000   0.042
  107        0.011   0.121   0.000   0.132
  108        0.011   0.119   0.000   0.131
  109        0.006   0.106   0.000   0.112
  110        0.007   0.112   0.000   0.119
  111        0.006   0.105   0.000   0.112
  112        0.007   0.110   0.000   0.116
  113        0.008   0.033   0.000   0.042
  114        0.008   0.033   0.000   0.042
  115        0.011   0.119   0.000   0.131
  116        0.011   0.120   0.000   0.132
  117        0.006   0.105   0.000   0.111
  118        0.007   0.112   0.000   0.118
  119        0.006   0.105   0.000   0.112
  120        0.007   0.110   0.000   0.117
  121        0.008   0.034   0.000   0.042
  122        0.008   0.033   0.000   0.041
  123        0.011   0.119   0.000   0.131
  124        0.011   0.120   0.000   0.132
  125        0.006   0.105   0.000   0.111
  126        0.007   0.111   0.000   0.118
  127        0.006   0.106   0.000   0.113
  128        0.007   0.110   0.000   0.116
  129        0.008   0.033   0.000   0.041
  130        0.008   0.033   0.000   0.041
  131        0.011   0.119   0.000   0.131
  132        0.011   0.120   0.000   0.132
  133        0.006   0.103   0.000   0.109
  134        0.007   0.110   0.000   0.117
  135        0.006   0.103   0.000   0.109
  136        0.007   0.110   0.000   0.117
  137        0.008   0.031   0.000   0.039
  138        0.008   0.031   0.000   0.039
  139        0.011   0.120   0.000   0.132
  140        0.012   0.120   0.000   0.132
  141        0.006   0.103   0.000   0.109
  142        0.007   0.110   0.000   0.117
  143        0.006   0.102   0.000   0.109
  144        0.007   0.110   0.000   0.117
  145        0.008   0.031   0.000   0.039
  146        0.008   0.030   0.000   0.039
  147        0.011   0.120   0.000   0.131
  148        0.011   0.121   0.000   0.132
  149        0.006   0.102   0.000   0.109
  150        0.007   0.110   0.000   0.117
  151        0.006   0.103   0.000   0.109
  152        0.007   0.110   0.000   0.117
  153        0.008   0.030   0.000   0.039
  154        0.008   0.031   0.000   0.039
  155        0.012   0.120   0.000   0.132
  156        0.011   0.120   0.000   0.131
  157        0.006   0.106   0.000   0.113
  158        0.007   0.110   0.000   0.117
  159        0.006   0.105   0.000   0.112
  160        0.007   0.111   0.000   0.118
  161        0.008   0.033   0.000   0.041
  162        0.008   0.034   0.000   0.042
  163        0.011   0.120   0.000   0.132
  164        0.011   0.119   0.000   0.131
  165        0.006   0.105   0.000   0.112
  166        0.007   0.110   0.000   0.116
  167        0.006   0.105   0.000   0.111
  168        0.007   0.112   0.000   0.118
  169        0.008   0.033   0.000   0.041
  170        0.008   0.033   0.000   0.041
  171        0.011   0.121   0.000   0.132
  172        0.011   0.119   0.000   0.131
  173        0.006   0.105   0.000   0.112
  174        0.007   0.110   0.000   0.116
  175        0.006   0.106   0.000   0.112
  176        0.007   0.112   0.000   0.118
  177        0.008   0.033   0.000   0.041
  178        0.008   0.033   0.000   0.042
  179        0.011   0.121   0.000   0.132
  180        0.011   0.119   0.000   0.131
  181        0.011   0.026   0.000   0.037
  182        0.011   0.026   0.000   0.037
  183        0.011   0.026   0.000   0.037
  184        0.011   0.026   0.000   0.037
  185        0.011   0.026   0.000   0.037
  186        0.011   0.026   0.000   0.037
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.026   0.000   0.037
  194        0.011   0.026   0.000   0.037
  195        0.011   0.026   0.000   0.037
  196        0.011   0.026   0.000   0.037
  197        0.011   0.026   0.000   0.037
  198        0.011   0.026   0.000   0.037
  199        0.011   0.026   0.000   0.037
  200        0.011   0.026   0.000   0.037
  201        0.011   0.026   0.000   0.037
  202        0.011   0.026   0.000   0.037
  203        0.011   0.026   0.000   0.037
  204        0.011   0.026   0.000   0.037
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.026   0.000   0.037
  212        0.011   0.026   0.000   0.037
  213        0.011   0.026   0.000   0.037
  214        0.011   0.026   0.000   0.037
  215        0.011   0.026   0.000   0.037
  216        0.011   0.026   0.000   0.037
--------------------------------------------------
tot          2.307  16.673 118.149 137.129

    CHARGE:  cpu time      0.1081: real time      0.1081
    FORLOC:  cpu time      0.0232: real time      0.0233
    FORNL :  cpu time      1.0016: real time      1.0027
    STRESS:  cpu time      7.2728: real time      7.2779
    FORCOR:  cpu time      1.1220: real time      1.1232
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3234.14205  3234.14205  3234.14205
  Ewald  -22766.93208-17887.92346-19265.26727    -0.24870     0.03878   990.57832
  Hartree  8357.09881 10607.59414 10207.28703    -0.19017    -0.04730   505.23018
  E(xc)   -6627.38469 -6629.48245 -6630.00382    -0.00041     0.00009     4.79408
  Local   -4533.12239-11642.07146 -9833.11566     0.43762     0.03455 -1589.58114
  n-local -2832.55775 -2793.32850 -2795.73416    -0.00072     0.00335   -11.38532
  augment  2444.31005  2427.51810  2418.71543    -0.00103    -0.00698    10.17545
  Kinetic 22713.75835 22681.97873 22661.11630    -0.00024    -0.02215    88.25969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.68764    -1.57284    -2.86010    -0.00365     0.00034    -1.92873
  in kB      -6.33245    -0.93191    -1.69462    -0.00216     0.00020    -1.14278
  external pressure =       -2.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2704.09
      direct lattice vectors                 reciprocal lattice vectors
    11.618455966  0.000023683  0.327645592     0.086133266 -0.000000149 -0.002244979
     0.000028789 15.926013965  0.000045516    -0.000000123  0.062790351 -0.000000180
     0.381176276  0.000042673 14.624616529    -0.001929704 -0.000000192  0.068428157

  length of vectors
    11.623074923 15.926013965 14.629583178     0.086162518  0.062790351  0.068455361


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.139E+02 0.330E+02 0.984E+01   0.125E+02 -.328E+02 -.997E+01   0.151E+01 -.191E+00 0.752E-01   -.230E-02 0.348E-02 -.303E-03
   -.150E+02 -.339E+02 0.102E+02   0.136E+02 0.336E+02 -.103E+02   0.154E+01 0.202E+00 0.751E-01   -.149E-02 -.175E-03 0.204E-03
   -.137E+02 0.333E+02 0.962E+01   0.123E+02 -.331E+02 -.978E+01   0.147E+01 -.188E+00 0.938E-01   -.192E-02 0.223E-02 -.218E-03
   -.156E+02 -.332E+02 0.110E+02   0.142E+02 0.329E+02 -.112E+02   0.155E+01 0.204E+00 0.631E-01   -.133E-02 0.117E-03 -.181E-02
   -.135E+02 0.334E+02 0.920E+01   0.121E+02 -.331E+02 -.932E+01   0.150E+01 -.194E+00 0.742E-01   -.182E-02 0.348E-02 -.672E-03
   -.152E+02 -.337E+02 0.105E+02   0.138E+02 0.335E+02 -.106E+02   0.152E+01 0.206E+00 0.914E-01   -.926E-03 -.152E-03 -.218E-03
   -.136E+02 0.378E+02 0.107E+02   0.122E+02 -.375E+02 -.109E+02   0.146E+01 -.192E+00 0.108E+00   -.168E-02 0.395E-02 -.834E-03
   -.133E+02 -.376E+02 0.977E+01   0.120E+02 0.373E+02 -.996E+01   0.145E+01 0.189E+00 0.126E+00   -.141E-02 -.324E-02 0.182E-03
   -.134E+02 0.375E+02 0.101E+02   0.121E+02 -.373E+02 -.104E+02   0.143E+01 -.199E+00 0.125E+00   -.175E-02 0.391E-02 -.367E-03
   -.137E+02 -.377E+02 0.107E+02   0.123E+02 0.375E+02 -.109E+02   0.147E+01 0.193E+00 0.107E+00   -.176E-02 -.420E-02 -.636E-03
   -.132E+02 0.376E+02 0.980E+01   0.119E+02 -.374E+02 -.999E+01   0.145E+01 -.188E+00 0.125E+00   -.159E-02 0.321E-02 0.554E-03
   -.135E+02 -.375E+02 0.101E+02   0.122E+02 0.372E+02 -.103E+02   0.144E+01 0.199E+00 0.123E+00   -.163E-02 -.391E-02 -.291E-03
   -.156E+02 0.331E+02 0.111E+02   0.142E+02 -.329E+02 -.112E+02   0.155E+01 -.204E+00 0.641E-01   -.147E-02 0.892E-05 -.176E-02
   -.134E+02 -.335E+02 0.923E+01   0.120E+02 0.333E+02 -.935E+01   0.150E+01 0.194E+00 0.756E-01   -.180E-02 -.369E-02 -.781E-03
   -.152E+02 0.338E+02 0.105E+02   0.138E+02 -.335E+02 -.107E+02   0.151E+01 -.205E+00 0.939E-01   -.887E-03 0.143E-03 0.634E-04
   -.139E+02 -.331E+02 0.981E+01   0.125E+02 0.329E+02 -.994E+01   0.151E+01 0.192E+00 0.758E-01   -.225E-02 -.342E-02 -.218E-03
   -.149E+02 0.339E+02 0.103E+02   0.135E+02 -.337E+02 -.104E+02   0.154E+01 -.202E+00 0.775E-01   -.142E-02 0.293E-03 -.501E-04
   -.137E+02 -.334E+02 0.954E+01   0.123E+02 0.332E+02 -.970E+01   0.148E+01 0.189E+00 0.933E-01   -.180E-02 -.231E-02 -.182E-03
   -.139E+02 0.331E+02 0.985E+01   0.125E+02 -.328E+02 -.998E+01   0.151E+01 -.191E+00 0.745E-01   -.227E-02 0.355E-02 -.275E-03
   -.150E+02 -.339E+02 0.102E+02   0.136E+02 0.336E+02 -.103E+02   0.154E+01 0.201E+00 0.750E-01   -.150E-02 -.103E-03 0.275E-03
   -.137E+02 0.333E+02 0.964E+01   0.124E+02 -.331E+02 -.980E+01   0.147E+01 -.190E+00 0.931E-01   -.189E-02 0.219E-02 -.235E-03
   -.156E+02 -.332E+02 0.110E+02   0.142E+02 0.329E+02 -.112E+02   0.155E+01 0.204E+00 0.626E-01   -.134E-02 0.146E-03 -.178E-02
   -.135E+02 0.334E+02 0.924E+01   0.121E+02 -.331E+02 -.936E+01   0.150E+01 -.194E+00 0.738E-01   -.163E-02 0.353E-02 -.663E-03
   -.152E+02 -.337E+02 0.105E+02   0.139E+02 0.335E+02 -.106E+02   0.151E+01 0.205E+00 0.923E-01   -.760E-03 -.969E-04 -.229E-03
   -.135E+02 0.377E+02 0.107E+02   0.122E+02 -.375E+02 -.109E+02   0.146E+01 -.191E+00 0.107E+00   -.174E-02 0.396E-02 -.910E-03
   -.133E+02 -.376E+02 0.977E+01   0.120E+02 0.374E+02 -.996E+01   0.145E+01 0.188E+00 0.126E+00   -.134E-02 -.323E-02 0.287E-03
   -.134E+02 0.376E+02 0.102E+02   0.122E+02 -.373E+02 -.104E+02   0.144E+01 -.199E+00 0.124E+00   -.157E-02 0.398E-02 -.302E-03
   -.136E+02 -.377E+02 0.107E+02   0.123E+02 0.374E+02 -.109E+02   0.146E+01 0.193E+00 0.107E+00   -.169E-02 -.416E-02 -.582E-03
   -.132E+02 0.376E+02 0.981E+01   0.119E+02 -.374E+02 -.100E+02   0.145E+01 -.189E+00 0.125E+00   -.143E-02 0.322E-02 0.669E-03
   -.135E+02 -.374E+02 0.101E+02   0.122E+02 0.372E+02 -.103E+02   0.144E+01 0.197E+00 0.124E+00   -.178E-02 -.384E-02 -.379E-03
   -.157E+02 0.332E+02 0.111E+02   0.143E+02 -.330E+02 -.112E+02   0.155E+01 -.205E+00 0.634E-01   -.127E-02 0.500E-04 -.179E-02
   -.134E+02 -.335E+02 0.920E+01   0.120E+02 0.333E+02 -.932E+01   0.150E+01 0.194E+00 0.762E-01   -.166E-02 -.369E-02 -.728E-03
   -.152E+02 0.337E+02 0.105E+02   0.138E+02 -.335E+02 -.107E+02   0.151E+01 -.205E+00 0.935E-01   -.812E-03 0.168E-03 0.122E-03
   -.139E+02 -.332E+02 0.983E+01   0.125E+02 0.329E+02 -.996E+01   0.151E+01 0.191E+00 0.751E-01   -.227E-02 -.345E-02 -.262E-03
   -.149E+02 0.339E+02 0.103E+02   0.135E+02 -.336E+02 -.104E+02   0.154E+01 -.202E+00 0.765E-01   -.152E-02 0.237E-03 -.628E-04
   -.137E+02 -.335E+02 0.954E+01   0.123E+02 0.332E+02 -.970E+01   0.148E+01 0.189E+00 0.934E-01   -.185E-02 -.233E-02 -.908E-04
   -.818E+02 0.175E+02 -.966E+02   0.108E+03 -.265E+02 0.106E+03   -.264E+02 0.896E+01 -.925E+01   -.372E-02 0.362E-02 0.908E-02
   0.864E+02 0.880E+02 0.669E+02   -.112E+03 -.909E+02 -.833E+02   0.253E+02 0.309E+01 0.164E+02   0.233E-02 -.100E-01 -.600E-03
   -.817E+02 -.185E+02 -.965E+02   0.108E+03 0.275E+02 0.106E+03   -.262E+02 -.892E+01 -.932E+01   -.319E-02 -.307E-02 0.973E-02
   0.856E+02 -.894E+02 0.666E+02   -.111E+03 0.923E+02 -.829E+02   0.252E+02 -.294E+01 0.163E+02   0.294E-02 0.814E-02 0.260E-05
   -.108E+03 -.262E+01 0.628E+02   0.122E+03 0.198E+02 -.783E+02   -.138E+02 -.171E+02 0.155E+02   0.445E-02 -.713E-02 -.508E-03
   -.108E+03 0.870E+00 0.634E+02   0.121E+03 -.179E+02 -.790E+02   -.139E+02 0.170E+02 0.157E+02   0.616E-02 0.944E-02 -.101E-02
   0.112E+03 -.509E+02 -.391E+02   -.125E+03 0.537E+02 0.630E+02   0.131E+02 -.285E+01 -.239E+02   -.776E-02 0.487E-02 -.558E-02
   0.113E+03 0.495E+02 -.398E+02   -.126E+03 -.521E+02 0.638E+02   0.130E+02 0.262E+01 -.239E+02   -.525E-02 -.301E-02 -.348E-02
   -.816E+02 0.178E+02 -.956E+02   0.108E+03 -.270E+02 0.105E+03   -.264E+02 0.903E+01 -.929E+01   -.350E-02 0.303E-02 0.421E-02
   0.858E+02 0.877E+02 0.668E+02   -.111E+03 -.906E+02 -.832E+02   0.253E+02 0.308E+01 0.164E+02   0.245E-02 -.540E-02 0.172E-04
   -.809E+02 -.184E+02 -.974E+02   0.107E+03 0.274E+02 0.107E+03   -.262E+02 -.888E+01 -.927E+01   -.319E-02 -.169E-02 0.670E-02
   0.855E+02 -.892E+02 0.669E+02   -.111E+03 0.921E+02 -.831E+02   0.254E+02 -.300E+01 0.162E+02   0.307E-02 0.745E-02 -.938E-03
   -.108E+03 -.279E+01 0.632E+02   0.122E+03 0.200E+02 -.788E+02   -.138E+02 -.171E+02 0.155E+02   0.370E-02 -.588E-02 -.232E-03
   -.108E+03 0.108E+01 0.632E+02   0.121E+03 -.182E+02 -.788E+02   -.139E+02 0.170E+02 0.156E+02   0.283E-02 0.556E-02 0.979E-03
   0.112E+03 -.507E+02 -.396E+02   -.125E+03 0.535E+02 0.636E+02   0.132E+02 -.281E+01 -.238E+02   -.424E-02 0.208E-02 -.281E-02
   0.112E+03 0.494E+02 -.389E+02   -.125E+03 -.520E+02 0.629E+02   0.131E+02 0.257E+01 -.239E+02   -.473E-02 -.201E-02 -.392E-02
   -.811E+02 0.176E+02 -.966E+02   0.107E+03 -.266E+02 0.106E+03   -.264E+02 0.894E+01 -.922E+01   -.391E-02 0.460E-02 0.809E-02
   0.864E+02 0.878E+02 0.664E+02   -.112E+03 -.907E+02 -.827E+02   0.253E+02 0.309E+01 0.164E+02   0.239E-02 -.935E-02 -.172E-02
   -.817E+02 -.183E+02 -.976E+02   0.108E+03 0.274E+02 0.107E+03   -.262E+02 -.899E+01 -.929E+01   -.301E-02 -.240E-02 0.403E-02
   0.850E+02 -.886E+02 0.665E+02   -.110E+03 0.915E+02 -.827E+02   0.253E+02 -.297E+01 0.163E+02   0.317E-02 0.131E-01 -.101E-02
   -.108E+03 -.322E+01 0.626E+02   0.122E+03 0.205E+02 -.780E+02   -.139E+02 -.172E+02 0.154E+02   0.663E-02 -.993E-02 -.914E-03
   -.107E+03 0.723E+00 0.628E+02   0.121E+03 -.178E+02 -.785E+02   -.138E+02 0.170E+02 0.157E+02   0.576E-02 0.885E-02 -.467E-03
   0.112E+03 -.509E+02 -.403E+02   -.125E+03 0.537E+02 0.644E+02   0.131E+02 -.287E+01 -.239E+02   -.732E-02 0.408E-02 -.519E-02
   0.112E+03 0.492E+02 -.396E+02   -.125E+03 -.518E+02 0.636E+02   0.131E+02 0.258E+01 -.239E+02   -.818E-02 -.479E-02 -.524E-02
   -.823E+02 0.195E+02 -.980E+02   0.109E+03 -.279E+02 0.107E+03   -.264E+02 0.826E+01 -.923E+01   -.410E-02 0.700E-02 0.141E-01
   0.854E+02 0.864E+02 0.671E+02   -.111E+03 -.890E+02 -.835E+02   0.250E+02 0.266E+01 0.164E+02   0.345E-02 -.177E-01 -.293E-02
   -.826E+02 -.192E+02 -.969E+02   0.109E+03 0.277E+02 0.106E+03   -.264E+02 -.829E+01 -.922E+01   -.367E-02 -.563E-02 0.741E-02
   0.853E+02 -.861E+02 0.665E+02   -.110E+03 0.886E+02 -.829E+02   0.250E+02 -.262E+01 0.164E+02   0.352E-02 0.204E-01 -.246E-02
   -.109E+03 -.517E+01 0.634E+02   0.123E+03 0.224E+02 -.789E+02   -.141E+02 -.172E+02 0.156E+02   0.130E-01 -.179E-01 -.295E-02
   -.109E+03 0.519E+01 0.638E+02   0.123E+03 -.223E+02 -.794E+02   -.141E+02 0.171E+02 0.156E+02   0.109E-01 0.157E-01 -.277E-02
   0.113E+03 -.469E+02 -.389E+02   -.125E+03 0.499E+02 0.630E+02   0.129E+02 -.301E+01 -.240E+02   -.122E-01 0.852E-02 -.839E-02
   0.112E+03 0.473E+02 -.396E+02   -.125E+03 -.502E+02 0.637E+02   0.128E+02 0.299E+01 -.240E+02   -.137E-01 -.954E-02 -.890E-02
   -.825E+02 0.193E+02 -.969E+02   0.109E+03 -.277E+02 0.106E+03   -.264E+02 0.828E+01 -.922E+01   -.394E-02 0.589E-02 0.807E-02
   0.851E+02 0.856E+02 0.668E+02   -.110E+03 -.882E+02 -.832E+02   0.250E+02 0.263E+01 0.164E+02   0.285E-02 -.135E-01 -.128E-03
   -.818E+02 -.191E+02 -.976E+02   0.108E+03 0.274E+02 0.107E+03   -.264E+02 -.815E+01 -.919E+01   -.444E-02 -.649E-02 0.160E-01
   0.854E+02 -.864E+02 0.671E+02   -.110E+03 0.889E+02 -.835E+02   0.250E+02 -.267E+01 0.164E+02   0.336E-02 0.196E-01 -.299E-02
   -.109E+03 -.516E+01 0.638E+02   0.123E+03 0.223E+02 -.794E+02   -.141E+02 -.171E+02 0.156E+02   0.111E-01 -.162E-01 -.290E-02
   -.109E+03 0.570E+01 0.632E+02   0.123E+03 -.229E+02 -.788E+02   -.141E+02 0.172E+02 0.156E+02   0.707E-02 0.128E-01 -.108E-02
   0.112E+03 -.471E+02 -.394E+02   -.125E+03 0.501E+02 0.634E+02   0.129E+02 -.308E+01 -.240E+02   -.809E-02 0.753E-02 -.570E-02
   0.113E+03 0.469E+02 -.388E+02   -.125E+03 -.499E+02 0.629E+02   0.129E+02 0.300E+01 -.240E+02   -.136E-01 -.942E-02 -.908E-02
   -.818E+02 0.192E+02 -.976E+02   0.108E+03 -.274E+02 0.107E+03   -.264E+02 0.815E+01 -.919E+01   -.440E-02 0.624E-02 0.167E-01
   0.853E+02 0.862E+02 0.665E+02   -.110E+03 -.887E+02 -.829E+02   0.250E+02 0.263E+01 0.164E+02   0.318E-02 -.208E-01 -.208E-02
   -.823E+02 -.195E+02 -.980E+02   0.109E+03 0.279E+02 0.107E+03   -.264E+02 -.826E+01 -.923E+01   -.411E-02 -.716E-02 0.161E-01
   0.851E+02 -.856E+02 0.668E+02   -.110E+03 0.882E+02 -.832E+02   0.250E+02 -.263E+01 0.164E+02   0.301E-02 0.126E-01 0.658E-04
   -.109E+03 -.560E+01 0.632E+02   0.123E+03 0.228E+02 -.788E+02   -.141E+02 -.172E+02 0.156E+02   0.674E-02 -.124E-01 -.971E-03
   -.109E+03 0.519E+01 0.634E+02   0.123E+03 -.224E+02 -.789E+02   -.141E+02 0.172E+02 0.156E+02   0.127E-01 0.178E-01 -.292E-02
   0.112E+03 -.472E+02 -.395E+02   -.125E+03 0.502E+02 0.636E+02   0.128E+02 -.300E+01 -.240E+02   -.140E-01 0.963E-02 -.888E-02
   0.112E+03 0.471E+02 -.394E+02   -.125E+03 -.502E+02 0.634E+02   0.129E+02 0.308E+01 -.240E+02   -.763E-02 -.719E-02 -.526E-02
   -.818E+02 0.183E+02 -.976E+02   0.108E+03 -.274E+02 0.107E+03   -.262E+02 0.899E+01 -.931E+01   -.302E-02 0.239E-02 0.339E-02
   0.855E+02 0.891E+02 0.669E+02   -.111E+03 -.920E+02 -.831E+02   0.254E+02 0.300E+01 0.162E+02   0.281E-02 -.710E-02 -.494E-03
   -.816E+02 -.178E+02 -.957E+02   0.108E+03 0.270E+02 0.105E+03   -.264E+02 -.901E+01 -.929E+01   -.360E-02 -.332E-02 0.541E-02
   0.865E+02 -.879E+02 0.664E+02   -.112E+03 0.908E+02 -.828E+02   0.253E+02 -.309E+01 0.164E+02   0.247E-02 0.108E-01 -.209E-02
   -.107E+03 -.674E+00 0.628E+02   0.121E+03 0.178E+02 -.785E+02   -.138E+02 -.170E+02 0.157E+02   0.596E-02 -.915E-02 -.659E-03
   -.108E+03 0.273E+01 0.632E+02   0.122E+03 -.199E+02 -.788E+02   -.138E+02 0.171E+02 0.155E+02   0.324E-02 0.574E-02 -.136E-03
   0.112E+03 -.494E+02 -.389E+02   -.125E+03 0.520E+02 0.628E+02   0.131E+02 -.258E+01 -.239E+02   -.427E-02 0.211E-02 -.371E-02
   0.112E+03 0.509E+02 -.403E+02   -.125E+03 -.537E+02 0.643E+02   0.131E+02 0.288E+01 -.239E+02   -.839E-02 -.464E-02 -.583E-02
   -.817E+02 0.185E+02 -.967E+02   0.108E+03 -.275E+02 0.106E+03   -.262E+02 0.891E+01 -.933E+01   -.327E-02 0.307E-02 0.102E-01
   0.850E+02 0.888E+02 0.665E+02   -.110E+03 -.916E+02 -.828E+02   0.253E+02 0.297E+01 0.163E+02   0.313E-02 -.136E-01 -.108E-02
   -.811E+02 -.176E+02 -.966E+02   0.108E+03 0.266E+02 0.106E+03   -.264E+02 -.892E+01 -.922E+01   -.389E-02 -.482E-02 0.968E-02
   0.864E+02 -.879E+02 0.668E+02   -.112E+03 0.908E+02 -.832E+02   0.253E+02 -.309E+01 0.164E+02   0.233E-02 0.830E-02 0.266E-04
   -.108E+03 -.857E+00 0.634E+02   0.121E+03 0.179E+02 -.790E+02   -.139E+02 -.170E+02 0.157E+02   0.523E-02 -.855E-02 -.623E-03
   -.108E+03 0.313E+01 0.627E+02   0.122E+03 -.204E+02 -.781E+02   -.139E+02 0.172E+02 0.154E+02   0.759E-02 0.110E-01 -.119E-02
   0.112E+03 -.493E+02 -.395E+02   -.125E+03 0.519E+02 0.635E+02   0.131E+02 -.258E+01 -.239E+02   -.859E-02 0.508E-02 -.539E-02
   0.112E+03 0.508E+02 -.392E+02   -.125E+03 -.537E+02 0.631E+02   0.131E+02 0.286E+01 -.239E+02   -.624E-02 -.425E-02 -.446E-02
   -.810E+02 0.183E+02 -.975E+02   0.107E+03 -.273E+02 0.107E+03   -.262E+02 0.886E+01 -.928E+01   -.336E-02 0.220E-02 0.783E-02
   0.855E+02 0.894E+02 0.666E+02   -.111E+03 -.922E+02 -.829E+02   0.252E+02 0.293E+01 0.163E+02   0.307E-02 -.925E-02 -.648E-03
   -.818E+02 -.175E+02 -.965E+02   0.108E+03 0.265E+02 0.106E+03   -.264E+02 -.894E+01 -.925E+01   -.350E-02 -.345E-02 0.688E-02
   0.858E+02 -.878E+02 0.668E+02   -.111E+03 0.907E+02 -.832E+02   0.253E+02 -.308E+01 0.164E+02   0.260E-02 0.697E-02 -.299E-03
   -.108E+03 -.103E+01 0.632E+02   0.121E+03 0.181E+02 -.788E+02   -.139E+02 -.170E+02 0.156E+02   0.373E-02 -.667E-02 0.746E-03
   -.108E+03 0.261E+01 0.627E+02   0.122E+03 -.198E+02 -.782E+02   -.138E+02 0.171E+02 0.155E+02   0.525E-02 0.788E-02 -.828E-03
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 -----------------------------------------------------------------------------------------------
   0.276E+02 0.483E-01 0.679E+02   -.680E-12 -.112E-11 -.893E-12   -.275E+02 -.381E-01 -.707E+02   -.138E+00 0.253E-03 0.668E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56369      3.52826      2.22028         0.032564      0.081415     -0.065474
      4.53411      1.77773      4.73858         0.074543     -0.057009     -0.053033
      1.68644      3.52660      7.09693         0.058021      0.067696     -0.071426
      4.66025      1.77719      9.61515         0.062819     -0.059849     -0.079329
      1.81732      3.52716     11.96752         0.043063      0.077356     -0.056610
      4.78514      1.77815     14.49183         0.089867     -0.050005     -0.082885
      1.56826      8.84491      2.22061         0.062098      0.092478     -0.078776
      4.53573      7.08098      4.74161         0.073917     -0.086929     -0.078974
      1.69312      8.84546      7.09801         0.079631      0.081869     -0.098759
      4.66344      7.08137      9.61493         0.063797     -0.094234     -0.080236
      1.82172      8.84501     11.97217         0.071603      0.088308     -0.084605
      4.78849      7.08066     14.49225         0.077066     -0.081599     -0.100137
      1.56508     14.14874      2.22121         0.061273      0.061063     -0.081683
      4.53114     12.39902      4.73717         0.042657     -0.079597     -0.055617
      1.68963     14.14795      7.09781         0.093101      0.050007     -0.082577
      4.65871     12.39787      9.61454         0.034954     -0.083809     -0.065862
      1.81978     14.14833     11.96927         0.078114      0.058775     -0.057522
      4.78183     12.39954     14.49119         0.053849     -0.071156     -0.074425
      7.37291      3.52822      2.38398         0.031022      0.081780     -0.063653
     10.34327      1.77763      4.90233         0.075296     -0.055312     -0.053083
      7.49569      3.52668      7.26081         0.058086      0.065877     -0.071563
     10.46958      1.77716      9.77899         0.061580     -0.057291     -0.079531
      7.62652      3.52712     12.13127         0.042330      0.079134     -0.055900
     10.59422      1.77812     14.65573         0.091886     -0.049505     -0.084393
      7.37750      8.84484      2.38443         0.060884      0.094057     -0.077684
     10.34496      7.08091      4.90536         0.072022     -0.083712     -0.078410
      7.50239      8.84542      7.26173         0.077627      0.081185     -0.097828
     10.47270      7.08128      9.77883         0.062900     -0.093417     -0.081747
      7.63102      8.84504     12.13593         0.069246      0.089027     -0.084028
     10.59763      7.08069     14.65620         0.077940     -0.083219     -0.101682
      7.37434     14.14880      2.38503         0.059753      0.058894     -0.082210
     10.34033     12.39893      4.90096         0.043172     -0.077410     -0.054143
      7.49885     14.14793      7.26156         0.092181      0.050501     -0.081457
     10.46802     12.39795      9.77829         0.034846     -0.084721     -0.065232
      7.62914     14.14827     12.13307         0.075957      0.061307     -0.057016
     10.59105     12.39946     14.65497         0.053269     -0.068704     -0.074020
      1.45947      3.75987      3.98883         0.020767     -0.104217     -0.172344
      1.63324      1.79226      1.78074        -0.098712      0.147898      0.041951
      4.29534      1.54995      1.63335         0.009466      0.126083     -0.133580
      4.60864      3.51261      4.29977        -0.078752     -0.075608      0.018949
     11.58153      0.59660      4.49326        -0.084092      0.085394     -0.005782
      2.80030      4.70805      1.80670        -0.115395     -0.077735      0.019815
      0.11588      4.17138      1.36530         0.073277     -0.017522      0.076840
      3.08345      1.14373      3.88476         0.033817      0.001337      0.116341
      1.58374      3.75596      8.86649         0.001274     -0.103859     -0.188393
      1.75998      1.78971      6.65383        -0.077839      0.164818      0.052895
      4.42356      1.54807      6.50386        -0.002751      0.121611     -0.106685
      4.73002      3.51335      9.17882        -0.065943     -0.087643      0.019113
     11.70669      0.59462      9.36784        -0.104760      0.103998     -0.000671
      2.92522      4.70609      6.68385        -0.126459     -0.076474      0.028456
      0.24022      4.17031      6.23978         0.077539     -0.016822      0.110300
      3.20968      1.14467      8.75893         0.062049      0.009543      0.091585
      1.71398      3.75915     13.73650        -0.018914     -0.096117     -0.163404
      1.89071      1.79028     11.52771        -0.101738      0.169156      0.039834
      4.55166      1.54961     11.38073         0.023159      0.116990     -0.114579
      4.85914      3.51506     14.04980        -0.036786     -0.109654      0.052718
     11.83619      0.59793     14.24507        -0.126251      0.085546      0.014972
      3.05445      4.70737     11.55307        -0.120971     -0.072338      0.026795
      0.36747      4.17182     11.11558         0.078264     -0.021306      0.111553
      3.33582      1.14377     13.63377         0.069713      0.006627      0.113376
      1.46446      9.09160      3.98344         0.018742     -0.144105     -0.111188
      1.64841      7.11101      1.78017        -0.103824      0.085606      0.022107
      4.30335      6.83544      1.63135         0.032738      0.149579     -0.131115
      4.61782      8.81458      4.29907        -0.093239     -0.085032      0.024721
     11.59071      5.90893      4.48918        -0.106068      0.024163      0.020650
      2.81178     10.01904      1.80422        -0.108207     -0.027989      0.023272
      0.11806      9.49000      1.36845         0.049941     -0.021234      0.075596
      3.08734      6.43635      3.88698         0.035585      0.012848      0.104353
      1.58945      9.09082      8.86183         0.029625     -0.147278     -0.133178
      1.77274      7.10946      6.65521        -0.073894      0.116409      0.044779
      4.43012      6.83218      6.50369         0.002405      0.143399     -0.090208
      4.74343      8.81518      9.17415        -0.102030     -0.085699      0.024379
     11.71625      5.90705      9.36229        -0.109136      0.025430      0.023537
      2.94100     10.01710      6.67992        -0.129593     -0.034137      0.044197
      0.24668      9.49216      6.24019         0.060906     -0.027723      0.104374
      3.21330      6.43637      8.76288         0.048773      0.020586      0.073805
      1.71598      9.09425     13.73403         0.006753     -0.143594     -0.090220
      1.90365      7.11147     11.52953        -0.091501      0.084077      0.023669
      4.55962      6.83491     11.37774         0.019955      0.148086     -0.109311
      4.86789      8.81652     14.04950        -0.073623     -0.113608      0.045089
     11.84520      5.90906     14.23758        -0.125781      0.030793      0.047105
      3.06756     10.01707     11.55573        -0.109244     -0.025729      0.024796
      0.37331      9.48983     11.11745         0.035945     -0.014165      0.103475
      3.34201      6.43396     13.63458         0.059411      0.027472      0.101946
      1.45636     14.37640      3.98662         0.023862     -0.117051     -0.113469
      1.63497     12.41268      1.78446        -0.066440      0.087395      0.018865
      4.29768     12.16956      1.63583         0.003347      0.103667     -0.184699
      4.60486     14.13552      4.29730        -0.106678     -0.164965      0.036323
     11.57746     11.21896      4.48681        -0.117489      0.070390      0.024271
      2.80224     15.33138      1.81006        -0.104829     -0.100849      0.000660
      0.11458     14.78132      1.36476         0.060132     -0.010059      0.088658
      3.08168     11.75405      3.88524         0.073950      0.020672      0.110065
      1.58127     14.37631      8.86354         0.012730     -0.127326     -0.126910
      1.76389     12.41133      6.65618        -0.038725      0.102901      0.047008
      4.42796     12.16662      6.50586        -0.016804      0.097887     -0.160090
      4.72857     14.13411      9.17484        -0.098895     -0.154271      0.042983
     11.70476     11.21816      9.36477        -0.116933      0.077373      0.019946
      2.93141     15.32796      6.68741        -0.119047     -0.084954      0.010846
      0.24106     14.78231      6.23934         0.061386     -0.004295      0.115649
      3.21096     11.75452      8.75942         0.077479      0.020226      0.082090
      1.70971     14.37812     13.73442        -0.003492     -0.123498     -0.104522
      1.89464     12.41347     11.52998        -0.077437      0.075609      0.019356
      4.55484     12.16567     11.38316         0.018763      0.104578     -0.174379
      4.85521     14.13614     14.04760        -0.075815     -0.160598      0.053758
     11.82945     11.22011     14.24156        -0.122893      0.071960      0.027507
      3.05849     15.32914     11.56017        -0.085807     -0.080779     -0.004365
      0.36949     14.78290     11.11514         0.035023     -0.002708      0.118438
      3.33550     11.75577     13.63423         0.075316      0.016464      0.106921
      7.26871      3.75989      4.15240         0.019704     -0.104604     -0.167871
      7.44258      1.79237      1.94466        -0.101473      0.145335      0.039513
     10.10445      1.54995      1.79716         0.011084      0.126038     -0.133358
     10.41794      3.51252      4.46368        -0.080404     -0.074595      0.017476
      5.77236      0.59661      4.32950        -0.085612      0.084909     -0.005560
      8.60930      4.70803      1.97062        -0.111952     -0.078125      0.017362
      5.92519      4.17136      1.52904         0.072487     -0.017843      0.078228
      8.89274      1.14377      4.04846         0.032316      0.000784      0.118349
      7.39288      3.75598      9.03040         0.002550     -0.104181     -0.189165
      7.56922      1.78968      6.81758        -0.077234      0.167558      0.053884
     10.23286      1.54803      6.66754        -0.003770      0.121224     -0.103767
     10.53929      3.51332      9.34250        -0.065314     -0.087313      0.019344
      5.89744      0.59460      9.20389        -0.105668      0.104876      0.000843
      8.73451      4.70614      6.84777        -0.126921     -0.076505      0.027703
      6.04939      4.17035      6.40371         0.078399     -0.017392      0.107591
      9.01895      1.14471      8.92285         0.061766      0.009152      0.088705
      7.52324      3.75915     13.90016        -0.019402     -0.096051     -0.161013
      7.69991      1.79041     11.69156        -0.102712      0.166457      0.038426
     10.36084      1.54973     11.54452         0.023363      0.116814     -0.114256
     10.66828      3.51502     14.21369        -0.034907     -0.107440      0.053254
      6.02701      0.59786     14.08129        -0.125783      0.086429      0.014667
      8.86353      4.70734     11.71692        -0.118964     -0.070993      0.025698
      6.17666      4.17184     11.27949         0.077781     -0.020919      0.111252
      9.14507      1.14383     13.79747         0.068677      0.006203      0.114192
      7.27365      9.09155      4.14732         0.018490     -0.143404     -0.112176
      7.45775      7.11098      1.94404        -0.105640      0.085734      0.021327
     10.11249      6.83544      1.79521         0.032789      0.148312     -0.130070
     10.42704      8.81443      4.46294        -0.092926     -0.082388      0.023600
      5.78161      5.90880      4.32523        -0.109597      0.028127      0.022917
      8.62102     10.01900      1.96803        -0.108465     -0.027078      0.023052
      5.92720      9.49000      1.53231         0.051320     -0.021717      0.074791
      8.89664      6.43642      4.05077         0.034139      0.011584      0.106361
      7.39862      9.09088      9.02547         0.031545     -0.148915     -0.131757
      7.58201      7.10951      6.81913        -0.075328      0.115447      0.042756
     10.23928      6.83217      6.66734         0.006164      0.144858     -0.089311
     10.55271      8.81516      9.33804        -0.101242     -0.085477      0.024736
      5.90683      5.90701      9.19851        -0.107730      0.025738      0.023040
      8.75002     10.01709      6.84385        -0.126101     -0.033617      0.042549
      6.05596      9.49209      6.40401         0.060024     -0.027297      0.105357
      9.02245      6.43635      8.92664         0.051550      0.021561      0.074828
      7.52520      9.09430     13.89782         0.006439     -0.143756     -0.090403
      7.71291      7.11154     11.69334        -0.091583      0.082992      0.023239
     10.36888      6.83493     11.54163         0.018147      0.146578     -0.108978
     10.67720      8.81646     14.21333        -0.074300     -0.112272      0.044533
      6.03593      5.90892     14.07377        -0.124932      0.033065      0.046162
      8.87673     10.01716     11.71953        -0.108320     -0.025063      0.024180
      6.18245      9.48986     11.28128         0.037656     -0.015168      0.101942
      9.15123      6.43397     13.79840         0.058871      0.027077      0.101929
      7.26545     14.37650      4.15035         0.026919     -0.118846     -0.112729
      7.44417     12.41277      1.94833        -0.066086      0.086093      0.017941
     10.10696     12.16957      1.79964         0.002302      0.103284     -0.184658
     10.41414     14.13562      4.46102        -0.105606     -0.167711      0.038213
      5.76801     11.21892      4.32305        -0.115038      0.072603      0.022884
      8.61138     15.33140      1.97402        -0.103044     -0.101572     -0.001733
      5.92383     14.78133      1.52863         0.059729     -0.009889      0.088132
      8.89079     11.75397      4.04900         0.075594      0.021042      0.110408
      7.39063     14.37626      9.02746         0.009453     -0.126212     -0.128191
      7.57311     12.41116      6.81994        -0.038399      0.105666      0.048414
     10.23716     12.16663      6.66984        -0.017157      0.096980     -0.163194
     10.53789     14.13399      9.33878        -0.101104     -0.150711      0.040539
      5.89570     11.21811      9.20081        -0.120289      0.077530      0.022259
      8.74070     15.32803      6.85114        -0.120329     -0.085079      0.012147
      6.05011     14.78240      6.40315         0.064570     -0.005883      0.116782
      9.02034     11.75459      8.92332         0.074621      0.019003      0.081496
      7.51889     14.37814     13.89819        -0.001921     -0.124201     -0.104317
      7.70398     12.41355     11.69389        -0.080069      0.074666      0.017250
     10.36399     12.16567     11.54677         0.021290      0.105624     -0.172100
     10.66437     14.13612     14.21144        -0.074645     -0.160400      0.053876
      6.02024     11.22013     14.07774        -0.123549      0.072189      0.028181
      8.86764     15.32922     11.72403        -0.084629     -0.080597     -0.005468
      6.17873     14.78289     11.27908         0.035129     -0.002644      0.116526
      9.14471     11.75580     13.79795         0.076230      0.016621      0.108026
     11.70996      4.36279      4.97417         0.056357     -0.009660      0.080322
      2.92669      0.94814      2.29424         0.074418      0.023589      0.030868
     11.83388      4.36156      9.84992         0.065978     -0.006326      0.086602
      3.05538      0.94731      7.16726         0.054142      0.006173      0.041953
     11.96382      4.36242     14.72354         0.057813     -0.011501      0.057562
      3.18451      0.94691     12.04244         0.039040      0.021892      0.054722
     11.70912      9.67629      4.97538         0.059021      0.016930      0.054238
      2.92985      6.25041      2.29534         0.075548     -0.011801      0.045605
     11.83421      9.67569      9.85341         0.076461      0.013406      0.045131
      3.05555      6.24967      7.17039         0.065046     -0.012190      0.035585
     11.95993      9.67651     14.72823         0.061211      0.014786      0.039829
      3.18598      6.24996     12.04203         0.057244     -0.020409      0.053872
     11.70757     14.97922      4.97590         0.044722     -0.028574      0.050810
      2.92941     11.56438      2.29200         0.066934      0.007339      0.084108
     11.83124     14.97804      9.85228         0.072618     -0.023395      0.032964
      3.05939     11.56383      7.16547         0.058082      0.005834      0.060914
     11.95969     14.97847     14.72528         0.055047      0.000848      0.042531
      3.18662     11.56326     12.04093         0.057713      0.007586      0.077569
      5.90079      4.36270      4.81039         0.055250     -0.007472      0.079062
      8.73587      0.94808      2.45804         0.075741      0.025709      0.031671
      6.02464      4.36156      9.68618         0.064464     -0.006399      0.086940
      8.86465      0.94741      7.33111         0.053980      0.003659      0.041735
      6.15463      4.36235     14.55972         0.059270     -0.011368      0.055018
      8.99370      0.94699     12.20617         0.039810      0.021682      0.055740
      5.89989      9.67640      4.81162         0.059115      0.012220      0.052156
      8.73903      6.25025      2.45925         0.076612     -0.007606      0.043436
      6.02500      9.67553      9.68952         0.075285      0.020162      0.047071
      8.86490      6.24981      7.33411         0.061522     -0.016522      0.040090
      6.15069      9.67649     14.56440         0.060892      0.015612      0.040688
      8.99515      6.24992     12.20588         0.059208     -0.018658      0.053580
      5.89833     14.97910      4.81202         0.039628     -0.024117      0.054024
      8.73862     11.56439      2.45572         0.067233      0.006705      0.085487
      6.02200     14.97805      9.68854         0.073696     -0.025298      0.030658
      8.86860     11.56373      7.32942         0.058371      0.010120      0.059006
      6.15051     14.97842     14.56149         0.054610      0.001777      0.042681
      8.99592     11.56337     12.20466         0.056732      0.004090      0.078905
 -----------------------------------------------------------------------------------
    total drift:                               -0.009721      0.010386     -2.686089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.45945209 eV

  energy  without entropy=    -2067.45945154  energy(sigma->0) =    -2067.45945181

 d Force = 0.3652749E-01[ 0.116E-01, 0.615E-01]  d Energy = 0.1221229E+00-0.856E-01
 d Force = 0.1443685E+03[ 0.144E+03, 0.144E+03]  d Ewald  = 0.2812266E+03-0.137E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8924: real time      2.8935


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.122123  1 .order   -0.112344   -0.161456   -0.063232
  (g-gl).g = 0.626E+00      g.g   = 0.402E+00  gl.gl    = 0.763E+00
 g(Force)  = 0.280E+00   g(Stress)= 0.123E+00 ortho     =-0.328E-01
 gamma     =   0.81972
 trial     =   0.43019
 opt step  =   0.58321  (harmonic =   0.70713) maximal distance =0.01051209
 next E    = -2067.471138   (d E  =  -0.13381)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0449: real time      0.1123
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23499.95 KBytes
  max/ min on nodes  :       5875.11       5874.86

    ORTHCH:  cpu time      0.7969: real time      0.7971
     LOOP+:  cpu time    160.5213: real time    160.8570


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1105: real time      1.1116
    SETDIJ:  cpu time      1.7437: real time      1.7443
     EDDAV:  cpu time     11.6589: real time     11.6679
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.3384: real time      0.3385
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.8553: real time     14.8660

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.5252653E-01  (-0.8846280E+00)
 number of electron    1296.0000078 magnetization     143.9999995
 augmentation part      230.1449818 magnetization     102.1306852

 Broyden mixing:
  rms(total) = 0.19698E+00    rms(broyden)= 0.19682E+00
  rms(prec ) = 0.20808E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29149.34732435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.82475890
  PAW double counting   =    190222.77852638  -191096.15378687
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =     -7948.47113370
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.51198432 eV

  energy without entropy =    -2067.51198377  energy(sigma->0) =    -2067.51198404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1194: real time      1.1361
    SETDIJ:  cpu time      1.7453: real time      1.7463
    EDDIAG:  cpu time      2.3989: real time      2.4015
  RMM-DIIS:  cpu time      8.5060: real time      8.5129
    ORTHCH:  cpu time      0.6096: real time      0.6111
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3407: real time      0.3408
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.7222: real time     14.7509

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) : 0.3025316E-01  (-0.2197124E-01)
 number of electron    1296.0000078 magnetization     143.9999996
 augmentation part      230.4920219 magnetization     102.0673851

 Broyden mixing:
  rms(total) = 0.15567E+00    rms(broyden)= 0.15565E+00
  rms(prec ) = 0.16023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4709
  0.4709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29113.85445749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.67832860
  PAW double counting   =    190281.36714491  -191153.56589953
  entropy T*S    EENTRO =        -0.00000052
  eigenvalues    EBANDS =     -7982.96382299
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48173116 eV

  energy without entropy =    -2067.48173064  energy(sigma->0) =    -2067.48173090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1265: real time      1.1389
    SETDIJ:  cpu time      1.7525: real time      1.7533
    EDDIAG:  cpu time      2.3984: real time      2.4003
  RMM-DIIS:  cpu time      8.7837: real time      8.7922
    ORTHCH:  cpu time      0.6079: real time      0.6086
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3416: real time      0.3416
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0131: real time     15.0374

 eigenvalue-minimisations  :  3781
 total energy-change (2. order) :-0.1984311E-02  (-0.6908704E-02)
 number of electron    1296.0000078 magnetization     143.9999997
 augmentation part      230.2781675 magnetization     102.1300167

 Broyden mixing:
  rms(total) = 0.12251E+00    rms(broyden)= 0.12248E+00
  rms(prec ) = 0.12612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  1.0348  0.3641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29106.40645183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.95848874
  PAW double counting   =    190311.79160143  -191184.96774405
  entropy T*S    EENTRO =        -0.00000046
  eigenvalues    EBANDS =     -7988.71658514
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48371547 eV

  energy without entropy =    -2067.48371501  energy(sigma->0) =    -2067.48371524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1203: real time      1.1371
    SETDIJ:  cpu time      1.7500: real time      1.7509
    EDDIAG:  cpu time      2.2959: real time      2.2975
  RMM-DIIS:  cpu time      9.0868: real time      9.0947
    ORTHCH:  cpu time      0.6101: real time      0.6107
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.4412: real time      0.4412
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.3082: real time     15.3361

 eigenvalue-minimisations  :  3956
 total energy-change (2. order) : 0.3412521E-02  (-0.2686462E-02)
 number of electron    1296.0000078 magnetization     143.9999998
 augmentation part      230.4940542 magnetization     102.1147470

 Broyden mixing:
  rms(total) = 0.46493E-01    rms(broyden)= 0.46469E-01
  rms(prec ) = 0.47415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  1.2836  0.7114  0.3222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29097.44323342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.93385996
  PAW double counting   =    190332.67850978  -191205.37495613
  entropy T*S    EENTRO =        -0.00000044
  eigenvalues    EBANDS =     -7998.13145854
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48030295 eV

  energy without entropy =    -2067.48030251  energy(sigma->0) =    -2067.48030273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1206: real time      1.1371
    SETDIJ:  cpu time      1.7521: real time      1.7526
    EDDIAG:  cpu time      2.2785: real time      2.2805
  RMM-DIIS:  cpu time      8.6887: real time      8.6965
    ORTHCH:  cpu time      0.5980: real time      0.5989
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3389: real time      0.3389
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7794: real time     14.8071

 eigenvalue-minimisations  :  3707
 total energy-change (2. order) : 0.5055248E-04  (-0.4125802E-03)
 number of electron    1296.0000078 magnetization     143.9999998
 augmentation part      230.4840107 magnetization     102.1217138

 Broyden mixing:
  rms(total) = 0.18904E-01    rms(broyden)= 0.18875E-01
  rms(prec ) = 0.19876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  1.1850  1.1280  0.3261  0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29098.38662490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.97301493
  PAW double counting   =    190338.66400479  -191211.55971386
  entropy T*S    EENTRO =        -0.00000045
  eigenvalues    EBANDS =     -7997.02790875
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48025239 eV

  energy without entropy =    -2067.48025194  energy(sigma->0) =    -2067.48025217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1213: real time      1.1360
    SETDIJ:  cpu time      1.7540: real time      1.7549
    EDDIAG:  cpu time      2.2908: real time      2.2926
  RMM-DIIS:  cpu time      8.2509: real time      8.2582
    ORTHCH:  cpu time      0.6001: real time      0.6001
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3445: real time      0.3452
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.3640: real time     14.3894

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1221649E-03  (-0.1090980E-03)
 number of electron    1296.0000078 magnetization     143.9999999
 augmentation part      230.4643481 magnetization     102.1383489

 Broyden mixing:
  rms(total) = 0.15739E-01    rms(broyden)= 0.15709E-01
  rms(prec ) = 0.16185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  1.3065  1.3065  0.3297  0.6169  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29100.26271135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.11807328
  PAW double counting   =    190339.65472592  -191212.87055042
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =     -7994.97664306
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48013023 eV

  energy without entropy =    -2067.48012976  energy(sigma->0) =    -2067.48013000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1376
    SETDIJ:  cpu time      1.7646: real time      1.7655
    EDDIAG:  cpu time      2.3098: real time      2.3114
  RMM-DIIS:  cpu time      7.4519: real time      7.4580
    ORTHCH:  cpu time      0.6028: real time      0.6041
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     13.2510: real time     13.2775

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.8886226E-04  (-0.4637552E-04)
 number of electron    1296.0000078 magnetization     143.9999999
 augmentation part      230.4643481 magnetization     102.1383489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3241.14053196
  Ewald energy   TEWEN  =    -60019.58559067
  -Hartree energ DENC   =    -29100.87984912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.17409343
  PAW double counting   =    190339.49927657  -191212.77533065
  entropy T*S    EENTRO =        -0.00000046
  eigenvalues    EBANDS =     -7994.35538471
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48021909 eV

  energy without entropy =    -2067.48021863  energy(sigma->0) =    -2067.48021886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7353       2 -54.7320       3 -54.7331       4 -54.7345       5 -54.7316
       6 -54.7291       7 -54.7357       8 -54.7323       9 -54.7329      10 -54.7353
      11 -54.7325      12 -54.7332      13 -54.7350      14 -54.7318      15 -54.7292
      16 -54.7355      17 -54.7315      18 -54.7332      19 -54.7356      20 -54.7320
      21 -54.7334      22 -54.7346      23 -54.7316      24 -54.7292      25 -54.7358
      26 -54.7326      27 -54.7330      28 -54.7354      29 -54.7327      30 -54.7330
      31 -54.7351      32 -54.7318      33 -54.7290      34 -54.7355      35 -54.7319
      36 -54.7332      37 -77.0886      38 -76.9503      39 -77.0967      40 -76.9530
      41 -77.3655      42 -77.3701      43 -76.9101      44 -76.9087      45 -77.0874
      46 -76.9430      47 -77.1002      48 -76.9523      49 -77.3631      50 -77.3638
      51 -76.9061      52 -76.9092      53 -77.0869      54 -76.9446      55 -77.1003
      56 -76.9440      57 -77.3553      58 -77.3642      59 -76.8999      60 -76.9027
      61 -77.1142      62 -76.9632      63 -77.1069      64 -76.9596      65 -77.3789
      66 -77.3801      67 -76.8992      68 -76.8980      69 -77.1067      70 -76.9517
      71 -77.1123      72 -76.9633      73 -77.3793      74 -77.3698      75 -76.8977
      76 -76.9002      77 -77.1134      78 -76.9598      79 -77.1138      80 -76.9526
      81 -77.3704      82 -77.3780      83 -76.8976      84 -76.8978      85 -77.1010
      86 -76.9531      87 -77.0883      88 -76.9462      89 -77.3657      90 -77.3629
      91 -76.9089      92 -76.9009      93 -77.0980      94 -76.9449      95 -77.0880
      96 -76.9497      97 -77.3701      98 -77.3565      99 -76.9041     100 -76.9094
     101 -77.1009     102 -76.9525     103 -77.0883     104 -76.9443     105 -77.3654
     106 -77.3646     107 -76.9081     108 -76.9061     109 -77.0891     110 -76.9512
     111 -77.0970     112 -76.9530     113 -77.3652     114 -77.3712     115 -76.9104
     116 -76.9091     117 -77.0874     118 -76.9428     119 -77.1005     120 -76.9526
     121 -77.3625     122 -77.3639     123 -76.9064     124 -76.9095     125 -77.0874
     126 -76.9455     127 -77.1005     128 -76.9440     129 -77.3554     130 -77.3648
     131 -76.9000     132 -76.9028     133 -77.1139     134 -76.9635     135 -77.1071
     136 -76.9602     137 -77.3775     138 -77.3801     139 -76.8987     140 -76.8988
     141 -77.1069     142 -76.9523     143 -77.1128     144 -76.9633     145 -77.3794
     146 -77.3708     147 -76.8981     148 -76.8992     149 -77.1134     150 -76.9603
     151 -77.1139     152 -76.9527     153 -77.3705     154 -77.3785     155 -76.8971
     156 -76.8976     157 -77.1015     158 -76.9534     159 -77.0882     160 -76.9453
     161 -77.3660     162 -77.3637     163 -76.9091     164 -76.9006     165 -77.0975
     166 -76.9445     167 -77.0874     168 -76.9503     169 -77.3691     170 -77.3558
     171 -76.9032     172 -76.9099     173 -77.1010     174 -76.9532     175 -77.0886
     176 -76.9442     177 -77.3652     178 -77.3649     179 -76.9081     180 -76.9061
     181 -89.9581     182 -89.9492     183 -89.9566     184 -89.9499     185 -89.9569
     186 -89.9493     187 -89.9542     188 -89.9529     189 -89.9533     190 -89.9557
     191 -89.9560     192 -89.9541     193 -89.9494     194 -89.9567     195 -89.9484
     196 -89.9564     197 -89.9504     198 -89.9583     199 -89.9584     200 -89.9491
     201 -89.9565     202 -89.9502     203 -89.9569     204 -89.9497     205 -89.9539
     206 -89.9533     207 -89.9533     208 -89.9556     209 -89.9563     210 -89.9545
     211 -89.9492     212 -89.9568     213 -89.9486     214 -89.9563     215 -89.9504
     216 -89.9582



 E-fermi :   1.0405     XC(G=0): -10.2707     alpha+bet : -9.2645

 Fermi energy:         1.0405397609

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7310      1.00000
      2     -19.5910      1.00000
      3     -19.5909      1.00000
      4     -19.5649      1.00000
      5     -19.5597      1.00000
      6     -19.4965      1.00000
      7     -19.4965      1.00000
      8     -19.4506      1.00000
      9     -19.4494      1.00000
     10     -19.4456      1.00000
     11     -19.4452      1.00000
     12     -19.4401      1.00000
     13     -19.4396      1.00000
     14     -19.4283      1.00000
     15     -19.4281      1.00000
     16     -19.4249      1.00000
     17     -19.4247      1.00000
     18     -19.3826      1.00000
     19     -19.3820      1.00000
     20     -19.3642      1.00000
     21     -19.3637      1.00000
     22     -19.3624      1.00000
     23     -19.3619      1.00000
     24     -19.3242      1.00000
     25     -19.3237      1.00000
     26     -19.3216      1.00000
     27     -19.3210      1.00000
     28     -19.2941      1.00000
     29     -19.2902      1.00000
     30     -19.2898      1.00000
     31     -19.2844      1.00000
     32     -19.2790      1.00000
     33     -19.2752      1.00000
     34     -19.2750      1.00000
     35     -19.2711      1.00000
     36     -19.2303      1.00000
     37     -18.4276      1.00000
     38     -18.4273      1.00000
     39     -18.4034      1.00000
     40     -18.4014      1.00000
     41     -18.3963      1.00000
     42     -18.3962      1.00000
     43     -18.3544      1.00000
     44     -18.3320      1.00000
     45     -18.3318      1.00000
     46     -18.3286      1.00000
     47     -18.3284      1.00000
     48     -18.3204      1.00000
     49     -18.3203      1.00000
     50     -18.3180      1.00000
     51     -18.3175      1.00000
     52     -18.3041      1.00000
     53     -18.3037      1.00000
     54     -18.3022      1.00000
     55     -18.3017      1.00000
     56     -18.2961      1.00000
     57     -18.2915      1.00000
     58     -18.2422      1.00000
     59     -18.2416      1.00000
     60     -18.2352      1.00000
     61     -18.2347      1.00000
     62     -18.2305      1.00000
     63     -18.2299      1.00000
     64     -18.2208      1.00000
     65     -18.2204      1.00000
     66     -18.2089      1.00000
     67     -18.2089      1.00000
     68     -18.1455      1.00000
     69     -18.1415      1.00000
     70     -18.1399      1.00000
     71     -18.1373      1.00000
     72     -18.1369      1.00000
     73     -18.1358      1.00000
     74     -18.1045      1.00000
     75     -18.0900      1.00000
     76     -18.0897      1.00000
     77     -18.0864      1.00000
     78     -18.0861      1.00000
     79     -18.0741      1.00000
     80     -18.0652      1.00000
     81     -18.0646      1.00000
     82     -18.0611      1.00000
     83     -18.0573      1.00000
     84     -18.0495      1.00000
     85     -18.0494      1.00000
     86     -18.0434      1.00000
     87     -18.0417      1.00000
     88     -18.0401      1.00000
     89     -18.0374      1.00000
     90     -18.0298      1.00000
     91     -18.0296      1.00000
     92     -18.0210      1.00000
     93     -18.0207      1.00000
     94     -18.0176      1.00000
     95     -18.0171      1.00000
     96     -18.0096      1.00000
     97     -18.0094      1.00000
     98     -18.0059      1.00000
     99     -18.0055      1.00000
    100     -18.0041      1.00000
    101     -18.0038      1.00000
    102     -18.0027      1.00000
    103     -18.0011      1.00000
    104     -17.9940      1.00000
    105     -17.9910      1.00000
    106     -17.9876      1.00000
    107     -17.9868      1.00000
    108     -17.9787      1.00000
    109     -17.9784      1.00000
    110     -17.9761      1.00000
    111     -17.9757      1.00000
    112     -17.9693      1.00000
    113     -17.9683      1.00000
    114     -17.9616      1.00000
    115     -17.9595      1.00000
    116     -17.9584      1.00000
    117     -17.9578      1.00000
    118     -17.9563      1.00000
    119     -17.9398      1.00000
    120     -17.9369      1.00000
    121     -17.9348      1.00000
    122     -17.9342      1.00000
    123     -17.9340      1.00000
    124     -17.9337      1.00000
    125     -17.9317      1.00000
    126     -17.9308      1.00000
    127     -17.9277      1.00000
    128     -17.9276      1.00000
    129     -17.9255      1.00000
    130     -17.9215      1.00000
    131     -17.9212      1.00000
    132     -17.9199      1.00000
    133     -17.9194      1.00000
    134     -17.8997      1.00000
    135     -17.8993      1.00000
    136     -17.8817      1.00000
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    728       1.2947      0.00000
    729       1.3058      0.00000
    730       1.3083      0.00000
    731       1.3345      0.00000
    732       1.3346      0.00000
    733       1.3379      0.00000
    734       1.3381      0.00000
    735       1.3464      0.00000
    736       1.3511      0.00000
    737       1.3515      0.00000
    738       1.3516      0.00000
    739       1.3728      0.00000
    740       1.3730      0.00000
    741       1.3937      0.00000
    742       1.3939      0.00000
    743       1.4067      0.00000
    744       1.4068      0.00000
    745       1.4311      0.00000
    746       1.4328      0.00000
    747       1.4435      0.00000
    748       1.4451      0.00000
    749       1.4715      0.00000
    750       1.4781      0.00000
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    752       1.5221      0.00000
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    754       1.5297      0.00000
    755       1.5421      0.00000
    756       1.5843      0.00000
    757       6.4502      0.00000
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    759       7.5375      0.00000
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    764       8.4438      0.00000
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    767       8.4636      0.00000
    768       8.6718      0.00000
    769       8.6721      0.00000
    770       8.8111      0.00000
    771       8.8113      0.00000
    772       8.8215      0.00000
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    774       8.9476      0.00000
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    789       9.8528      0.00000
    790       9.8531      0.00000
    791       9.8575      0.00000
    792      10.1120      0.00000
    793      10.1153      0.00000
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    795      10.1185      0.00000
    796      10.4760      0.00000
    797      10.5008      0.00000
    798      10.5011      0.00000
    799      10.5079      0.00000
    800      10.5082      0.00000
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    821      10.8180      0.00000
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    827      10.9167      0.00000
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    829      10.9637      0.00000
    830      10.9639      0.00000
    831      10.9666      0.00000
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    886      12.0240      0.00000
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    893      12.2399      0.00000
    894      12.2460      0.00000
    895      12.2497      0.00000
    896      12.2724      0.00000
 Fermi energy:         1.0405397609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5253      1.00000
      2     -19.3841      1.00000
      3     -19.3820      1.00000
      4     -19.3575      1.00000
      5     -19.3525      1.00000
      6     -19.2852      1.00000
      7     -19.2851      1.00000
      8     -19.2403      1.00000
      9     -19.2391      1.00000
     10     -19.2361      1.00000
     11     -19.2342      1.00000
     12     -19.2324      1.00000
     13     -19.2319      1.00000
     14     -19.2112      1.00000
     15     -19.2111      1.00000
     16     -19.2086      1.00000
     17     -19.2084      1.00000
     18     -19.1704      1.00000
     19     -19.1699      1.00000
     20     -19.1507      1.00000
     21     -19.1502      1.00000
     22     -19.1497      1.00000
     23     -19.1493      1.00000
     24     -19.1060      1.00000
     25     -19.1058      1.00000
     26     -19.1054      1.00000
     27     -19.1052      1.00000
     28     -19.0799      1.00000
     29     -19.0757      1.00000
     30     -19.0550      1.00000
     31     -19.0538      1.00000
     32     -19.0530      1.00000
     33     -19.0516      1.00000
     34     -19.0500      1.00000
     35     -19.0489      1.00000
     36     -19.0073      1.00000
     37     -18.2885      1.00000
     38     -18.2876      1.00000
     39     -18.2363      1.00000
     40     -18.2356      1.00000
     41     -18.2307      1.00000
     42     -18.2300      1.00000
     43     -18.1779      1.00000
     44     -18.1548      1.00000
     45     -18.1546      1.00000
     46     -18.1502      1.00000
     47     -18.1501      1.00000
     48     -18.1345      1.00000
     49     -18.1343      1.00000
     50     -18.1314      1.00000
     51     -18.1311      1.00000
     52     -18.1233      1.00000
     53     -18.1231      1.00000
     54     -18.1209      1.00000
     55     -18.1204      1.00000
     56     -18.1014      1.00000
     57     -18.0973      1.00000
     58     -18.0385      1.00000
     59     -18.0374      1.00000
     60     -18.0373      1.00000
     61     -18.0365      1.00000
     62     -18.0340      1.00000
     63     -18.0327      1.00000
     64     -18.0309      1.00000
     65     -18.0305      1.00000
     66     -18.0210      1.00000
     67     -18.0207      1.00000
     68     -17.9664      1.00000
     69     -17.9623      1.00000
     70     -17.9421      1.00000
     71     -17.9407      1.00000
     72     -17.9346      1.00000
     73     -17.8855      1.00000
     74     -17.8852      1.00000
     75     -17.8272      1.00000
     76     -17.8269      1.00000
     77     -17.8213      1.00000
     78     -17.8210      1.00000
     79     -17.8147      1.00000
     80     -17.8060      1.00000
     81     -17.8011      1.00000
     82     -17.7997      1.00000
     83     -17.7952      1.00000
     84     -17.7833      1.00000
     85     -17.7799      1.00000
     86     -17.7798      1.00000
     87     -17.7760      1.00000
     88     -17.7733      1.00000
     89     -17.7731      1.00000
     90     -17.7597      1.00000
     91     -17.7594      1.00000
     92     -17.7415      1.00000
     93     -17.7411      1.00000
     94     -17.7379      1.00000
     95     -17.7374      1.00000
     96     -17.7350      1.00000
     97     -17.7347      1.00000
     98     -17.7319      1.00000
     99     -17.7316      1.00000
    100     -17.7248      1.00000
    101     -17.7240      1.00000
    102     -17.7160      1.00000
    103     -17.7154      1.00000
    104     -17.7052      1.00000
    105     -17.7042      1.00000
    106     -17.6963      1.00000
    107     -17.6942      1.00000
    108     -17.6910      1.00000
    109     -17.6906      1.00000
    110     -17.6869      1.00000
    111     -17.6865      1.00000
    112     -17.6787      1.00000
    113     -17.6680      1.00000
    114     -17.6665      1.00000
    115     -17.6634      1.00000
    116     -17.6627      1.00000
    117     -17.6622      1.00000
    118     -17.6619      1.00000
    119     -17.6470      1.00000
    120     -17.6462      1.00000
    121     -17.6459      1.00000
    122     -17.6354      1.00000
    123     -17.6310      1.00000
    124     -17.6310      1.00000
    125     -17.6290      1.00000
    126     -17.6254      1.00000
    127     -17.6224      1.00000
    128     -17.6216      1.00000
    129     -17.6202      1.00000
    130     -17.6163      1.00000
    131     -17.6160      1.00000
    132     -17.6146      1.00000
    133     -17.6142      1.00000
    134     -17.5911      1.00000
    135     -17.5906      1.00000
    136     -17.5717      1.00000
    137     -17.5717      1.00000
    138     -17.5697      1.00000
    139     -17.5697      1.00000
    140     -17.5641      1.00000
    141     -17.5640      1.00000
    142     -17.5514      1.00000
    143     -17.5476      1.00000
    144     -17.5131      1.00000
    145      -6.3174      1.00000
    146      -6.3141      1.00000
    147      -6.2881      1.00000
    148      -6.1893      1.00000
    149      -6.1887      1.00000
    150      -6.1882      1.00000
    151      -6.1858      1.00000
    152      -6.1784      1.00000
    153      -6.1767      1.00000
    154      -6.1740      1.00000
    155      -6.1709      1.00000
    156      -6.1521      1.00000
    157      -6.1515      1.00000
    158      -6.1259      1.00000
    159      -6.1195      1.00000
    160      -6.1140      1.00000
    161      -6.1140      1.00000
    162      -6.1125      1.00000
    163      -6.1113      1.00000
    164      -6.0923      1.00000
    165      -6.0922      1.00000
    166      -6.0850      1.00000
    167      -6.0808      1.00000
    168      -6.0802      1.00000
    169      -6.0701      1.00000
    170      -6.0696      1.00000
    171      -6.0670      1.00000
    172      -6.0664      1.00000
    173      -6.0582      1.00000
    174      -6.0578      1.00000
    175      -6.0408      1.00000
    176      -6.0406      1.00000
    177      -5.9945      1.00000
    178      -5.9944      1.00000
    179      -5.9854      1.00000
    180      -5.9852      1.00000
    181      -4.8888      1.00000
    182      -4.8102      1.00000
    183      -4.8086      1.00000
    184      -4.7216      1.00000
    185      -4.7215      1.00000
    186      -4.7106      1.00000
    187      -4.7069      1.00000
    188      -4.7063      1.00000
    189      -4.7021      1.00000
    190      -4.6905      1.00000
    191      -4.6903      1.00000
    192      -4.6856      1.00000
    193      -4.6854      1.00000
    194      -4.6788      1.00000
    195      -4.6786      1.00000
    196      -4.6754      1.00000
    197      -4.6750      1.00000
    198      -4.6389      1.00000
    199      -4.6365      1.00000
    200      -4.6247      1.00000
    201      -4.6244      1.00000
    202      -4.6155      1.00000
    203      -4.6142      1.00000
    204      -4.6094      1.00000
    205      -4.6084      1.00000
    206      -4.6038      1.00000
    207      -4.6036      1.00000
    208      -4.5972      1.00000
    209      -4.5967      1.00000
    210      -4.5886      1.00000
    211      -4.5877      1.00000
    212      -4.5401      1.00000
    213      -4.5397      1.00000
    214      -4.5389      1.00000
    215      -4.5367      1.00000
    216      -4.5340      1.00000
    217      -4.4551      1.00000
    218      -4.4540      1.00000
    219      -4.4098      1.00000
    220      -4.4094      1.00000
    221      -4.4065      1.00000
    222      -4.4062      1.00000
    223      -4.3874      1.00000
    224      -4.3868      1.00000
    225      -4.3860      1.00000
    226      -4.3840      1.00000
    227      -4.3392      1.00000
    228      -4.3381      1.00000
    229      -4.3345      1.00000
    230      -4.3342      1.00000
    231      -4.3335      1.00000
    232      -4.3334      1.00000
    233      -4.3316      1.00000
    234      -4.3313      1.00000
    235      -4.3286      1.00000
    236      -4.3284      1.00000
    237      -4.3283      1.00000
    238      -4.3270      1.00000
    239      -4.3268      1.00000
    240      -4.3242      1.00000
    241      -4.3209      1.00000
    242      -4.3207      1.00000
    243      -4.3173      1.00000
    244      -4.3170      1.00000
    245      -4.2601      1.00000
    246      -4.2588      1.00000
    247      -4.2425      1.00000
    248      -4.2401      1.00000
    249      -4.2271      1.00000
    250      -4.2028      1.00000
    251      -4.2027      1.00000
    252      -4.1909      1.00000
    253      -4.1276      1.00000
    254      -4.1236      1.00000
    255      -4.0907      1.00000
    256      -4.0903      1.00000
    257      -4.0757      1.00000
    258      -4.0716      1.00000
    259      -4.0682      1.00000
    260      -4.0678      1.00000
    261      -4.0664      1.00000
    262      -4.0658      1.00000
    263      -4.0586      1.00000
    264      -4.0585      1.00000
    265      -4.0572      1.00000
    266      -4.0557      1.00000
    267      -4.0543      1.00000
    268      -4.0225      1.00000
    269      -4.0225      1.00000
    270      -4.0115      1.00000
    271      -4.0114      1.00000
    272      -3.9825      1.00000
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    274      -3.9790      1.00000
    275      -3.9788      1.00000
    276      -3.9691      1.00000
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    278      -3.9260      1.00000
    279      -3.9236      1.00000
    280      -3.9211      1.00000
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    282      -3.8991      1.00000
    283      -3.8986      1.00000
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    286      -3.8850      1.00000
    287      -3.7332      1.00000
    288      -3.7327      1.00000
    289      -3.2513      1.00000
    290      -3.2502      1.00000
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    292      -3.2485      1.00000
    293      -3.2143      1.00000
    294      -3.2136      1.00000
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    296      -3.2107      1.00000
    297      -3.0929      1.00000
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    300      -3.0849      1.00000
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    571      -0.0992      1.00000
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    573      -0.0970      1.00000
    574      -0.0968      1.00000
    575       0.0180      1.00000
    576       0.0183      1.00000
    577       2.6502      0.00000
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    579       2.6521      0.00000
    580       2.6522      0.00000
    581       2.6636      0.00000
    582       2.6646      0.00000
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    585       2.6822      0.00000
    586       2.6823      0.00000
    587       2.6953      0.00000
    588       2.6971      0.00000
    589       2.6978      0.00000
    590       2.7011      0.00000
    591       2.7011      0.00000
    592       2.7029      0.00000
    593       2.7048      0.00000
    594       2.7056      0.00000
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    596       2.7104      0.00000
    597       2.7228      0.00000
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    599       2.7246      0.00000
    600       2.7247      0.00000
    601       2.7361      0.00000
    602       2.7362      0.00000
    603       2.7380      0.00000
    604       2.7402      0.00000
    605       2.7403      0.00000
    606       2.7427      0.00000
    607       2.7428      0.00000
    608       2.7563      0.00000
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    610       2.7591      0.00000
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    612       2.7604      0.00000
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    614       2.7686      0.00000
    615       2.7688      0.00000
    616       2.7695      0.00000
    617       2.7704      0.00000
    618       2.7704      0.00000
    619       2.8271      0.00000
    620       2.8282      0.00000
    621       2.8282      0.00000
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    623       2.8596      0.00000
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    625       2.8973      0.00000
    626       2.8979      0.00000
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    628       2.8996      0.00000
    629       2.9058      0.00000
    630       2.9064      0.00000
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    632       2.9527      0.00000
    633       2.9546      0.00000
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    638       2.9815      0.00000
    639       2.9816      0.00000
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    641       2.9830      0.00000
    642       2.9858      0.00000
    643       2.9859      0.00000
    644       3.0292      0.00000
    645       3.0503      0.00000
    646       3.0509      0.00000
    647       3.0672      0.00000
    648       3.0674      0.00000
    649       3.2577      0.00000
    650       3.2589      0.00000
    651       3.2615      0.00000
    652       3.3266      0.00000
    653       3.3274      0.00000
    654       3.3613      0.00000
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    660       3.3770      0.00000
    661       3.3771      0.00000
    662       3.3832      0.00000
    663       3.3832      0.00000
    664       3.3942      0.00000
    665       3.3958      0.00000
    666       3.3974      0.00000
    667       3.3983      0.00000
    668       3.3997      0.00000
    669       3.4012      0.00000
    670       3.4012      0.00000
    671       3.4013      0.00000
    672       3.4013      0.00000
    673       3.4025      0.00000
    674       3.4049      0.00000
    675       3.4049      0.00000
    676       3.4121      0.00000
    677       3.4235      0.00000
    678       3.4235      0.00000
    679       3.4577      0.00000
    680       3.4578      0.00000
    681       3.4592      0.00000
    682       3.4594      0.00000
    683       3.4662      0.00000
    684       3.4675      0.00000
    685       3.4676      0.00000
    686       3.4696      0.00000
    687       3.4820      0.00000
    688       3.4857      0.00000
    689       3.4858      0.00000
    690       3.4902      0.00000
    691       3.4902      0.00000
    692       3.5114      0.00000
    693       3.5178      0.00000
    694       3.5353      0.00000
    695       3.5354      0.00000
    696       3.5389      0.00000
    697       3.5395      0.00000
    698       3.5396      0.00000
    699       3.5418      0.00000
    700       3.5419      0.00000
    701       3.5526      0.00000
    702       3.5579      0.00000
    703       3.5647      0.00000
    704       3.5679      0.00000
    705       3.5855      0.00000
    706       3.5873      0.00000
    707       3.5886      0.00000
    708       3.5898      0.00000
    709       3.6025      0.00000
    710       3.6025      0.00000
    711       3.6081      0.00000
    712       3.6082      0.00000
    713       3.6243      0.00000
    714       3.6243      0.00000
    715       3.6255      0.00000
    716       3.6255      0.00000
    717       3.6339      0.00000
    718       3.6363      0.00000
    719       3.6423      0.00000
    720       3.6444      0.00000
    721       3.6454      0.00000
    722       3.6474      0.00000
    723       3.6605      0.00000
    724       3.6606      0.00000
    725       3.6819      0.00000
    726       3.6820      0.00000
    727       3.6885      0.00000
    728       3.6886      0.00000
    729       3.6992      0.00000
    730       3.7035      0.00000
    731       3.7082      0.00000
    732       3.7100      0.00000
    733       3.7126      0.00000
    734       3.7150      0.00000
    735       3.7388      0.00000
    736       3.7388      0.00000
    737       3.7529      0.00000
    738       3.7530      0.00000
    739       3.7592      0.00000
    740       3.7593      0.00000
    741       3.7719      0.00000
    742       3.7750      0.00000
    743       3.7755      0.00000
    744       3.7781      0.00000
    745       3.7819      0.00000
    746       3.8008      0.00000
    747       3.8009      0.00000
    748       3.8235      0.00000
    749       3.8264      0.00000
    750       3.8312      0.00000
    751       3.8375      0.00000
    752       3.8592      0.00000
    753       3.8593      0.00000
    754       3.8907      0.00000
    755       3.8934      0.00000
    756       3.9449      0.00000
    757       6.8809      0.00000
    758       7.9568      0.00000
    759       7.9708      0.00000
    760       8.0470      0.00000
    761       8.0510      0.00000
    762       8.5868      0.00000
    763       8.5870      0.00000
    764       8.8772      0.00000
    765       8.8819      0.00000
    766       8.8913      0.00000
    767       8.8966      0.00000
    768       9.1341      0.00000
    769       9.1343      0.00000
    770       9.2562      0.00000
    771       9.2564      0.00000
    772       9.2671      0.00000
    773       9.2673      0.00000
    774       9.3757      0.00000
    775       9.3760      0.00000
    776       9.6543      0.00000
    777       9.6545      0.00000
    778       9.6596      0.00000
    779       9.6599      0.00000
    780       9.8426      0.00000
    781       9.8429      0.00000
    782       9.8546      0.00000
    783       9.8550      0.00000
    784      10.0190      0.00000
    785      10.0271      0.00000
    786      10.0710      0.00000
    787      10.0752      0.00000
    788      10.2560      0.00000
    789      10.2607      0.00000
    790      10.2619      0.00000
    791      10.2658      0.00000
    792      10.5834      0.00000
    793      10.5850      0.00000
    794      10.5869      0.00000
    795      10.5886      0.00000
    796      10.9252      0.00000
    797      10.9291      0.00000
    798      10.9293      0.00000
    799      10.9312      0.00000
    800      10.9314      0.00000
    801      10.9320      0.00000
    802      10.9362      0.00000
    803      11.0028      0.00000
    804      11.0054      0.00000
    805      11.0057      0.00000
    806      11.0091      0.00000
    807      11.0602      0.00000
    808      11.0607      0.00000
    809      11.0657      0.00000
    810      11.0658      0.00000
    811      11.0994      0.00000
    812      11.1033      0.00000
    813      11.1037      0.00000
    814      11.1085      0.00000
    815      11.1088      0.00000
    816      11.1110      0.00000
    817      11.2083      0.00000
    818      11.2110      0.00000
    819      11.2141      0.00000
    820      11.2155      0.00000
    821      11.2325      0.00000
    822      11.2346      0.00000
    823      11.2696      0.00000
    824      11.2698      0.00000
    825      11.2763      0.00000
    826      11.2765      0.00000
    827      11.2778      0.00000
    828      11.2782      0.00000
    829      11.2866      0.00000
    830      11.2893      0.00000
    831      11.2922      0.00000
    832      11.2953      0.00000
    833      11.3736      0.00000
    834      11.4085      0.00000
    835      11.4086      0.00000
    836      11.4355      0.00000
    837      11.5057      0.00000
    838      11.5062      0.00000
    839      11.5078      0.00000
    840      11.5084      0.00000
    841      11.5551      0.00000
    842      11.5554      0.00000
    843      11.5584      0.00000
    844      11.5585      0.00000
    845      11.5910      0.00000
    846      11.5937      0.00000
    847      11.6020      0.00000
    848      11.6038      0.00000
    849      11.6076      0.00000
    850      11.6096      0.00000
    851      11.6564      0.00000
    852      11.6568      0.00000
    853      11.6584      0.00000
    854      11.6657      0.00000
    855      11.6813      0.00000
    856      11.6818      0.00000
    857      11.7187      0.00000
    858      11.7190      0.00000
    859      11.7431      0.00000
    860      11.7432      0.00000
    861      11.7474      0.00000
    862      11.7481      0.00000
    863      11.7564      0.00000
    864      11.7567      0.00000
    865      11.8152      0.00000
    866      11.8222      0.00000
    867      11.8235      0.00000
    868      11.8268      0.00000
    869      11.8295      0.00000
    870      11.8852      0.00000
    871      11.8877      0.00000
    872      11.9418      0.00000
    873      11.9448      0.00000
    874      11.9888      0.00000
    875      11.9894      0.00000
    876      12.0617      0.00000
    877      12.0694      0.00000
    878      12.1600      0.00000
    879      12.1602      0.00000
    880      12.1650      0.00000
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    882      12.2274      0.00000
    883      12.2283      0.00000
    884      12.2295      0.00000
    885      12.3754      0.00000
    886      12.3754      0.00000
    887      12.4440      0.00000
    888      12.5052      0.00000
    889      12.5055      0.00000
    890      12.5619      0.00000
    891      12.5823      0.00000
    892      12.5887      0.00000
    893      12.5948      0.00000
    894      12.6029      0.00000
    895      12.6123      0.00000
    896      12.6330      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.658  -0.067  -0.087  -0.050  -0.111 -11.049  -0.064  -0.083
 -0.067 -10.934   0.083  -0.138  -0.010  -0.064 -11.316   0.081
 -0.087   0.083 -10.572   0.048   0.108  -0.083   0.081 -10.966
 -0.050  -0.138   0.048 -10.781   0.061  -0.048  -0.134   0.047
 -0.111  -0.010   0.108   0.061 -10.744  -0.108  -0.010   0.105
-11.049  -0.064  -0.083  -0.048  -0.108 -11.403  -0.062  -0.080
 -0.064 -11.316   0.081  -0.134  -0.010  -0.062 -11.661   0.078
 -0.083   0.081 -10.966   0.047   0.105  -0.080   0.078 -11.322
 -0.048  -0.134   0.047 -11.169   0.059  -0.047  -0.130   0.045
 -0.108  -0.010   0.105   0.059 -11.132  -0.104  -0.011   0.102
 -0.001   0.004   0.003   0.006   0.002  -0.002   0.004   0.003
 -0.003   0.008   0.006   0.011   0.004  -0.004   0.008   0.005
  0.024  -0.021   0.011   0.010   0.039   0.025  -0.021   0.011
  0.010   0.017   0.051  -0.007  -0.003   0.009   0.017   0.051
  0.038   0.010  -0.013  -0.028  -0.008   0.038   0.009  -0.014
  0.028  -0.029   0.014   0.014   0.051   0.028  -0.029   0.014
  0.014   0.021   0.064  -0.009  -0.004   0.013   0.021   0.064
  0.048   0.014  -0.014  -0.037  -0.013   0.048   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.065   0.252   0.120   0.060  -8.200   0.063   0.244
  0.065  -7.539  -0.066  -0.014   0.003   0.063  -8.040  -0.064
  0.252  -0.066  -7.856  -0.002  -0.161   0.244  -0.064  -8.347
  0.120  -0.014  -0.002  -7.592  -0.096   0.117  -0.014  -0.002
  0.060   0.003  -0.161  -0.096  -7.610   0.058   0.003  -0.156
 -8.200   0.063   0.244   0.117   0.058  -8.654   0.061   0.236
  0.063  -8.040  -0.064  -0.014   0.003   0.061  -8.499  -0.062
  0.244  -0.064  -8.347  -0.002  -0.156   0.236  -0.062  -8.797
  0.117  -0.014  -0.002  -8.092  -0.093   0.113  -0.013  -0.002
  0.058   0.003  -0.156  -0.093  -8.109   0.056   0.003  -0.151
  0.063  -0.016   0.010   0.012  -0.044   0.063  -0.016   0.010
  0.122  -0.031   0.019   0.023  -0.087   0.122  -0.031   0.019
 -0.010   0.032  -0.015  -0.008  -0.045  -0.008   0.030  -0.014
 -0.008  -0.006  -0.035   0.029   0.003  -0.008  -0.005  -0.031
 -0.026  -0.008   0.008   0.038   0.026  -0.023  -0.008   0.006
 -0.017   0.042  -0.020  -0.010  -0.060  -0.015   0.039  -0.018
 -0.010  -0.007  -0.047   0.037   0.003  -0.009  -0.006  -0.043
 -0.033  -0.010   0.013   0.049   0.032  -0.030  -0.009   0.011
 total augmentation occupancy for first ion, spin component:           1
 10.321   0.120   2.429  -1.526   1.853  -8.763   0.037  -1.653   1.853  -1.392  -0.580   0.098  -0.673  -0.204  -0.991   0.101
  0.120  10.689   0.026  -0.247  -2.562   0.036  -8.460  -0.256   0.300   2.593  -0.069  -0.009   0.790  -0.393  -0.090  -0.112
  2.429   0.026   9.128  -1.766  -1.602  -1.651  -0.255  -8.100   1.496   1.026   0.039  -0.040  -0.123  -1.260  -0.049   0.023
 -1.526  -0.247  -1.766  10.163   0.613   1.851   0.296   1.495  -8.057  -0.822  -0.320   0.030   0.010   0.456   0.760  -0.005
  1.853  -2.562  -1.602   0.613  10.982  -1.393   2.592   1.033  -0.821  -9.141   0.550  -0.039  -1.103   0.182   0.205   0.165
 -8.763   0.036  -1.651   1.851  -1.393   8.454  -0.190   0.963  -2.179   1.018   0.607  -0.115   0.698   0.183   1.099  -0.104
  0.037  -8.460  -0.255   0.296   2.592  -0.190   7.537   0.475  -0.362  -2.650   0.079   0.002  -0.829   0.426   0.092   0.129
 -1.653  -0.256  -8.100   1.495   1.033   0.963   0.475   8.257  -1.300  -0.503  -0.050   0.039   0.144   1.378  -0.047  -0.027
  1.853   0.300   1.496  -8.057  -0.821  -2.179  -0.362  -1.300   7.239   1.046   0.353  -0.051  -0.002  -0.484  -0.825   0.001
 -1.392   2.593   1.026  -0.822  -9.141   1.018  -2.650  -0.503   1.046   8.569  -0.633   0.072   1.160  -0.162  -0.274  -0.188
 -0.580  -0.069   0.039  -0.320   0.550   0.607   0.079  -0.050   0.353  -0.633   3.256  -0.608   0.102   0.019  -0.018  -0.019
  0.098  -0.009  -0.040   0.030  -0.039  -0.115   0.002   0.039  -0.051   0.072  -0.608   0.141  -0.023   0.000   0.003   0.004
 -0.673   0.790  -0.123   0.010  -1.103   0.698  -0.829   0.144  -0.002   1.160   0.102  -0.023   0.596   0.002   0.054  -0.100
 -0.204  -0.393  -1.260   0.456   0.182   0.183   0.426   1.378  -0.484  -0.162   0.019   0.000   0.002   0.506   0.051  -0.001
 -0.991  -0.090  -0.049   0.760   0.205   1.099   0.092  -0.047  -0.825  -0.274  -0.018   0.003   0.054   0.051   0.440  -0.008
  0.101  -0.112   0.023  -0.005   0.165  -0.104   0.129  -0.027   0.001  -0.188  -0.019   0.004  -0.100  -0.001  -0.008   0.020
  0.009   0.060   0.208  -0.053  -0.015  -0.011  -0.070  -0.239   0.065   0.015  -0.001   0.000  -0.001  -0.086  -0.008   0.000
  0.170  -0.001  -0.026  -0.116  -0.035  -0.197  -0.003   0.032   0.138   0.052   0.007  -0.001  -0.009  -0.008  -0.078   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.097   0.391   2.982  -0.161   2.155  -4.619  -0.276  -2.316   0.210  -1.731   0.011  -0.026  -0.276  -0.198  -0.178   0.025
  0.391   8.929  -0.502  -0.058  -1.348  -0.279  -6.010   0.367   0.070   1.137  -0.050  -0.016   0.280  -0.118  -0.102  -0.008
  2.982  -0.502   5.325  -1.704  -1.993  -2.316   0.360  -3.252   1.405   1.514  -0.052  -0.018  -0.061  -0.315  -0.187   0.008
 -0.161  -0.058  -1.704   8.254   0.075   0.218   0.069   1.401  -5.476  -0.142  -0.051  -0.027  -0.000   0.247   0.213  -0.006
  2.155  -1.348  -1.993   0.075   8.200  -1.738   1.136   1.522  -0.137  -5.484   0.078   0.066  -0.405   0.142  -0.018   0.022
 -4.619  -0.279  -2.316   0.218  -1.738   2.861   0.206   1.829  -0.183   1.377  -0.020   0.021   0.195   0.150   0.102  -0.017
 -0.276  -6.010   0.360   0.069   1.136   0.206   3.940  -0.282  -0.069  -0.916   0.038   0.012  -0.199   0.078   0.074   0.006
 -2.316   0.367  -3.252   1.401   1.522   1.829  -0.282   1.786  -1.124  -1.193   0.038   0.012   0.041   0.199   0.166  -0.007
  0.210   0.070   1.405  -5.476  -0.137  -0.183  -0.069  -1.124   3.539   0.124   0.025   0.020  -0.001  -0.177  -0.142   0.004
 -1.731   1.137   1.514  -0.142  -5.484   1.377  -0.916  -1.193   0.124   3.556  -0.039  -0.049   0.287  -0.110   0.027  -0.017
  0.011  -0.050  -0.052  -0.051   0.078  -0.020   0.038   0.038   0.025  -0.039  -0.109   0.063  -0.014   0.002  -0.000   0.003
 -0.026  -0.016  -0.018  -0.027   0.066   0.021   0.012   0.012   0.020  -0.049   0.063  -0.013   0.002   0.002   0.001  -0.001
 -0.276   0.280  -0.061  -0.000  -0.405   0.195  -0.199   0.041  -0.001   0.287  -0.014   0.002   0.047  -0.000   0.003  -0.002
 -0.198  -0.118  -0.315   0.247   0.142   0.150   0.078   0.199  -0.177  -0.110   0.002   0.002  -0.000   0.036   0.019  -0.001
 -0.178  -0.102  -0.187   0.213  -0.018   0.102   0.074   0.166  -0.142   0.027  -0.000   0.001   0.003   0.019   0.016   0.000
  0.025  -0.008   0.008  -0.006   0.022  -0.017   0.006  -0.007   0.004  -0.017   0.003  -0.001  -0.002  -0.001   0.000   0.000
  0.009   0.003   0.012  -0.006  -0.008  -0.008  -0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.001   0.001   0.002  -0.001   0.015   0.003  -0.001  -0.003   0.000  -0.011   0.002  -0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.496   0.776   6.004   7.276
    2        0.497   0.777   6.004   7.278
    3        0.496   0.774   6.003   7.273
    4        0.497   0.776   6.003   7.276
    5        0.496   0.774   6.002   7.272
    6        0.495   0.774   6.001   7.270
    7        0.496   0.776   6.003   7.275
    8        0.496   0.776   6.002   7.274
    9        0.495   0.773   6.000   7.269
   10        0.496   0.776   6.003   7.275
   11        0.496   0.776   6.003   7.275
   12        0.495   0.773   6.001   7.269
   13        0.497   0.776   6.003   7.277
   14        0.496   0.775   6.002   7.273
   15        0.496   0.774   6.001   7.271
   16        0.496   0.776   6.004   7.276
   17        0.497   0.777   6.004   7.277
   18        0.496   0.775   6.003   7.273
   19        0.497   0.776   6.004   7.277
   20        0.497   0.777   6.004   7.278
   21        0.496   0.774   6.003   7.273
   22        0.497   0.777   6.003   7.277
   23        0.496   0.775   6.002   7.273
   24        0.495   0.774   6.001   7.270
   25        0.496   0.776   6.003   7.275
   26        0.496   0.776   6.003   7.275
   27        0.495   0.773   6.001   7.269
   28        0.496   0.776   6.003   7.275
   29        0.496   0.776   6.003   7.275
   30        0.495   0.773   6.001   7.269
   31        0.497   0.777   6.004   7.277
   32        0.496   0.775   6.002   7.273
   33        0.496   0.774   6.001   7.270
   34        0.496   0.776   6.004   7.276
   35        0.497   0.777   6.004   7.278
   36        0.496   0.775   6.003   7.273
   37        1.600   3.541   0.000   5.141
   38        1.599   3.544   0.000   5.143
   39        1.600   3.541   0.000   5.141
   40        1.599   3.543   0.000   5.142
   41        1.600   3.551   0.000   5.151
   42        1.600   3.550   0.000   5.150
   43        1.597   3.557   0.000   5.155
   44        1.597   3.559   0.000   5.156
   45        1.600   3.541   0.000   5.141
   46        1.599   3.543   0.000   5.142
   47        1.600   3.541   0.000   5.141
   48        1.599   3.543   0.000   5.142
   49        1.600   3.551   0.000   5.151
   50        1.600   3.550   0.000   5.150
   51        1.597   3.557   0.000   5.155
   52        1.597   3.558   0.000   5.156
   53        1.600   3.541   0.000   5.140
   54        1.599   3.543   0.000   5.143
   55        1.600   3.542   0.000   5.141
   56        1.599   3.542   0.000   5.141
   57        1.600   3.550   0.000   5.150
   58        1.600   3.550   0.000   5.150
   59        1.597   3.557   0.000   5.155
   60        1.597   3.558   0.000   5.156
   61        1.600   3.542   0.000   5.141
   62        1.599   3.545   0.000   5.144
   63        1.600   3.542   0.000   5.141
   64        1.599   3.545   0.000   5.144
   65        1.600   3.548   0.000   5.148
   66        1.600   3.548   0.000   5.148
   67        1.597   3.558   0.000   5.155
   68        1.597   3.559   0.000   5.156
   69        1.600   3.541   0.000   5.141
   70        1.599   3.544   0.000   5.143
   71        1.600   3.541   0.000   5.141
   72        1.599   3.545   0.000   5.144
   73        1.600   3.548   0.000   5.148
   74        1.600   3.547   0.000   5.147
   75        1.597   3.558   0.000   5.155
   76        1.597   3.558   0.000   5.155
   77        1.600   3.542   0.000   5.141
   78        1.599   3.545   0.000   5.144
   79        1.600   3.542   0.000   5.141
   80        1.599   3.544   0.000   5.143
   81        1.600   3.547   0.000   5.147
   82        1.600   3.548   0.000   5.148
   83        1.597   3.558   0.000   5.156
   84        1.597   3.558   0.000   5.155
   85        1.600   3.542   0.000   5.141
   86        1.599   3.543   0.000   5.142
   87        1.600   3.541   0.000   5.141
   88        1.599   3.544   0.000   5.143
   89        1.600   3.550   0.000   5.150
   90        1.600   3.551   0.000   5.151
   91        1.597   3.558   0.000   5.156
   92        1.597   3.557   0.000   5.155
   93        1.600   3.541   0.000   5.141
   94        1.599   3.542   0.000   5.142
   95        1.600   3.541   0.000   5.141
   96        1.599   3.544   0.000   5.143
   97        1.600   3.550   0.000   5.150
   98        1.600   3.550   0.000   5.150
   99        1.597   3.559   0.000   5.156
  100        1.597   3.557   0.000   5.155
  101        1.600   3.541   0.000   5.141
  102        1.599   3.543   0.000   5.142
  103        1.600   3.541   0.000   5.141
  104        1.599   3.543   0.000   5.142
  105        1.600   3.550   0.000   5.150
  106        1.600   3.551   0.000   5.151
  107        1.597   3.559   0.000   5.156
  108        1.597   3.557   0.000   5.155
  109        1.600   3.541   0.000   5.141
  110        1.599   3.544   0.000   5.143
  111        1.600   3.541   0.000   5.141
  112        1.599   3.543   0.000   5.142
  113        1.600   3.551   0.000   5.151
  114        1.600   3.550   0.000   5.150
  115        1.597   3.557   0.000   5.155
  116        1.597   3.559   0.000   5.156
  117        1.600   3.541   0.000   5.141
  118        1.599   3.543   0.000   5.142
  119        1.600   3.541   0.000   5.141
  120        1.599   3.543   0.000   5.142
  121        1.600   3.551   0.000   5.151
  122        1.600   3.550   0.000   5.150
  123        1.597   3.557   0.000   5.155
  124        1.597   3.558   0.000   5.156
  125        1.600   3.541   0.000   5.140
  126        1.599   3.543   0.000   5.143
  127        1.600   3.542   0.000   5.141
  128        1.599   3.542   0.000   5.141
  129        1.600   3.550   0.000   5.150
  130        1.600   3.550   0.000   5.150
  131        1.597   3.557   0.000   5.155
  132        1.597   3.558   0.000   5.156
  133        1.600   3.542   0.000   5.141
  134        1.599   3.545   0.000   5.144
  135        1.600   3.542   0.000   5.141
  136        1.599   3.545   0.000   5.144
  137        1.600   3.548   0.000   5.148
  138        1.600   3.548   0.000   5.148
  139        1.597   3.558   0.000   5.155
  140        1.597   3.559   0.000   5.156
  141        1.600   3.541   0.000   5.141
  142        1.599   3.544   0.000   5.143
  143        1.600   3.542   0.000   5.141
  144        1.599   3.545   0.000   5.144
  145        1.600   3.548   0.000   5.148
  146        1.600   3.547   0.000   5.148
  147        1.597   3.558   0.000   5.155
  148        1.597   3.558   0.000   5.155
  149        1.600   3.542   0.000   5.141
  150        1.599   3.545   0.000   5.144
  151        1.600   3.542   0.000   5.141
  152        1.599   3.544   0.000   5.143
  153        1.600   3.547   0.000   5.148
  154        1.600   3.548   0.000   5.148
  155        1.597   3.558   0.000   5.156
  156        1.597   3.558   0.000   5.155
  157        1.600   3.542   0.000   5.142
  158        1.599   3.543   0.000   5.142
  159        1.600   3.541   0.000   5.141
  160        1.599   3.543   0.000   5.143
  161        1.600   3.550   0.000   5.150
  162        1.600   3.551   0.000   5.151
  163        1.597   3.558   0.000   5.155
  164        1.597   3.557   0.000   5.155
  165        1.600   3.541   0.000   5.141
  166        1.599   3.542   0.000   5.141
  167        1.600   3.541   0.000   5.141
  168        1.599   3.544   0.000   5.143
  169        1.600   3.550   0.000   5.150
  170        1.600   3.550   0.000   5.150
  171        1.597   3.558   0.000   5.156
  172        1.597   3.557   0.000   5.155
  173        1.600   3.541   0.000   5.141
  174        1.599   3.543   0.000   5.142
  175        1.600   3.541   0.000   5.141
  176        1.599   3.543   0.000   5.142
  177        1.600   3.550   0.000   5.150
  178        1.600   3.551   0.000   5.151
  179        1.597   3.559   0.000   5.156
  180        1.597   3.557   0.000   5.155
  181        0.660   1.023   0.000   1.683
  182        0.660   1.025   0.000   1.685
  183        0.660   1.023   0.000   1.683
  184        0.660   1.024   0.000   1.684
  185        0.660   1.022   0.000   1.682
  186        0.660   1.024   0.000   1.684
  187        0.660   1.024   0.000   1.683
  188        0.660   1.024   0.000   1.684
  189        0.660   1.024   0.000   1.684
  190        0.660   1.023   0.000   1.682
  191        0.660   1.023   0.000   1.682
  192        0.660   1.024   0.000   1.683
  193        0.660   1.024   0.000   1.684
  194        0.660   1.023   0.000   1.683
  195        0.660   1.025   0.000   1.685
  196        0.660   1.022   0.000   1.682
  197        0.660   1.024   0.000   1.683
  198        0.660   1.023   0.000   1.682
  199        0.660   1.023   0.000   1.682
  200        0.660   1.025   0.000   1.685
  201        0.660   1.023   0.000   1.683
  202        0.660   1.024   0.000   1.683
  203        0.660   1.022   0.000   1.682
  204        0.660   1.024   0.000   1.684
  205        0.660   1.024   0.000   1.684
  206        0.660   1.024   0.000   1.684
  207        0.660   1.024   0.000   1.684
  208        0.660   1.023   0.000   1.682
  209        0.660   1.023   0.000   1.682
  210        0.660   1.024   0.000   1.683
  211        0.660   1.024   0.000   1.684
  212        0.660   1.023   0.000   1.683
  213        0.660   1.025   0.000   1.685
  214        0.660   1.022   0.000   1.682
  215        0.660   1.024   0.000   1.684
  216        0.660   1.023   0.000   1.683
--------------------------------------------------
tot        271.875 575.678 216.0901063.642



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.277   3.367
    2        0.020   0.070   3.278   3.368
    3        0.020   0.070   3.280   3.370
    4        0.020   0.070   3.277   3.367
    5        0.020   0.070   3.280   3.370
    6        0.020   0.070   3.283   3.373
    7        0.020   0.070   3.283   3.373
    8        0.020   0.070   3.285   3.375
    9        0.020   0.070   3.288   3.378
   10        0.020   0.070   3.283   3.373
   11        0.020   0.070   3.284   3.375
   12        0.020   0.070   3.287   3.377
   13        0.020   0.070   3.277   3.367
   14        0.020   0.070   3.279   3.369
   15        0.020   0.070   3.282   3.372
   16        0.020   0.070   3.277   3.367
   17        0.020   0.070   3.278   3.368
   18        0.020   0.070   3.280   3.370
   19        0.020   0.070   3.277   3.367
   20        0.020   0.070   3.277   3.367
   21        0.020   0.070   3.280   3.370
   22        0.020   0.070   3.277   3.367
   23        0.020   0.070   3.280   3.370
   24        0.020   0.070   3.283   3.373
   25        0.020   0.070   3.283   3.373
   26        0.020   0.070   3.284   3.374
   27        0.020   0.070   3.287   3.377
   28        0.020   0.070   3.283   3.373
   29        0.020   0.070   3.284   3.374
   30        0.020   0.070   3.287   3.377
   31        0.020   0.070   3.277   3.367
   32        0.020   0.070   3.280   3.370
   33        0.020   0.070   3.282   3.372
   34        0.020   0.070   3.277   3.367
   35        0.020   0.070   3.278   3.368
   36        0.020   0.070   3.280   3.370
   37        0.006   0.107   0.000   0.113
   38        0.007   0.112   0.000   0.119
   39        0.006   0.106   0.000   0.113
   40        0.007   0.109   0.000   0.116
   41        0.008   0.034   0.000   0.042
   42        0.008   0.033   0.000   0.042
   43        0.011   0.119   0.000   0.131
   44        0.011   0.121   0.000   0.132
   45        0.006   0.106   0.000   0.113
   46        0.007   0.112   0.000   0.119
   47        0.006   0.106   0.000   0.113
   48        0.007   0.110   0.000   0.117
   49        0.008   0.034   0.000   0.042
   50        0.008   0.033   0.000   0.042
   51        0.011   0.119   0.000   0.131
   52        0.011   0.120   0.000   0.132
   53        0.006   0.106   0.000   0.112
   54        0.007   0.111   0.000   0.118
   55        0.006   0.107   0.000   0.114
   56        0.007   0.109   0.000   0.116
   57        0.008   0.033   0.000   0.041
   58        0.008   0.033   0.000   0.041
   59        0.011   0.119   0.000   0.131
   60        0.011   0.121   0.000   0.132
   61        0.006   0.104   0.000   0.110
   62        0.007   0.110   0.000   0.117
   63        0.006   0.104   0.000   0.110
   64        0.007   0.110   0.000   0.116
   65        0.008   0.031   0.000   0.039
   66        0.008   0.031   0.000   0.039
   67        0.011   0.120   0.000   0.132
   68        0.011   0.120   0.000   0.132
   69        0.006   0.104   0.000   0.110
   70        0.007   0.110   0.000   0.117
   71        0.006   0.103   0.000   0.110
   72        0.007   0.110   0.000   0.117
   73        0.008   0.031   0.000   0.039
   74        0.008   0.031   0.000   0.039
   75        0.011   0.120   0.000   0.131
   76        0.011   0.120   0.000   0.132
   77        0.006   0.103   0.000   0.109
   78        0.007   0.110   0.000   0.117
   79        0.006   0.104   0.000   0.110
   80        0.007   0.110   0.000   0.117
   81        0.008   0.031   0.000   0.039
   82        0.008   0.031   0.000   0.039
   83        0.011   0.120   0.000   0.132
   84        0.011   0.120   0.000   0.131
   85        0.006   0.107   0.000   0.114
   86        0.007   0.110   0.000   0.117
   87        0.006   0.106   0.000   0.113
   88        0.007   0.111   0.000   0.118
   89        0.008   0.033   0.000   0.041
   90        0.008   0.034   0.000   0.042
   91        0.011   0.120   0.000   0.132
   92        0.011   0.119   0.000   0.131
   93        0.006   0.106   0.000   0.113
   94        0.007   0.110   0.000   0.116
   95        0.006   0.106   0.000   0.112
   96        0.007   0.112   0.000   0.119
   97        0.008   0.033   0.000   0.042
   98        0.008   0.033   0.000   0.042
   99        0.011   0.121   0.000   0.132
  100        0.011   0.119   0.000   0.131
  101        0.006   0.106   0.000   0.113
  102        0.007   0.109   0.000   0.116
  103        0.006   0.106   0.000   0.113
  104        0.007   0.112   0.000   0.119
  105        0.008   0.033   0.000   0.042
  106        0.008   0.033   0.000   0.042
  107        0.011   0.121   0.000   0.132
  108        0.011   0.119   0.000   0.131
  109        0.006   0.107   0.000   0.113
  110        0.007   0.112   0.000   0.119
  111        0.006   0.106   0.000   0.113
  112        0.007   0.109   0.000   0.116
  113        0.008   0.033   0.000   0.042
  114        0.008   0.033   0.000   0.042
  115        0.011   0.119   0.000   0.131
  116        0.011   0.120   0.000   0.132
  117        0.006   0.106   0.000   0.113
  118        0.007   0.112   0.000   0.119
  119        0.006   0.106   0.000   0.113
  120        0.007   0.110   0.000   0.117
  121        0.008   0.034   0.000   0.042
  122        0.008   0.033   0.000   0.042
  123        0.011   0.119   0.000   0.131
  124        0.011   0.120   0.000   0.132
  125        0.006   0.106   0.000   0.112
  126        0.007   0.111   0.000   0.118
  127        0.006   0.107   0.000   0.114
  128        0.007   0.109   0.000   0.116
  129        0.008   0.033   0.000   0.041
  130        0.008   0.033   0.000   0.042
  131        0.011   0.119   0.000   0.131
  132        0.011   0.121   0.000   0.132
  133        0.006   0.104   0.000   0.110
  134        0.007   0.110   0.000   0.117
  135        0.006   0.104   0.000   0.110
  136        0.007   0.110   0.000   0.117
  137        0.008   0.031   0.000   0.039
  138        0.008   0.031   0.000   0.039
  139        0.011   0.120   0.000   0.132
  140        0.011   0.120   0.000   0.132
  141        0.006   0.104   0.000   0.110
  142        0.007   0.110   0.000   0.117
  143        0.006   0.103   0.000   0.110
  144        0.007   0.110   0.000   0.117
  145        0.008   0.031   0.000   0.039
  146        0.008   0.031   0.000   0.039
  147        0.011   0.120   0.000   0.131
  148        0.011   0.120   0.000   0.132
  149        0.006   0.103   0.000   0.110
  150        0.007   0.110   0.000   0.117
  151        0.006   0.104   0.000   0.110
  152        0.007   0.110   0.000   0.117
  153        0.008   0.031   0.000   0.039
  154        0.008   0.031   0.000   0.039
  155        0.011   0.120   0.000   0.132
  156        0.011   0.120   0.000   0.131
  157        0.006   0.107   0.000   0.114
  158        0.007   0.110   0.000   0.117
  159        0.006   0.106   0.000   0.113
  160        0.007   0.111   0.000   0.118
  161        0.008   0.033   0.000   0.042
  162        0.008   0.034   0.000   0.042
  163        0.011   0.120   0.000   0.132
  164        0.011   0.119   0.000   0.131
  165        0.006   0.106   0.000   0.113
  166        0.007   0.110   0.000   0.116
  167        0.006   0.106   0.000   0.112
  168        0.007   0.112   0.000   0.119
  169        0.008   0.033   0.000   0.042
  170        0.008   0.033   0.000   0.041
  171        0.011   0.121   0.000   0.132
  172        0.011   0.119   0.000   0.131
  173        0.006   0.106   0.000   0.113
  174        0.007   0.109   0.000   0.116
  175        0.006   0.106   0.000   0.113
  176        0.007   0.112   0.000   0.119
  177        0.008   0.033   0.000   0.042
  178        0.008   0.033   0.000   0.042
  179        0.011   0.121   0.000   0.132
  180        0.011   0.119   0.000   0.131
  181        0.011   0.026   0.000   0.037
  182        0.011   0.026   0.000   0.037
  183        0.011   0.026   0.000   0.037
  184        0.011   0.026   0.000   0.037
  185        0.011   0.026   0.000   0.037
  186        0.011   0.026   0.000   0.037
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.026   0.000   0.037
  194        0.011   0.026   0.000   0.037
  195        0.011   0.026   0.000   0.037
  196        0.011   0.026   0.000   0.037
  197        0.011   0.026   0.000   0.037
  198        0.011   0.026   0.000   0.037
  199        0.011   0.026   0.000   0.037
  200        0.011   0.026   0.000   0.037
  201        0.011   0.026   0.000   0.037
  202        0.011   0.026   0.000   0.037
  203        0.011   0.026   0.000   0.037
  204        0.011   0.026   0.000   0.037
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.026   0.000   0.037
  212        0.011   0.026   0.000   0.037
  213        0.011   0.026   0.000   0.037
  214        0.011   0.026   0.000   0.037
  215        0.011   0.026   0.000   0.037
  216        0.011   0.026   0.000   0.037
--------------------------------------------------
tot          2.303  16.707 118.114 137.124

    CHARGE:  cpu time      0.1064: real time      0.1064
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0024: real time      1.0030
    STRESS:  cpu time      7.4090: real time      7.4138
    FORCOR:  cpu time      1.1223: real time      1.1228
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3241.14053  3241.14053  3241.14053
  Ewald  -22794.00407-17897.20819-19329.27221    -0.17515     0.03758   990.39544
  Hartree  8340.26719 10588.42120 10171.31608    -0.16223    -0.05379   503.52736
  E(xc)   -6627.85524 -6630.05594 -6630.30910    -0.00084     0.00005     4.76548
  Local   -4496.82583-11617.29973 -9742.76033     0.34159     0.04376 -1586.14927
  n-local -2832.62983 -2791.43116 -2797.84224     0.00326     0.00275   -11.38937
  augment  2443.92370  2426.64315  2418.90071    -0.00167    -0.00724     9.71593
  Kinetic 22715.96974 22680.64746 22663.31122    -0.00158    -0.02337    86.64304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.01382     0.85733    -5.51534     0.00337    -0.00025    -2.49140
  in kB      -5.94605     0.50907    -3.27492     0.00200    -0.00015    -1.47935
  external pressure =       -2.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2698.25
      direct lattice vectors                 reciprocal lattice vectors
    11.597693513  0.000019926  0.332961438     0.086289672 -0.000000120 -0.002286044
     0.000023504 15.925645984  0.000049513    -0.000000102  0.062791801 -0.000000196
     0.387319573  0.000046219 14.619874786    -0.001965211 -0.000000210  0.068452102

  length of vectors
    11.602472071 15.925645985 14.625004452     0.086319948  0.062791801  0.068480306


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.142E+02 0.331E+02 0.991E+01   0.128E+02 -.329E+02 -.100E+02   0.152E+01 -.200E+00 0.700E-01   0.250E-02 0.796E-02 -.136E-01
   -.153E+02 -.339E+02 0.104E+02   0.139E+02 0.337E+02 -.105E+02   0.155E+01 0.218E+00 0.631E-01   0.697E-02 -.212E-02 -.838E-02
   -.139E+02 0.333E+02 0.987E+01   0.126E+02 -.330E+02 -.100E+02   0.148E+01 -.195E+00 0.855E-01   0.766E-02 0.619E-02 -.919E-02
   -.159E+02 -.332E+02 0.111E+02   0.145E+02 0.330E+02 -.112E+02   0.155E+01 0.219E+00 0.552E-01   0.532E-02 -.289E-02 -.768E-02
   -.139E+02 0.335E+02 0.945E+01   0.125E+02 -.332E+02 -.956E+01   0.151E+01 -.204E+00 0.632E-01   0.536E-02 0.801E-02 -.384E-02
   -.153E+02 -.337E+02 0.107E+02   0.140E+02 0.335E+02 -.108E+02   0.152E+01 0.218E+00 0.792E-01   0.107E-01 0.264E-02 -.923E-02
   -.138E+02 0.378E+02 0.109E+02   0.125E+02 -.376E+02 -.110E+02   0.147E+01 -.203E+00 0.982E-01   0.726E-02 -.353E-03 -.573E-02
   -.135E+02 -.375E+02 0.994E+01   0.122E+02 0.373E+02 -.101E+02   0.146E+01 0.199E+00 0.116E+00   0.859E-02 0.259E-02 -.705E-02
   -.137E+02 0.376E+02 0.103E+02   0.124E+02 -.374E+02 -.105E+02   0.144E+01 -.211E+00 0.115E+00   0.103E-01 0.345E-03 -.997E-02
   -.139E+02 -.378E+02 0.108E+02   0.126E+02 0.375E+02 -.110E+02   0.147E+01 0.205E+00 0.981E-01   0.703E-02 0.779E-03 -.634E-02
   -.135E+02 0.376E+02 0.997E+01   0.122E+02 -.374E+02 -.101E+02   0.146E+01 -.199E+00 0.115E+00   0.859E-02 -.217E-02 -.809E-02
   -.138E+02 -.375E+02 0.103E+02   0.124E+02 0.373E+02 -.104E+02   0.144E+01 0.212E+00 0.114E+00   0.103E-01 -.524E-03 -.101E-01
   -.159E+02 0.332E+02 0.111E+02   0.145E+02 -.330E+02 -.112E+02   0.155E+01 -.219E+00 0.565E-01   0.569E-02 0.204E-02 -.816E-02
   -.138E+02 -.336E+02 0.946E+01   0.124E+02 0.333E+02 -.957E+01   0.151E+01 0.205E+00 0.642E-01   0.545E-02 -.776E-02 -.412E-02
   -.153E+02 0.337E+02 0.108E+02   0.139E+02 -.335E+02 -.109E+02   0.152E+01 -.217E+00 0.813E-01   0.107E-01 -.280E-02 -.975E-02
   -.142E+02 -.332E+02 0.988E+01   0.128E+02 0.330E+02 -.998E+01   0.152E+01 0.199E+00 0.707E-01   0.274E-02 -.783E-02 -.135E-01
   -.153E+02 0.339E+02 0.105E+02   0.139E+02 -.337E+02 -.106E+02   0.154E+01 -.218E+00 0.660E-01   0.697E-02 0.178E-02 -.721E-02
   -.139E+02 -.334E+02 0.979E+01   0.126E+02 0.332E+02 -.993E+01   0.148E+01 0.196E+00 0.849E-01   0.726E-02 -.604E-02 -.889E-02
   -.142E+02 0.331E+02 0.992E+01   0.128E+02 -.329E+02 -.100E+02   0.152E+01 -.199E+00 0.693E-01   0.269E-02 0.774E-02 -.137E-01
   -.153E+02 -.339E+02 0.104E+02   0.139E+02 0.337E+02 -.105E+02   0.155E+01 0.217E+00 0.635E-01   0.733E-02 -.187E-02 -.830E-02
   -.139E+02 0.333E+02 0.988E+01   0.126E+02 -.331E+02 -.100E+02   0.148E+01 -.196E+00 0.849E-01   0.772E-02 0.618E-02 -.923E-02
   -.159E+02 -.332E+02 0.111E+02   0.145E+02 0.330E+02 -.112E+02   0.155E+01 0.219E+00 0.550E-01   0.570E-02 -.283E-02 -.792E-02
   -.139E+02 0.334E+02 0.949E+01   0.125E+02 -.332E+02 -.960E+01   0.151E+01 -.205E+00 0.621E-01   0.519E-02 0.804E-02 -.358E-02
   -.154E+02 -.337E+02 0.107E+02   0.140E+02 0.334E+02 -.109E+02   0.152E+01 0.218E+00 0.798E-01   0.107E-01 0.282E-02 -.922E-02
   -.138E+02 0.378E+02 0.109E+02   0.125E+02 -.375E+02 -.110E+02   0.147E+01 -.202E+00 0.979E-01   0.777E-02 -.295E-03 -.555E-02
   -.135E+02 -.376E+02 0.994E+01   0.122E+02 0.373E+02 -.101E+02   0.146E+01 0.198E+00 0.116E+00   0.889E-02 0.279E-02 -.726E-02
   -.137E+02 0.376E+02 0.103E+02   0.124E+02 -.374E+02 -.105E+02   0.144E+01 -.211E+00 0.114E+00   0.103E-01 0.432E-03 -.101E-01
   -.139E+02 -.377E+02 0.109E+02   0.126E+02 0.375E+02 -.110E+02   0.147E+01 0.204E+00 0.981E-01   0.756E-02 0.105E-02 -.641E-02
   -.135E+02 0.376E+02 0.999E+01   0.122E+02 -.374E+02 -.102E+02   0.146E+01 -.199E+00 0.115E+00   0.880E-02 -.227E-02 -.822E-02
   -.137E+02 -.375E+02 0.103E+02   0.124E+02 0.373E+02 -.105E+02   0.144E+01 0.210E+00 0.114E+00   0.110E-01 -.474E-03 -.100E-01
   -.159E+02 0.332E+02 0.111E+02   0.145E+02 -.330E+02 -.112E+02   0.155E+01 -.220E+00 0.558E-01   0.543E-02 0.197E-02 -.805E-02
   -.138E+02 -.336E+02 0.945E+01   0.124E+02 0.333E+02 -.955E+01   0.151E+01 0.205E+00 0.646E-01   0.536E-02 -.802E-02 -.382E-02
   -.153E+02 0.337E+02 0.108E+02   0.139E+02 -.335E+02 -.109E+02   0.152E+01 -.218E+00 0.808E-01   0.108E-01 -.306E-02 -.964E-02
   -.142E+02 -.332E+02 0.990E+01   0.128E+02 0.330E+02 -.100E+02   0.152E+01 0.199E+00 0.703E-01   0.285E-02 -.789E-02 -.134E-01
   -.153E+02 0.339E+02 0.105E+02   0.139E+02 -.337E+02 -.106E+02   0.154E+01 -.217E+00 0.653E-01   0.724E-02 0.193E-02 -.719E-02
   -.139E+02 -.334E+02 0.978E+01   0.126E+02 0.332E+02 -.991E+01   0.148E+01 0.196E+00 0.851E-01   0.766E-02 -.591E-02 -.915E-02
   -.819E+02 0.178E+02 -.965E+02   0.108E+03 -.269E+02 0.106E+03   -.264E+02 0.901E+01 -.924E+01   -.985E-02 0.108E-01 0.163E-02
   0.863E+02 0.879E+02 0.666E+02   -.112E+03 -.909E+02 -.829E+02   0.254E+02 0.313E+01 0.164E+02   0.827E-02 -.218E-02 -.653E-02
   -.816E+02 -.187E+02 -.963E+02   0.108E+03 0.279E+02 0.105E+03   -.263E+02 -.900E+01 -.931E+01   -.655E-02 -.466E-02 -.140E-01
   0.856E+02 -.889E+02 0.664E+02   -.111E+03 0.918E+02 -.826E+02   0.253E+02 -.296E+01 0.163E+02   0.739E-02 -.573E-02 -.106E-02
   -.108E+03 -.262E+01 0.626E+02   0.122E+03 0.198E+02 -.782E+02   -.138E+02 -.171E+02 0.155E+02   -.132E-01 0.797E-02 0.885E-02
   -.107E+03 0.917E+00 0.632E+02   0.121E+03 -.180E+02 -.789E+02   -.139E+02 0.170E+02 0.157E+02   -.155E-02 0.497E-02 0.298E-02
   0.112E+03 -.509E+02 -.390E+02   -.125E+03 0.537E+02 0.629E+02   0.132E+02 -.286E+01 -.238E+02   0.340E-02 0.438E-02 -.113E-01
   0.112E+03 0.496E+02 -.395E+02   -.126E+03 -.522E+02 0.634E+02   0.131E+02 0.264E+01 -.239E+02   0.161E-01 0.285E-02 -.643E-02
   -.816E+02 0.181E+02 -.956E+02   0.108E+03 -.273E+02 0.105E+03   -.264E+02 0.908E+01 -.929E+01   -.964E-02 0.129E-01 0.193E-01
   0.858E+02 0.877E+02 0.667E+02   -.111E+03 -.906E+02 -.830E+02   0.254E+02 0.311E+01 0.164E+02   0.793E-02 -.192E-01 -.873E-02
   -.811E+02 -.186E+02 -.970E+02   0.107E+03 0.277E+02 0.106E+03   -.263E+02 -.897E+01 -.927E+01   -.642E-02 -.861E-02 -.102E-01
   0.856E+02 -.887E+02 0.666E+02   -.111E+03 0.916E+02 -.828E+02   0.254E+02 -.304E+01 0.162E+02   0.652E-02 -.294E-02 0.285E-02
   -.108E+03 -.275E+01 0.631E+02   0.121E+03 0.200E+02 -.787E+02   -.138E+02 -.171E+02 0.156E+02   -.100E-01 0.355E-02 0.779E-02
   -.107E+03 0.104E+01 0.631E+02   0.121E+03 -.182E+02 -.788E+02   -.139E+02 0.170E+02 0.157E+02   0.960E-02 0.169E-01 -.576E-03
   0.112E+03 -.507E+02 -.393E+02   -.125E+03 0.535E+02 0.632E+02   0.133E+02 -.282E+01 -.238E+02   -.702E-02 0.119E-01 -.192E-01
   0.112E+03 0.495E+02 -.388E+02   -.125E+03 -.521E+02 0.627E+02   0.132E+02 0.259E+01 -.238E+02   0.130E-01 -.454E-03 -.470E-02
   -.813E+02 0.179E+02 -.964E+02   0.108E+03 -.270E+02 0.105E+03   -.264E+02 0.899E+01 -.922E+01   -.758E-02 0.932E-02 0.716E-02
   0.863E+02 0.878E+02 0.662E+02   -.112E+03 -.907E+02 -.825E+02   0.253E+02 0.312E+01 0.164E+02   0.817E-02 -.584E-02 -.356E-02
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   -.816E+02 0.187E+02 -.964E+02   0.108E+03 -.278E+02 0.106E+03   -.263E+02 0.899E+01 -.932E+01   -.600E-02 0.438E-02 -.171E-01
   0.853E+02 0.881E+02 0.663E+02   -.111E+03 -.910E+02 -.826E+02   0.254E+02 0.299E+01 0.163E+02   0.463E-02 0.143E-01 0.913E-03
   -.814E+02 -.179E+02 -.964E+02   0.108E+03 0.270E+02 0.105E+03   -.264E+02 -.898E+01 -.921E+01   -.777E-02 -.901E-02 0.580E-02
   0.863E+02 -.878E+02 0.666E+02   -.112E+03 0.908E+02 -.829E+02   0.254E+02 -.313E+01 0.164E+02   0.846E-02 0.485E-02 -.736E-02
   -.107E+03 -.943E+00 0.632E+02   0.121E+03 0.181E+02 -.789E+02   -.139E+02 -.170E+02 0.157E+02   0.326E-02 -.941E-02 0.104E-02
   -.108E+03 0.323E+01 0.626E+02   0.121E+03 -.205E+02 -.781E+02   -.139E+02 0.172E+02 0.155E+02   -.174E-01 -.165E-01 0.934E-02
   0.112E+03 -.493E+02 -.393E+02   -.125E+03 0.519E+02 0.633E+02   0.132E+02 -.262E+01 -.239E+02   0.221E-01 -.823E-02 -.233E-02
   0.112E+03 0.509E+02 -.390E+02   -.125E+03 -.537E+02 0.629E+02   0.132E+02 0.287E+01 -.238E+02   0.119E-02 -.528E-02 -.130E-01
   -.811E+02 0.186E+02 -.971E+02   0.107E+03 -.277E+02 0.106E+03   -.263E+02 0.895E+01 -.928E+01   -.613E-02 0.770E-02 -.109E-01
   0.856E+02 0.889E+02 0.664E+02   -.111E+03 -.917E+02 -.827E+02   0.253E+02 0.296E+01 0.163E+02   0.772E-02 0.697E-02 0.186E-03
   -.819E+02 -.178E+02 -.965E+02   0.108E+03 0.269E+02 0.105E+03   -.264E+02 -.899E+01 -.924E+01   -.976E-02 -.109E-01 0.514E-02
   0.858E+02 -.877E+02 0.667E+02   -.111E+03 0.907E+02 -.830E+02   0.254E+02 -.311E+01 0.164E+02   0.795E-02 0.154E-01 -.796E-02
   -.107E+03 -.993E+00 0.632E+02   0.121E+03 0.182E+02 -.788E+02   -.139E+02 -.170E+02 0.157E+02   0.737E-02 -.142E-01 0.368E-03
   -.108E+03 0.260E+01 0.626E+02   0.122E+03 -.198E+02 -.782E+02   -.138E+02 0.171E+02 0.155E+02   -.134E-01 -.856E-02 0.904E-02
   0.112E+03 -.496E+02 -.395E+02   -.126E+03 0.522E+02 0.634E+02   0.131E+02 -.266E+01 -.239E+02   0.171E-01 -.294E-02 -.515E-02
   0.112E+03 0.507E+02 -.393E+02   -.125E+03 -.535E+02 0.632E+02   0.133E+02 0.282E+01 -.238E+02   -.419E-02 -.997E-02 -.175E-01
   0.699E+01 -.193E+02 -.174E+01   -.668E+01 0.178E+02 0.257E+01   -.242E+00 0.139E+01 -.683E+00   -.272E-02 0.474E-02 -.600E-04
   0.668E+01 0.182E+02 -.190E+01   -.647E+01 -.168E+02 0.272E+01   -.145E+00 -.126E+01 -.706E+00   0.119E-02 -.393E-03 -.129E-02
   0.705E+01 -.193E+02 -.134E+01   -.672E+01 0.178E+02 0.222E+01   -.256E+00 0.140E+01 -.732E+00   -.157E-02 0.451E-02 0.341E-02
   0.647E+01 0.181E+02 -.175E+01   -.631E+01 -.167E+02 0.256E+01   -.116E+00 -.125E+01 -.697E+00   -.203E-04 -.423E-02 -.434E-03
   0.689E+01 -.189E+02 -.171E+01   -.661E+01 0.175E+02 0.251E+01   -.217E+00 0.136E+01 -.680E+00   -.903E-03 0.208E-02 0.117E-02
   0.626E+01 0.183E+02 -.219E+01   -.611E+01 -.169E+02 0.301E+01   -.108E+00 -.129E+01 -.695E+00   0.709E-03 -.921E-03 0.875E-03
   0.770E+01 -.159E+02 -.261E+01   -.741E+01 0.146E+02 0.345E+01   -.226E+00 0.127E+01 -.691E+00   0.838E-03 -.323E-02 -.780E-03
   0.791E+01 0.162E+02 -.245E+01   -.757E+01 -.148E+02 0.327E+01   -.267E+00 -.129E+01 -.696E+00   0.158E-02 0.284E-02 0.365E-03
   0.792E+01 -.161E+02 -.243E+01   -.758E+01 0.148E+02 0.325E+01   -.268E+00 0.129E+01 -.696E+00   0.186E-02 -.309E-02 0.243E-03
   0.778E+01 0.158E+02 -.231E+01   -.750E+01 -.145E+02 0.312E+01   -.218E+00 -.125E+01 -.686E+00   0.315E-02 0.393E-02 -.143E-02
   0.781E+01 -.158E+02 -.232E+01   -.752E+01 0.145E+02 0.313E+01   -.228E+00 0.126E+01 -.688E+00   0.272E-02 -.330E-02 -.157E-02
   0.770E+01 0.159E+02 -.266E+01   -.742E+01 -.146E+02 0.348E+01   -.225E+00 -.127E+01 -.682E+00   0.109E-02 0.325E-02 -.137E-02
   0.630E+01 -.183E+02 -.220E+01   -.615E+01 0.169E+02 0.302E+01   -.106E+00 0.128E+01 -.693E+00   0.970E-03 0.447E-03 0.103E-02
   0.706E+01 0.192E+02 -.139E+01   -.673E+01 -.177E+02 0.226E+01   -.255E+00 -.140E+01 -.726E+00   -.126E-02 -.424E-02 0.317E-02
   0.668E+01 -.181E+02 -.195E+01   -.648E+01 0.168E+02 0.276E+01   -.142E+00 0.126E+01 -.707E+00   0.124E-02 0.500E-03 -.143E-02
   0.690E+01 0.189E+02 -.165E+01   -.662E+01 -.175E+02 0.246E+01   -.219E+00 -.136E+01 -.689E+00   -.117E-02 -.184E-02 0.375E-03
   0.656E+01 -.181E+02 -.182E+01   -.639E+01 0.167E+02 0.263E+01   -.125E+00 0.124E+01 -.693E+00   0.195E-03 0.331E-02 -.734E-03
   0.703E+01 0.192E+02 -.176E+01   -.672E+01 -.177E+02 0.259E+01   -.245E+00 -.139E+01 -.680E+00   -.271E-02 -.434E-02 0.949E-03
   0.698E+01 -.193E+02 -.178E+01   -.667E+01 0.178E+02 0.261E+01   -.238E+00 0.139E+01 -.679E+00   -.289E-02 0.475E-02 -.394E-03
   0.669E+01 0.182E+02 -.189E+01   -.647E+01 -.168E+02 0.270E+01   -.147E+00 -.126E+01 -.710E+00   0.101E-02 -.404E-03 -.118E-02
   0.703E+01 -.193E+02 -.133E+01   -.670E+01 0.178E+02 0.221E+01   -.256E+00 0.140E+01 -.733E+00   -.189E-02 0.483E-02 0.405E-02
   0.647E+01 0.181E+02 -.178E+01   -.631E+01 -.167E+02 0.258E+01   -.114E+00 -.125E+01 -.694E+00   0.207E-03 -.466E-02 -.525E-03
   0.687E+01 -.189E+02 -.172E+01   -.659E+01 0.175E+02 0.252E+01   -.211E+00 0.135E+01 -.680E+00   -.675E-03 0.178E-02 0.923E-03
   0.626E+01 0.183E+02 -.217E+01   -.611E+01 -.169E+02 0.299E+01   -.110E+00 -.129E+01 -.697E+00   0.683E-03 -.656E-03 0.819E-03
   0.767E+01 -.159E+02 -.262E+01   -.739E+01 0.146E+02 0.344E+01   -.222E+00 0.127E+01 -.688E+00   0.853E-03 -.281E-02 -.307E-03
   0.790E+01 0.162E+02 -.245E+01   -.756E+01 -.148E+02 0.326E+01   -.262E+00 -.129E+01 -.695E+00   0.192E-02 0.264E-02 0.333E-03
   0.792E+01 -.161E+02 -.246E+01   -.758E+01 0.148E+02 0.328E+01   -.269E+00 0.129E+01 -.693E+00   0.192E-02 -.368E-02 -.270E-03
   0.778E+01 0.158E+02 -.232E+01   -.750E+01 -.145E+02 0.312E+01   -.223E+00 -.126E+01 -.686E+00   0.319E-02 0.446E-02 -.192E-02
   0.779E+01 -.158E+02 -.233E+01   -.751E+01 0.145E+02 0.314E+01   -.227E+00 0.126E+01 -.686E+00   0.245E-02 -.310E-02 -.144E-02
   0.769E+01 0.159E+02 -.265E+01   -.741E+01 -.146E+02 0.347E+01   -.223E+00 -.127E+01 -.684E+00   0.972E-03 0.278E-02 -.939E-03
   0.630E+01 -.183E+02 -.220E+01   -.615E+01 0.169E+02 0.302E+01   -.110E+00 0.128E+01 -.694E+00   0.971E-03 0.365E-04 0.790E-03
   0.706E+01 0.192E+02 -.137E+01   -.673E+01 -.177E+02 0.225E+01   -.255E+00 -.140E+01 -.729E+00   -.134E-02 -.401E-02 0.296E-02
   0.667E+01 -.181E+02 -.195E+01   -.646E+01 0.168E+02 0.277E+01   -.139E+00 0.126E+01 -.705E+00   0.127E-02 0.893E-03 -.160E-02
   0.689E+01 0.189E+02 -.166E+01   -.661E+01 -.174E+02 0.246E+01   -.218E+00 -.136E+01 -.685E+00   -.121E-02 -.198E-02 0.872E-03
   0.656E+01 -.181E+02 -.184E+01   -.639E+01 0.167E+02 0.264E+01   -.124E+00 0.124E+01 -.690E+00   0.202E-03 0.349E-02 -.453E-03
   0.702E+01 0.193E+02 -.177E+01   -.671E+01 -.178E+02 0.259E+01   -.245E+00 -.139E+01 -.678E+00   -.216E-02 -.418E-02 0.492E-03
 -----------------------------------------------------------------------------------------------
   0.227E+02 0.432E-01 0.624E+02   0.406E-12 0.167E-11 -.948E-12   -.231E+02 -.285E-01 -.645E+02   0.375E+00 0.167E-02 -.535E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56210      3.52838      2.21907         0.032640      0.066812     -0.050937
      4.52885      1.77750      4.73836         0.066417     -0.027137     -0.052878
      1.68748      3.52636      7.09435         0.047339      0.062438     -0.061064
      4.65690      1.77689      9.61291         0.056314     -0.027563     -0.070587
      1.82027      3.52716     11.96380         0.035696      0.068373     -0.056679
      4.78435      1.77823     14.48806         0.075206     -0.030467     -0.074247
      1.56728      8.84487      2.21977         0.048246      0.070100     -0.077235
      4.53071      7.08088      4.74126         0.059493     -0.071245     -0.072412
      1.69445      8.84539      7.09522         0.063461      0.059617     -0.086289
      4.66030      7.08101      9.61302         0.051543     -0.070539     -0.077408
      1.82495      8.84476     11.96809         0.057699      0.071780     -0.077092
      4.78771      7.08035     14.48842         0.060427     -0.059661     -0.087725
      1.56385     14.14866      2.22000         0.054510      0.029489     -0.073119
      4.52584     12.39864      4.73712         0.033940     -0.069235     -0.055029
      1.69099     14.14753      7.09510         0.077479      0.029424     -0.074558
      4.65502     12.39742      9.61231         0.035654     -0.070740     -0.051952
      1.82280     14.14822     11.96535         0.069462      0.027995     -0.056501
      4.78073     12.39940     14.48758         0.043526     -0.064993     -0.064834
      7.36096      3.52833      2.38544         0.030748      0.067128     -0.049411
     10.32764      1.77743      4.90478         0.067460     -0.025820     -0.052379
      7.48634      3.52642      7.26089         0.047733      0.060980     -0.061154
     10.45584      1.77689      9.77938         0.055259     -0.026031     -0.070213
      7.61910      3.52713     12.13022         0.034408      0.068602     -0.056975
     10.58309      1.77821     14.65461         0.076235     -0.030283     -0.075765
      7.36616      8.84479      2.38626         0.046930      0.072304     -0.076546
     10.32958      7.08082      4.90764         0.057789     -0.068563     -0.071151
      7.49334      8.84536      7.26158         0.061361      0.059009     -0.084347
     10.45922      7.08096      9.77957         0.049398     -0.071062     -0.078751
      7.62390      8.84478     12.13451         0.054465      0.072664     -0.076612
     10.58650      7.08039     14.65502         0.060722     -0.061158     -0.089181
      7.36273     14.14871      2.38648         0.053101      0.027596     -0.073546
     10.32465     12.39853      4.90359         0.034107     -0.066892     -0.054743
      7.48982     14.14749      7.26154         0.076941      0.030765     -0.074199
     10.45395     12.39746      9.77870         0.034700     -0.070293     -0.050336
      7.62175     14.14817     12.13181         0.068080      0.030379     -0.055907
     10.57958     12.39934     14.65402         0.042883     -0.063548     -0.063970
      1.46119      3.75808      3.98888         0.026380     -0.111639     -0.183708
      1.62869      1.79159      1.78141        -0.106902      0.160503      0.039242
      4.29089      1.55224      1.63589         0.018102      0.132291     -0.152385
      4.60005      3.51388      4.30071        -0.092373     -0.111811      0.020635
     11.56435      0.59508      4.49515        -0.086220      0.116209     -0.013289
      2.79755      4.70926      1.80580        -0.114581     -0.117606      0.006007
      0.11420      4.17179      1.36601         0.075111     -0.014927      0.066554
      3.07739      1.14296      3.88672         0.040800     -0.002879      0.078912
      1.58739      3.75416      8.86480         0.012596     -0.113220     -0.197223
      1.75789      1.78939      6.65310        -0.096483      0.171493      0.044113
      4.42076      1.55026      6.50503         0.013794      0.129469     -0.126416
      4.72356      3.51464      9.17826        -0.080756     -0.124145      0.019931
     11.69152      0.59322      9.36817        -0.103656      0.132931     -0.009975
      2.92431      4.70736      6.68151        -0.121803     -0.121506      0.011362
      0.24049      4.17072      6.23959         0.081847     -0.014360      0.081479
      3.20585      1.14389      8.75880         0.065631      0.006219      0.070499
      1.71912      3.75750     13.73347         0.007730     -0.109936     -0.175821
      1.89017      1.78993     11.52521        -0.110381      0.176505      0.037121
      4.55137      1.55183     11.38011         0.026200      0.121858     -0.131266
      4.85546      3.51628     14.04798        -0.071255     -0.148870      0.043826
     11.82277      0.59603     14.24419        -0.124193      0.134323     -0.001745
      3.05554      4.70885     11.54911        -0.118411     -0.121265      0.010775
      0.36986      4.17223     11.11359         0.084170     -0.019315      0.090611
      3.33381      1.14285     13.63254         0.079272      0.006373      0.080035
      1.46616      9.08920      3.98404         0.029088     -0.152217     -0.128724
      1.64387      7.10988      1.78053        -0.109252      0.106860      0.024891
      4.29910      6.83751      1.63400         0.038210      0.157550     -0.151128
      4.60936      8.81538      4.30006        -0.106946     -0.107500      0.023435
     11.57327      5.90691      4.49143        -0.106373      0.074455      0.009267
      2.80892     10.02056      1.80320        -0.107284     -0.071678      0.012754
      0.11594      9.49036      1.36947         0.062640     -0.020208      0.051971
      3.08103      6.43553      3.88883         0.048444      0.012512      0.074253
      1.59343      9.08835      8.86075         0.035167     -0.155299     -0.152946
      1.77050      7.10843      6.65415        -0.084682      0.136789      0.042798
      4.42763      6.83429      6.50498         0.015546      0.153117     -0.114515
      4.73677      8.81595      9.17346        -0.106425     -0.106456      0.027824
     11.70088      5.90516      9.36288        -0.108028      0.068484      0.013312
      2.94003     10.01903      6.67772        -0.127191     -0.093844      0.025514
      0.24663      9.49252      6.23988         0.071636     -0.026386      0.074425
      3.20909      6.43565      8.76285         0.060325      0.018819      0.050166
      1.72178      9.09180     13.73160         0.018898     -0.152510     -0.114108
      1.90344      7.11032     11.52685        -0.104579      0.105821      0.022575
      4.55923      6.83696     11.37731         0.028987      0.155213     -0.127095
      4.86348      8.81719     14.04738        -0.083672     -0.133749      0.043518
     11.83174      5.90672     14.23702        -0.123971      0.091786      0.027093
      3.06874     10.01870     11.55166        -0.108721     -0.075606      0.012790
      0.37528      9.49030     11.11560         0.048301     -0.013655      0.072271
      3.33982      6.43324     13.63324         0.070665      0.025901      0.070832
      1.45823     14.37383      3.98705         0.027053     -0.122300     -0.130258
      1.63065     12.41105      1.78496        -0.082240      0.123737      0.018724
      4.29306     12.17098      1.63784         0.015152      0.113310     -0.193441
      4.59601     14.13554      4.29848        -0.113818     -0.172406      0.034040
     11.55992     11.21709      4.48920        -0.115289      0.118723      0.008571
      2.79956     15.33242      1.80881        -0.103260     -0.130038     -0.008893
      0.11285     14.78172      1.36566         0.064053     -0.006840      0.068238
      3.07577     11.75325      3.88693         0.080798      0.018856      0.089063
      1.58509     14.37367      8.86246         0.020967     -0.133313     -0.146989
      1.76227     12.40968      6.65536        -0.071523      0.143014      0.038632
      4.42488     12.16791      6.50657         0.008357      0.111028     -0.173323
      4.72193     14.13430      9.17449        -0.108040     -0.164489      0.039658
     11.68947     11.21658      9.36549        -0.115317      0.116683      0.005820
      2.93055     15.32947      6.68488        -0.117645     -0.131459     -0.004553
      0.24108     14.78289      6.23919         0.072004     -0.004258      0.080773
      3.20721     11.75378      8.75915         0.077964      0.016895      0.070884
      1.71518     14.37556     13.73193         0.012660     -0.130929     -0.125195
      1.89432     12.41181     11.52724        -0.090777      0.112349      0.020825
      4.55444     12.16708     11.38207         0.024339      0.111927     -0.183469
      4.85100     14.13611     14.04582        -0.093792     -0.167665      0.045524
     11.81607     11.21845     14.24082        -0.119040      0.117903      0.010669
      3.05995     15.33035     11.55573        -0.087558     -0.113129     -0.012395
      0.37168     14.78331     11.11336         0.042056      0.001217      0.082719
      3.33362     11.75499     13.63299         0.080259      0.013933      0.077565
      7.26006      3.75809      4.15512         0.024657     -0.111670     -0.179561
      7.42764      1.79169      1.94798        -0.109582      0.158207      0.036999
     10.08962      1.55223      1.80237         0.019994      0.132524     -0.152620
     10.39897      3.51380      4.46728        -0.094190     -0.111092      0.019040
      5.76555      0.59507      4.32875        -0.087416      0.116987     -0.013652
      8.59619      4.70923      1.97236        -0.111378     -0.117571      0.003902
      5.91310      4.17177      1.53244         0.074532     -0.015131      0.066265
      8.87628      1.14299      4.05306         0.039765     -0.003081      0.082383
      7.38617      3.75417      9.03133         0.013391     -0.113383     -0.196950
      7.55674      1.78939      6.81952        -0.095721      0.173057      0.044928
     10.21969      1.55022      6.67140         0.012619      0.129090     -0.124124
     10.52246      3.51459      9.34460        -0.080622     -0.123330      0.019875
      5.89265      0.59321      9.20156        -0.104504      0.132709     -0.008315
      8.72321      4.70737      6.84808        -0.122081     -0.120427      0.010579
      6.03930      4.17073      6.40621         0.081804     -0.014419      0.077566
      9.00473      1.14393      8.92536         0.065324      0.005898      0.068211
      7.51801      3.75749     13.89978         0.007027     -0.109690     -0.173084
      7.68896      1.79007     11.69171        -0.110258      0.173223      0.036153
     10.35020      1.55195     11.54657         0.025790      0.121591     -0.131145
     10.65423      3.51625     14.21454        -0.070062     -0.147182      0.044136
      6.02398      0.59598     14.07776        -0.123909      0.134863     -0.001999
      8.85425      4.70883     11.71561        -0.116648     -0.119863      0.009631
      6.16866      4.17225     11.28015         0.084039     -0.019123      0.090871
      9.13266      1.14289     13.79893         0.078646      0.006312      0.080288
      7.26496      9.08915      4.15057         0.029107     -0.151711     -0.129209
      7.44282      7.10988      1.94706        -0.111094      0.106132      0.023850
     10.09787      6.83752      1.80053         0.037529      0.156237     -0.150149
     10.40820      8.81524      4.46659        -0.106301     -0.104635      0.022547
      5.77455      5.90682      4.32482        -0.109512      0.077052      0.011668
      8.60777     10.02052      1.96967        -0.107405     -0.071370      0.012321
      5.91471      9.49035      1.53602         0.063754     -0.020466      0.049754
      8.87993      6.43558      4.05531         0.046916      0.011157      0.074247
      7.39226      9.08839      9.02706         0.035598     -0.156156     -0.151557
      7.56936      7.10849      6.82071        -0.085062      0.134869      0.041136
     10.22644      6.83429      6.67132         0.018198      0.154372     -0.113900
     10.53570      8.81592      9.34003        -0.107172     -0.106521      0.027347
      5.90186      5.90513      9.19642        -0.106884      0.068062      0.013258
      8.73867     10.01903      6.84432        -0.123673     -0.093781      0.023663
      6.04552      9.49246      6.40638         0.070656     -0.025846      0.073784
      9.00785      6.43563      8.92928         0.063559      0.020002      0.050798
      7.52064      9.09183     13.89803         0.017919     -0.152355     -0.113686
      7.70232      7.11041     11.69332        -0.104624      0.104110      0.021949
     10.35811      6.83698     11.54388         0.027555      0.154054     -0.127217
     10.66243      8.81715     14.21387        -0.084990     -0.132898      0.043199
      6.03287      5.90659     14.07054        -0.123179      0.093534      0.026125
      8.86752     10.01878     11.71812        -0.107466     -0.075891      0.011510
      6.17403      9.49032     11.28211         0.050122     -0.014427      0.070245
      9.13864      6.43324     13.79971         0.070558      0.025711      0.070663
      7.25696     14.37392      4.15344         0.029213     -0.123648     -0.129602
      7.42947     12.41112      1.95149        -0.081847      0.122684      0.018034
     10.09195     12.17097      1.80434         0.014147      0.112978     -0.194240
     10.39491     14.13561      4.46486        -0.112952     -0.175237      0.035621
      5.76087     11.21707      4.32278        -0.112902      0.119989      0.007476
      8.59832     15.33244      1.97541        -0.101844     -0.130478     -0.010750
      5.91170     14.78173      1.53218         0.063915     -0.006752      0.067230
      8.87451     11.75318      4.05335         0.082378      0.019213      0.090201
      7.38405     14.37363      9.02903         0.018253     -0.132435     -0.148088
      7.56113     12.40951      6.82180        -0.072238      0.145951      0.039343
     10.22368     12.16791      6.67319         0.008949      0.110511     -0.175846
     10.52084     14.13424      9.34106        -0.109515     -0.162300      0.037942
      5.89076     11.21657      9.19888        -0.118192      0.116821      0.007904
      8.72947     15.32954      6.85127        -0.119572     -0.131943     -0.003181
      6.03976     14.78298      6.40565         0.075273     -0.006184      0.082506
      9.00618     11.75383      8.92569         0.075726      0.015892      0.070119
      7.51400     14.37557     13.89836         0.013711     -0.131432     -0.124619
      7.69326     12.41192     11.69380        -0.092885      0.110714      0.018860
     10.35324     12.16708     11.54840         0.025960      0.112555     -0.182732
     10.64979     14.13610     14.21231        -0.092903     -0.167523      0.045667
      6.01723     11.21850     14.07433        -0.119254      0.116971      0.011429
      8.85872     15.33041     11.72224        -0.086464     -0.112240     -0.013279
      6.17055     14.78330     11.27996         0.041648      0.001472      0.080341
      9.13244     11.75502     13.79938         0.081219      0.013974      0.078141
     11.69115      4.36320      4.97784         0.066506     -0.058001      0.124923
      2.92260      0.94785      2.29427         0.072850      0.064723      0.085816
     11.81729      4.36188      9.85203         0.070281     -0.047528      0.125950
      3.05310      0.94688      7.16574         0.055604      0.056918      0.091789
     11.94915      4.36284     14.72393         0.066923     -0.052047      0.103604
      3.18421      0.94674     12.03942         0.048500      0.060652      0.107363
     11.69039      9.67675      4.97862         0.065109     -0.038512      0.117395
      2.92580      6.24966      2.29543         0.076686      0.039665      0.100182
     11.81765      9.67609      9.85510         0.077928     -0.038600      0.100763
      3.05354      6.24873      7.16878         0.064997      0.043969      0.094097
     11.94542      9.67708     14.72824         0.061906     -0.041613      0.098032
      3.18588      6.24909     12.03889         0.064236      0.037364      0.118440
     11.68866     14.97898      4.97918         0.052310     -0.065509      0.105751
      2.92533     11.56369      2.29245         0.071034      0.048270      0.125276
     11.81461     14.97796      9.85396         0.072204     -0.064198      0.086348
      3.05722     11.56301      7.16432         0.066220      0.047925      0.104009
     11.94491     14.97863     14.72537         0.056018     -0.053658      0.092947
      3.18648     11.56247     12.03822         0.066471      0.056684      0.122836
      5.89234      4.36312      4.81140         0.066225     -0.056050      0.123787
      8.72141      0.94782      2.46075         0.072983      0.065058      0.085896
      6.01845      4.36187      9.68565         0.068399     -0.046732      0.124996
      8.85198      0.94696      7.33226         0.055682      0.054917      0.091066
      6.15034      4.36278     14.55743         0.067885     -0.052484      0.102817
      8.98303      0.94682     12.20580         0.048869      0.060569      0.108479
      5.89154      9.67682      4.81218         0.065163     -0.040541      0.117891
      8.72457      6.24951      2.46197         0.079132      0.043776      0.099934
      6.01882      9.67600      9.68856         0.076614     -0.035373      0.102056
      8.85251      6.24885      7.33516         0.061535      0.040237      0.098158
      6.14655      9.67706     14.56174         0.061791     -0.041096      0.099460
      8.98467      6.24905     12.20537         0.066156      0.039172      0.119195
      5.88979     14.97892      4.81266         0.051144     -0.062701      0.108296
      8.72416     11.56368      2.45885         0.071463      0.048730      0.125825
      6.01574     14.97794      9.68753         0.073059     -0.063868      0.085635
      8.85605     11.56292      7.33088         0.066417      0.051032      0.104091
      6.14610     14.97857     14.55891         0.055810     -0.052735      0.093688
      8.98537     11.56251     12.20460         0.066602      0.056426      0.125108
 -----------------------------------------------------------------------------------
    total drift:                               -0.014569      0.016343     -2.571555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.48021909 eV

  energy  without entropy=    -2067.48021863  energy(sigma->0) =    -2067.48021886

 d Force = 0.1358403E-02[-0.143E-02, 0.414E-02]  d Energy = 0.2076700E-01-0.194E-01
 d Force = 0.5144354E+02[ 0.514E+02, 0.515E+02]  d Ewald  = 0.1003611E+03-0.489E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8688: real time      2.8706


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0799
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23611.38 KBytes
  max/ min on nodes  :       5903.12       5902.59

    ORTHCH:  cpu time      0.8020: real time      0.8029
     LOOP+:  cpu time    117.5538: real time    117.7722


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1091: real time      1.1096
    SETDIJ:  cpu time      1.7447: real time      1.7456
     EDDAV:  cpu time     11.5057: real time     11.5146
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.3429: real time      0.3429
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.7060: real time     14.7163

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.1489465E+00  (-0.3537345E+01)
 number of electron    1296.0000110 magnetization     144.0000002
 augmentation part      229.8184945 magnetization     102.0706514

 Broyden mixing:
  rms(total) = 0.39820E+00    rms(broyden)= 0.39789E+00
  rms(prec ) = 0.42106E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -29059.09987234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5333.99136434
  PAW double counting   =    190336.53426656  -191209.85959663
  entropy T*S    EENTRO =        -0.00000041
  eigenvalues    EBANDS =     -7855.07592673
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.62907670 eV

  energy without entropy =    -2067.62907629  energy(sigma->0) =    -2067.62907650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1201: real time      1.1363
    SETDIJ:  cpu time      1.7468: real time      1.7477
    EDDIAG:  cpu time      2.2986: real time      2.3013
  RMM-DIIS:  cpu time      8.4589: real time      8.4665
    ORTHCH:  cpu time      0.6094: real time      0.6095
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3579: real time      0.3586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5940: real time     14.6223

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) : 0.1401120E+00  (-0.8926763E-01)
 number of electron    1296.0000110 magnetization     144.0000003
 augmentation part      230.5156661 magnetization     101.9454848

 Broyden mixing:
  rms(total) = 0.30906E+00    rms(broyden)= 0.30903E+00
  rms(prec ) = 0.31823E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4770
  0.4770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28986.39126919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.58844956
  PAW double counting   =    190470.21387632  -191341.17508121
  entropy T*S    EENTRO =        -0.00000037
  eigenvalues    EBANDS =     -7925.60562836
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48896475 eV

  energy without entropy =    -2067.48896438  energy(sigma->0) =    -2067.48896456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1290: real time      1.1455
    SETDIJ:  cpu time      1.7536: real time      1.7540
    EDDIAG:  cpu time      2.2993: real time      2.3021
  RMM-DIIS:  cpu time      8.8654: real time      8.8736
    ORTHCH:  cpu time      0.6066: real time      0.6067
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3370: real time      0.3378
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9935: real time     15.0221

 eigenvalue-minimisations  :  3791
 total energy-change (2. order) :-0.1076942E-01  (-0.2848890E-01)
 number of electron    1296.0000111 magnetization     144.0000005
 augmentation part      230.0921271 magnetization     102.0713477

 Broyden mixing:
  rms(total) = 0.24849E+00    rms(broyden)= 0.24845E+00
  rms(prec ) = 0.25586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  1.0456  0.3660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28970.88458900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.13110854
  PAW double counting   =    190533.26568822  -191406.18620652
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -7937.70642361
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.49973416 eV

  energy without entropy =    -2067.49973388  energy(sigma->0) =    -2067.49973402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1376
    SETDIJ:  cpu time      1.7555: real time      1.7560
    EDDIAG:  cpu time      2.3341: real time      2.3361
  RMM-DIIS:  cpu time      9.1607: real time      9.1693
    ORTHCH:  cpu time      0.6204: real time      0.6213
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3372: real time      0.3372
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.3309: real time     15.3599

 eigenvalue-minimisations  :  3964
 total energy-change (2. order) : 0.1290975E-01  (-0.1094951E-01)
 number of electron    1296.0000111 magnetization     144.0000006
 augmentation part      230.5343923 magnetization     102.0387579

 Broyden mixing:
  rms(total) = 0.94329E-01    rms(broyden)= 0.94295E-01
  rms(prec ) = 0.96218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  1.2808  0.7127  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28953.01578924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.10971593
  PAW double counting   =    190574.51982143  -191446.44432399
  entropy T*S    EENTRO =        -0.00000027
  eigenvalues    EBANDS =     -7956.53693677
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48682441 eV

  energy without entropy =    -2067.48682414  energy(sigma->0) =    -2067.48682428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1353
    SETDIJ:  cpu time      1.7477: real time      1.7487
    EDDIAG:  cpu time      2.3413: real time      2.3432
  RMM-DIIS:  cpu time      8.7660: real time      8.7741
    ORTHCH:  cpu time      0.6037: real time      0.6048
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3386: real time      0.3386
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.9201: real time     14.9476

 eigenvalue-minimisations  :  3772
 total energy-change (2. order) :-0.2436219E-04  (-0.1652165E-02)
 number of electron    1296.0000111 magnetization     144.0000007
 augmentation part      230.5082270 magnetization     102.0543645

 Broyden mixing:
  rms(total) = 0.38080E-01    rms(broyden)= 0.38055E-01
  rms(prec ) = 0.40083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  1.1602  1.1602  0.5833  0.3263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28955.21783639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.19461918
  PAW double counting   =    190584.75023237  -191457.09481032
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -7953.99974182
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48684877 eV

  energy without entropy =    -2067.48684849  energy(sigma->0) =    -2067.48684863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1207: real time      1.1361
    SETDIJ:  cpu time      1.7486: real time      1.7494
    EDDIAG:  cpu time      2.3007: real time      2.3025
  RMM-DIIS:  cpu time      8.4784: real time      8.4860
    ORTHCH:  cpu time      0.6035: real time      0.6036
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3651: real time      0.3651
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6194: real time     14.6451

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.6832655E-03  (-0.4478506E-03)
 number of electron    1296.0000111 magnetization     144.0000008
 augmentation part      230.4689912 magnetization     102.0882880

 Broyden mixing:
  rms(total) = 0.30293E-01    rms(broyden)= 0.30273E-01
  rms(prec ) = 0.31216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  1.3328  1.3328  0.3299  0.6212  0.5047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28959.13303813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.50116906
  PAW double counting   =    190584.95794821  -191457.94137708
  entropy T*S    EENTRO =        -0.00000030
  eigenvalues    EBANDS =     -7949.75155575
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48616551 eV

  energy without entropy =    -2067.48616520  energy(sigma->0) =    -2067.48616535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1347: real time      1.1361
    SETDIJ:  cpu time      1.7554: real time      1.7559
    EDDIAG:  cpu time      2.3312: real time      2.3335
  RMM-DIIS:  cpu time      8.7093: real time      8.7169
    ORTHCH:  cpu time      0.6058: real time      0.6065
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3421: real time      0.3421
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.8816: real time     14.8940

 eigenvalue-minimisations  :  3706
 total energy-change (2. order) :-0.2451629E-03  (-0.1940495E-03)
 number of electron    1296.0000111 magnetization     144.0000009
 augmentation part      230.4703774 magnetization     102.0958566

 Broyden mixing:
  rms(total) = 0.24325E-01    rms(broyden)= 0.24304E-01
  rms(prec ) = 0.24770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8722
  1.5955  1.5955  0.7306  0.6364  0.3247  0.3506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28960.44213154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.61412528
  PAW double counting   =    190584.19791091  -191457.30922576
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -7948.42777776
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48641067 eV

  energy without entropy =    -2067.48641037  energy(sigma->0) =    -2067.48641052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1370
    SETDIJ:  cpu time      1.7536: real time      1.7542
    EDDIAG:  cpu time      2.3322: real time      2.3341
  RMM-DIIS:  cpu time      7.9849: real time      7.9916
    ORTHCH:  cpu time      0.6610: real time      0.6611
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3372: real time      0.3377
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.1928: real time     14.2184

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.2264386E-03  (-0.6793488E-04)
 number of electron    1296.0000111 magnetization     144.0000010
 augmentation part      230.4657846 magnetization     102.1023542

 Broyden mixing:
  rms(total) = 0.10754E-01    rms(broyden)= 0.10711E-01
  rms(prec ) = 0.10989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9350
  1.9054  1.3410  1.3410  0.6839  0.6154  0.3290  0.3290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28960.40623320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.56971851
  PAW double counting   =    190578.06604496  -191451.26276574
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -7948.33408984
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48663711 eV

  energy without entropy =    -2067.48663681  energy(sigma->0) =    -2067.48663696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1398: real time      1.1547
    SETDIJ:  cpu time      1.7547: real time      1.7555
    EDDIAG:  cpu time      2.4171: real time      2.4184
  RMM-DIIS:  cpu time      6.8796: real time      6.8856
    ORTHCH:  cpu time      0.5989: real time      0.5990
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     12.7909: real time     12.8138

 eigenvalue-minimisations  :  2647
 total energy-change (2. order) :-0.9952295E-04  (-0.2985399E-04)
 number of electron    1296.0000111 magnetization     144.0000010
 augmentation part      230.4657846 magnetization     102.1023542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.22016124
  Ewald energy   TEWEN  =    -60220.64150730
  -Hartree energ DENC   =    -28958.77013435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.44843237
  PAW double counting   =    190559.65883028  -191432.87008037
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -7949.83447278
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.48673663 eV

  energy without entropy =    -2067.48673634  energy(sigma->0) =    -2067.48673648


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7026       2 -54.7008       3 -54.7009       4 -54.7033       5 -54.7005
       6 -54.7005       7 -54.7022       8 -54.6998       9 -54.6999      10 -54.7018
      11 -54.6998      12 -54.7002      13 -54.7038      14 -54.7006      15 -54.7003
      16 -54.7027      17 -54.7004      18 -54.7009      19 -54.7028      20 -54.7008
      21 -54.7009      22 -54.7034      23 -54.7008      24 -54.7005      25 -54.7023
      26 -54.7000      27 -54.7001      28 -54.7020      29 -54.7000      30 -54.7001
      31 -54.7037      32 -54.7006      33 -54.7001      34 -54.7026      35 -54.7006
      36 -54.7008      37 -77.0426      38 -76.9132      39 -77.0520      40 -76.9101
      41 -77.3368      42 -77.3396      43 -76.8810      44 -76.8770      45 -77.0441
      46 -76.9123      47 -77.0561      48 -76.9087      49 -77.3349      50 -77.3362
      51 -76.8730      52 -76.8797      53 -77.0459      54 -76.9126      55 -77.0546
      56 -76.9067      57 -77.3300      58 -77.3363      59 -76.8672      60 -76.8691
      61 -77.0673      62 -76.9202      63 -77.0576      64 -76.9198      65 -77.3479
      66 -77.3485      67 -76.8606      68 -76.8597      69 -77.0575      70 -76.9109
      71 -77.0639      72 -76.9197      73 -77.3479      74 -77.3405      75 -76.8605
      76 -76.8622      77 -77.0647      78 -76.9196      79 -77.0665      80 -76.9119
      81 -77.3410      82 -77.3474      83 -76.8596      84 -76.8604      85 -77.0556
      86 -76.9098      87 -77.0451      88 -76.9135      89 -77.3377      90 -77.3349
      91 -76.8792      92 -76.8677      93 -77.0527      94 -76.9066      95 -77.0460
      96 -76.9138      97 -77.3398      98 -77.3306      99 -76.8696     100 -76.8807
     101 -77.0564     102 -76.9091     103 -77.0432     104 -76.9130     105 -77.3372
     106 -77.3361     107 -76.8762     108 -76.8727     109 -77.0430     110 -76.9140
     111 -77.0522     112 -76.9100     113 -77.3369     114 -77.3406     115 -76.8811
     116 -76.8770     117 -77.0442     118 -76.9123     119 -77.0562     120 -76.9092
     121 -77.3344     122 -77.3363     123 -76.8735     124 -76.8799     125 -77.0467
     126 -76.9135     127 -77.0547     128 -76.9068     129 -77.3300     130 -77.3370
     131 -76.8672     132 -76.8688     133 -77.0672     134 -76.9210     135 -77.0577
     136 -76.9203     137 -77.3469     138 -77.3486     139 -76.8602     140 -76.8604
     141 -77.0572     142 -76.9115     143 -77.0639     144 -76.9204     145 -77.3476
     146 -77.3414     147 -76.8609     148 -76.8610     149 -77.0649     150 -76.9205
     151 -77.0665     152 -76.9118     153 -77.3411     154 -77.3483     155 -76.8589
     156 -76.8598     157 -77.0557     158 -76.9097     159 -77.0445     160 -76.9128
     161 -77.3377     162 -77.3352     163 -76.8790     164 -76.8673     165 -77.0525
     166 -76.9064     167 -77.0460     168 -76.9136     169 -77.3393     170 -77.3298
     171 -76.8686     172 -76.8810     173 -77.0566     174 -76.9098     175 -77.0427
     176 -76.9128     177 -77.3375     178 -77.3363     179 -76.8764     180 -76.8724
     181 -89.9164     182 -89.9158     183 -89.9148     184 -89.9118     185 -89.9082
     186 -89.9164     187 -89.9133     188 -89.9134     189 -89.9139     190 -89.9139
     191 -89.9139     192 -89.9134     193 -89.9169     194 -89.9145     195 -89.9147
     196 -89.9082     197 -89.9118     198 -89.9169     199 -89.9173     200 -89.9153
     201 -89.9148     202 -89.9120     203 -89.9086     204 -89.9171     205 -89.9133
     206 -89.9142     207 -89.9142     208 -89.9142     209 -89.9149     210 -89.9138
     211 -89.9165     212 -89.9143     213 -89.9152     214 -89.9079     215 -89.9119
     216 -89.9169



 E-fermi :   1.0762     XC(G=0): -10.2981     alpha+bet : -9.3047

 Fermi energy:         1.0762199916

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7061      1.00000
      2     -19.5661      1.00000
      3     -19.5644      1.00000
      4     -19.5371      1.00000
      5     -19.5362      1.00000
      6     -19.4682      1.00000
      7     -19.4682      1.00000
      8     -19.4218      1.00000
      9     -19.4214      1.00000
     10     -19.4211      1.00000
     11     -19.4202      1.00000
     12     -19.4135      1.00000
     13     -19.4129      1.00000
     14     -19.3982      1.00000
     15     -19.3980      1.00000
     16     -19.3964      1.00000
     17     -19.3963      1.00000
     18     -19.3532      1.00000
     19     -19.3527      1.00000
     20     -19.3363      1.00000
     21     -19.3360      1.00000
     22     -19.3343      1.00000
     23     -19.3341      1.00000
     24     -19.2945      1.00000
     25     -19.2942      1.00000
     26     -19.2917      1.00000
     27     -19.2912      1.00000
     28     -19.2647      1.00000
     29     -19.2635      1.00000
     30     -19.2583      1.00000
     31     -19.2533      1.00000
     32     -19.2467      1.00000
     33     -19.2463      1.00000
     34     -19.2445      1.00000
     35     -19.2432      1.00000
     36     -19.1999      1.00000
     37     -18.4087      1.00000
     38     -18.4083      1.00000
     39     -18.3786      1.00000
     40     -18.3774      1.00000
     41     -18.3749      1.00000
     42     -18.3746      1.00000
     43     -18.3280      1.00000
     44     -18.3072      1.00000
     45     -18.3070      1.00000
     46     -18.3039      1.00000
     47     -18.3039      1.00000
     48     -18.2921      1.00000
     49     -18.2917      1.00000
     50     -18.2912      1.00000
     51     -18.2909      1.00000
     52     -18.2791      1.00000
     53     -18.2786      1.00000
     54     -18.2781      1.00000
     55     -18.2778      1.00000
     56     -18.2662      1.00000
     57     -18.2642      1.00000
     58     -18.2141      1.00000
     59     -18.2136      1.00000
     60     -18.2060      1.00000
     61     -18.2058      1.00000
     62     -18.2048      1.00000
     63     -18.2033      1.00000
     64     -18.1889      1.00000
     65     -18.1886      1.00000
     66     -18.1841      1.00000
     67     -18.1841      1.00000
     68     -18.1192      1.00000
     69     -18.1183      1.00000
     70     -18.1097      1.00000
     71     -18.1081      1.00000
     72     -18.1080      1.00000
     73     -18.1078      1.00000
     74     -18.0814      1.00000
     75     -18.0556      1.00000
     76     -18.0553      1.00000
     77     -18.0532      1.00000
     78     -18.0530      1.00000
     79     -18.0379      1.00000
     80     -18.0322      1.00000
     81     -18.0316      1.00000
     82     -18.0244      1.00000
     83     -18.0214      1.00000
     84     -18.0141      1.00000
     85     -18.0139      1.00000
     86     -18.0063      1.00000
     87     -18.0051      1.00000
     88     -18.0040      1.00000
     89     -18.0037      1.00000
     90     -17.9944      1.00000
     91     -17.9940      1.00000
     92     -17.9853      1.00000
     93     -17.9850      1.00000
     94     -17.9820      1.00000
     95     -17.9817      1.00000
     96     -17.9744      1.00000
     97     -17.9741      1.00000
     98     -17.9695      1.00000
     99     -17.9695      1.00000
    100     -17.9660      1.00000
    101     -17.9658      1.00000
    102     -17.9651      1.00000
    103     -17.9644      1.00000
    104     -17.9550      1.00000
    105     -17.9543      1.00000
    106     -17.9492      1.00000
    107     -17.9470      1.00000
    108     -17.9406      1.00000
    109     -17.9404      1.00000
    110     -17.9383      1.00000
    111     -17.9380      1.00000
    112     -17.9311      1.00000
    113     -17.9276      1.00000
    114     -17.9238      1.00000
    115     -17.9216      1.00000
    116     -17.9200      1.00000
    117     -17.9183      1.00000
    118     -17.9165      1.00000
    119     -17.8985      1.00000
    120     -17.8980      1.00000
    121     -17.8978      1.00000
    122     -17.8948      1.00000
    123     -17.8944      1.00000
    124     -17.8943      1.00000
    125     -17.8940      1.00000
    126     -17.8914      1.00000
    127     -17.8889      1.00000
    128     -17.8884      1.00000
    129     -17.8861      1.00000
    130     -17.8829      1.00000
    131     -17.8827      1.00000
    132     -17.8810      1.00000
    133     -17.8806      1.00000
    134     -17.8603      1.00000
    135     -17.8600      1.00000
    136     -17.8424      1.00000
    137     -17.8424      1.00000
    138     -17.8373      1.00000
    139     -17.8373      1.00000
    140     -17.8309      1.00000
    141     -17.8308      1.00000
    142     -17.8250      1.00000
    143     -17.8232      1.00000
    144     -17.7882      1.00000
    145      -6.7999      1.00000
    146      -6.7997      1.00000
    147      -6.7709      1.00000
    148      -6.7696      1.00000
    149      -6.7691      1.00000
    150      -6.7688      1.00000
    151      -6.7609      1.00000
    152      -6.7604      1.00000
    153      -6.7547      1.00000
    154      -6.7538      1.00000
    155      -6.7511      1.00000
    156      -6.7509      1.00000
    157      -6.7466      1.00000
    158      -6.7461      1.00000
    159      -6.7336      1.00000
    160      -6.7330      1.00000
    161      -6.7271      1.00000
    162      -6.7256      1.00000
    163      -6.7193      1.00000
    164      -6.6824      1.00000
    165      -6.6808      1.00000
    166      -6.6726      1.00000
    167      -6.6721      1.00000
    168      -6.6643      1.00000
    169      -6.6640      1.00000
    170      -6.6596      1.00000
    171      -6.6593      1.00000
    172      -6.6101      1.00000
    173      -6.5935      1.00000
    174      -6.5899      1.00000
    175      -6.5898      1.00000
    176      -6.5851      1.00000
    177      -6.5829      1.00000
    178      -6.5828      1.00000
    179      -6.5677      1.00000
    180      -6.5675      1.00000
    181      -5.6393      1.00000
    182      -5.6391      1.00000
    183      -5.6380      1.00000
    184      -5.6376      1.00000
    185      -5.5543      1.00000
    186      -5.5541      1.00000
    187      -5.5536      1.00000
    188      -5.5532      1.00000
    189      -5.5521      1.00000
    190      -5.5473      1.00000
    191      -5.5470      1.00000
    192      -5.5452      1.00000
    193      -5.4887      1.00000
    194      -5.4859      1.00000
    195      -5.4837      1.00000
    196      -5.4827      1.00000
    197      -5.4636      1.00000
    198      -5.4633      1.00000
    199      -5.4629      1.00000
    200      -5.4626      1.00000
    201      -5.4505      1.00000
    202      -5.4424      1.00000
    203      -5.4424      1.00000
    204      -5.4393      1.00000
    205      -5.4392      1.00000
    206      -5.4243      1.00000
    207      -5.4217      1.00000
    208      -5.4135      1.00000
    209      -5.4127      1.00000
    210      -5.4123      1.00000
    211      -5.4116      1.00000
    212      -5.4070      1.00000
    213      -5.4068      1.00000
    214      -5.3743      1.00000
    215      -5.3721      1.00000
    216      -5.3715      1.00000
    217      -5.3710      1.00000
    218      -5.3567      1.00000
    219      -5.3565      1.00000
    220      -5.3425      1.00000
    221      -5.3419      1.00000
    222      -5.3416      1.00000
    223      -5.3400      1.00000
    224      -5.3397      1.00000
    225      -5.3326      1.00000
    226      -5.3259      1.00000
    227      -5.3076      1.00000
    228      -5.2913      1.00000
    229      -5.2910      1.00000
    230      -5.2810      1.00000
    231      -5.2791      1.00000
    232      -5.2790      1.00000
    233      -5.2771      1.00000
    234      -5.2000      1.00000
    235      -5.1983      1.00000
    236      -5.1950      1.00000
    237      -5.1948      1.00000
    238      -5.1883      1.00000
    239      -5.1872      1.00000
    240      -5.1869      1.00000
    241      -5.1866      1.00000
    242      -5.1744      1.00000
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    244      -5.1733      1.00000
    245      -5.1629      1.00000
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    249      -5.1352      1.00000
    250      -5.1350      1.00000
    251      -5.0858      1.00000
    252      -5.0840      1.00000
    253      -5.0613      1.00000
    254      -5.0586      1.00000
    255      -5.0157      1.00000
    256      -5.0155      1.00000
    257      -5.0140      1.00000
    258      -5.0136      1.00000
    259      -5.0057      1.00000
    260      -5.0054      1.00000
    261      -5.0020      1.00000
    262      -5.0018      1.00000
    263      -4.9561      1.00000
    264      -4.9535      1.00000
    265      -4.9507      1.00000
    266      -4.9486      1.00000
    267      -4.9485      1.00000
    268      -4.9371      1.00000
    269      -4.9343      1.00000
    270      -4.9038      1.00000
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    272      -4.8955      1.00000
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    280      -4.8538      1.00000
    281      -4.8537      1.00000
    282      -4.8235      1.00000
    283      -4.8158      1.00000
    284      -4.7330      1.00000
    285      -4.6883      1.00000
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    287      -4.6848      1.00000
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    289      -4.5599      1.00000
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    295      -4.4725      1.00000
    296      -4.4671      1.00000
    297      -4.4643      1.00000
    298      -4.4641      1.00000
    299      -4.4248      1.00000
    300      -4.4248      1.00000
    301      -4.4181      1.00000
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    303      -4.4117      1.00000
    304      -4.4114      1.00000
    305      -4.4032      1.00000
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    307      -4.4014      1.00000
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    310      -4.3986      1.00000
    311      -4.3944      1.00000
    312      -4.3925      1.00000
    313      -4.3287      1.00000
    314      -4.3262      1.00000
    315      -4.3145      1.00000
    316      -4.3144      1.00000
    317      -4.3025      1.00000
    318      -4.2998      1.00000
    319      -4.2977      1.00000
    320      -4.2919      1.00000
    321      -4.2853      1.00000
    322      -4.2684      1.00000
    323      -4.2587      1.00000
    324      -4.2586      1.00000
    325      -4.2317      1.00000
    326      -4.2305      1.00000
    327      -4.2303      1.00000
    328      -4.2279      1.00000
    329      -4.1926      1.00000
    330      -4.1857      1.00000
    331      -4.1664      1.00000
    332      -4.1663      1.00000
    333      -4.1656      1.00000
    334      -4.1636      1.00000
    335      -4.1624      1.00000
    336      -4.1623      1.00000
    337      -4.1602      1.00000
    338      -4.1595      1.00000
    339      -4.1532      1.00000
    340      -4.1455      1.00000
    341      -4.1339      1.00000
    342      -4.1313      1.00000
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 Fermi energy:         1.0762199916

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5007      1.00000
      2     -19.3597      1.00000
      3     -19.3560      1.00000
      4     -19.3302      1.00000
      5     -19.3294      1.00000
      6     -19.2574      1.00000
      7     -19.2573      1.00000
      8     -19.2132      1.00000
      9     -19.2128      1.00000
     10     -19.2106      1.00000
     11     -19.2097      1.00000
     12     -19.2063      1.00000
     13     -19.2058      1.00000
     14     -19.1824      1.00000
     15     -19.1822      1.00000
     16     -19.1804      1.00000
     17     -19.1801      1.00000
     18     -19.1421      1.00000
     19     -19.1416      1.00000
     20     -19.1245      1.00000
     21     -19.1240      1.00000
     22     -19.1217      1.00000
     23     -19.1215      1.00000
     24     -19.0780      1.00000
     25     -19.0778      1.00000
     26     -19.0758      1.00000
     27     -19.0758      1.00000
     28     -19.0511      1.00000
     29     -19.0503      1.00000
     30     -19.0247      1.00000
     31     -19.0237      1.00000
     32     -19.0226      1.00000
     33     -19.0222      1.00000
     34     -19.0218      1.00000
     35     -19.0200      1.00000
     36     -18.9781      1.00000
     37     -18.2672      1.00000
     38     -18.2661      1.00000
     39     -18.2098      1.00000
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    628       2.9312      0.00000
    629       2.9385      0.00000
    630       2.9387      0.00000
    631       2.9528      0.00000
    632       2.9854      0.00000
    633       2.9863      0.00000
    634       3.0029      0.00000
    635       3.0029      0.00000
    636       3.0058      0.00000
    637       3.0059      0.00000
    638       3.0153      0.00000
    639       3.0154      0.00000
    640       3.0156      0.00000
    641       3.0157      0.00000
    642       3.0166      0.00000
    643       3.0167      0.00000
    644       3.0595      0.00000
    645       3.0791      0.00000
    646       3.0807      0.00000
    647       3.1018      0.00000
    648       3.1020      0.00000
    649       3.2816      0.00000
    650       3.2843      0.00000
    651       3.2861      0.00000
    652       3.3551      0.00000
    653       3.3583      0.00000
    654       3.3963      0.00000
    655       3.3964      0.00000
    656       3.3977      0.00000
    657       3.3978      0.00000
    658       3.4024      0.00000
    659       3.4025      0.00000
    660       3.4037      0.00000
    661       3.4037      0.00000
    662       3.4085      0.00000
    663       3.4086      0.00000
    664       3.4276      0.00000
    665       3.4282      0.00000
    666       3.4285      0.00000
    667       3.4295      0.00000
    668       3.4305      0.00000
    669       3.4309      0.00000
    670       3.4318      0.00000
    671       3.4327      0.00000
    672       3.4328      0.00000
    673       3.4329      0.00000
    674       3.4371      0.00000
    675       3.4371      0.00000
    676       3.4412      0.00000
    677       3.4570      0.00000
    678       3.4570      0.00000
    679       3.4893      0.00000
    680       3.4893      0.00000
    681       3.4913      0.00000
    682       3.4914      0.00000
    683       3.4988      0.00000
    684       3.4993      0.00000
    685       3.5002      0.00000
    686       3.5011      0.00000
    687       3.5086      0.00000
    688       3.5156      0.00000
    689       3.5156      0.00000
    690       3.5193      0.00000
    691       3.5193      0.00000
    692       3.5363      0.00000
    693       3.5428      0.00000
    694       3.5618      0.00000
    695       3.5618      0.00000
    696       3.5669      0.00000
    697       3.5670      0.00000
    698       3.5681      0.00000
    699       3.5728      0.00000
    700       3.5729      0.00000
    701       3.5834      0.00000
    702       3.5874      0.00000
    703       3.5953      0.00000
    704       3.5978      0.00000
    705       3.6153      0.00000
    706       3.6170      0.00000
    707       3.6194      0.00000
    708       3.6209      0.00000
    709       3.6309      0.00000
    710       3.6310      0.00000
    711       3.6364      0.00000
    712       3.6364      0.00000
    713       3.6542      0.00000
    714       3.6543      0.00000
    715       3.6559      0.00000
    716       3.6559      0.00000
    717       3.6650      0.00000
    718       3.6670      0.00000
    719       3.6741      0.00000
    720       3.6760      0.00000
    721       3.6768      0.00000
    722       3.6784      0.00000
    723       3.6911      0.00000
    724       3.6912      0.00000
    725       3.7104      0.00000
    726       3.7106      0.00000
    727       3.7169      0.00000
    728       3.7170      0.00000
    729       3.7344      0.00000
    730       3.7384      0.00000
    731       3.7418      0.00000
    732       3.7433      0.00000
    733       3.7454      0.00000
    734       3.7483      0.00000
    735       3.7649      0.00000
    736       3.7650      0.00000
    737       3.7824      0.00000
    738       3.7826      0.00000
    739       3.7880      0.00000
    740       3.7882      0.00000
    741       3.7989      0.00000
    742       3.8024      0.00000
    743       3.8058      0.00000
    744       3.8088      0.00000
    745       3.8103      0.00000
    746       3.8276      0.00000
    747       3.8277      0.00000
    748       3.8546      0.00000
    749       3.8574      0.00000
    750       3.8598      0.00000
    751       3.8661      0.00000
    752       3.8840      0.00000
    753       3.8841      0.00000
    754       3.9188      0.00000
    755       3.9215      0.00000
    756       3.9749      0.00000
    757       6.9298      0.00000
    758       8.0047      0.00000
    759       8.0212      0.00000
    760       8.1016      0.00000
    761       8.1029      0.00000
    762       8.6443      0.00000
    763       8.6445      0.00000
    764       8.9293      0.00000
    765       8.9308      0.00000
    766       8.9455      0.00000
    767       8.9474      0.00000
    768       9.1884      0.00000
    769       9.1885      0.00000
    770       9.3089      0.00000
    771       9.3091      0.00000
    772       9.3224      0.00000
    773       9.3226      0.00000
    774       9.4355      0.00000
    775       9.4357      0.00000
    776       9.7041      0.00000
    777       9.7042      0.00000
    778       9.7122      0.00000
    779       9.7125      0.00000
    780       9.8941      0.00000
    781       9.8942      0.00000
    782       9.9078      0.00000
    783       9.9080      0.00000
    784      10.0667      0.00000
    785      10.0719      0.00000
    786      10.1213      0.00000
    787      10.1249      0.00000
    788      10.2993      0.00000
    789      10.3016      0.00000
    790      10.3020      0.00000
    791      10.3029      0.00000
    792      10.6309      0.00000
    793      10.6313      0.00000
    794      10.6342      0.00000
    795      10.6347      0.00000
    796      10.9690      0.00000
    797      10.9724      0.00000
    798      10.9726      0.00000
    799      10.9731      0.00000
    800      10.9749      0.00000
    801      10.9751      0.00000
    802      10.9755      0.00000
    803      11.0404      0.00000
    804      11.0445      0.00000
    805      11.0465      0.00000
    806      11.0508      0.00000
    807      11.1097      0.00000
    808      11.1101      0.00000
    809      11.1147      0.00000
    810      11.1148      0.00000
    811      11.1474      0.00000
    812      11.1475      0.00000
    813      11.1509      0.00000
    814      11.1513      0.00000
    815      11.1519      0.00000
    816      11.1594      0.00000
    817      11.2588      0.00000
    818      11.2607      0.00000
    819      11.2628      0.00000
    820      11.2637      0.00000
    821      11.2688      0.00000
    822      11.2722      0.00000
    823      11.3155      0.00000
    824      11.3156      0.00000
    825      11.3262      0.00000
    826      11.3264      0.00000
    827      11.3288      0.00000
    828      11.3290      0.00000
    829      11.3354      0.00000
    830      11.3372      0.00000
    831      11.3379      0.00000
    832      11.3402      0.00000
    833      11.4125      0.00000
    834      11.4591      0.00000
    835      11.4592      0.00000
    836      11.4856      0.00000
    837      11.5425      0.00000
    838      11.5428      0.00000
    839      11.5502      0.00000
    840      11.5505      0.00000
    841      11.5969      0.00000
    842      11.5971      0.00000
    843      11.5989      0.00000
    844      11.5991      0.00000
    845      11.6325      0.00000
    846      11.6330      0.00000
    847      11.6401      0.00000
    848      11.6427      0.00000
    849      11.6533      0.00000
    850      11.6554      0.00000
    851      11.7031      0.00000
    852      11.7113      0.00000
    853      11.7140      0.00000
    854      11.7171      0.00000
    855      11.7219      0.00000
    856      11.7224      0.00000
    857      11.7724      0.00000
    858      11.7726      0.00000
    859      11.7912      0.00000
    860      11.7916      0.00000
    861      11.7959      0.00000
    862      11.7961      0.00000
    863      11.8008      0.00000
    864      11.8010      0.00000
    865      11.8581      0.00000
    866      11.8663      0.00000
    867      11.8684      0.00000
    868      11.8713      0.00000
    869      11.8893      0.00000
    870      11.9256      0.00000
    871      11.9305      0.00000
    872      11.9938      0.00000
    873      11.9974      0.00000
    874      12.0346      0.00000
    875      12.0347      0.00000
    876      12.1063      0.00000
    877      12.1135      0.00000
    878      12.2090      0.00000
    879      12.2091      0.00000
    880      12.2136      0.00000
    881      12.2137      0.00000
    882      12.2587      0.00000
    883      12.2608      0.00000
    884      12.2609      0.00000
    885      12.4191      0.00000
    886      12.4191      0.00000
    887      12.4985      0.00000
    888      12.5596      0.00000
    889      12.5598      0.00000
    890      12.6083      0.00000
    891      12.6218      0.00000
    892      12.6375      0.00000
    893      12.6417      0.00000
    894      12.6464      0.00000
    895      12.6549      0.00000
    896      12.6757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.638  -0.068  -0.087  -0.051  -0.114 -11.030  -0.065  -0.084
 -0.068 -10.914   0.082  -0.137  -0.012  -0.065 -11.297   0.079
 -0.087   0.082 -10.549   0.049   0.110  -0.084   0.079 -10.944
 -0.051  -0.137   0.049 -10.757   0.060  -0.049  -0.133   0.048
 -0.114  -0.012   0.110   0.060 -10.721  -0.110  -0.012   0.107
-11.030  -0.065  -0.084  -0.049  -0.110 -11.384  -0.063  -0.080
 -0.065 -11.297   0.079  -0.133  -0.012  -0.063 -11.642   0.077
 -0.084   0.079 -10.944   0.048   0.107  -0.080   0.077 -11.301
 -0.049  -0.133   0.048 -11.145   0.059  -0.047  -0.129   0.047
 -0.110  -0.012   0.107   0.059 -11.110  -0.106  -0.013   0.103
 -0.001   0.004   0.003   0.006   0.003  -0.002   0.004   0.002
 -0.003   0.007   0.006   0.012   0.004  -0.004   0.008   0.005
  0.024  -0.022   0.010   0.010   0.039   0.024  -0.022   0.010
  0.010   0.017   0.051  -0.007  -0.003   0.009   0.017   0.051
  0.038   0.010  -0.013  -0.028  -0.008   0.038   0.009  -0.013
  0.027  -0.029   0.014   0.013   0.051   0.028  -0.030   0.014
  0.013   0.021   0.064  -0.009  -0.004   0.013   0.021   0.064
  0.048   0.013  -0.014  -0.038  -0.013   0.048   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.685   0.062   0.251   0.122   0.062  -8.182   0.061   0.242
  0.062  -7.518  -0.064  -0.014   0.003   0.061  -8.020  -0.062
  0.251  -0.064  -7.835  -0.005  -0.163   0.242  -0.062  -8.328
  0.122  -0.014  -0.005  -7.572  -0.099   0.119  -0.014  -0.004
  0.062   0.003  -0.163  -0.099  -7.594   0.060   0.004  -0.158
 -8.182   0.061   0.242   0.119   0.060  -8.637   0.059   0.234
  0.061  -8.020  -0.062  -0.014   0.004   0.059  -8.480  -0.060
  0.242  -0.062  -8.328  -0.004  -0.158   0.234  -0.060  -8.778
  0.119  -0.014  -0.004  -8.072  -0.095   0.115  -0.013  -0.004
  0.060   0.004  -0.158  -0.095  -8.094   0.059   0.004  -0.152
  0.063  -0.017   0.009   0.013  -0.044   0.063  -0.017   0.009
  0.122  -0.033   0.018   0.025  -0.088   0.122  -0.032   0.018
 -0.010   0.032  -0.014  -0.008  -0.045  -0.008   0.029  -0.013
 -0.008  -0.006  -0.036   0.029   0.003  -0.007  -0.005  -0.032
 -0.026  -0.008   0.007   0.037   0.026  -0.023  -0.007   0.006
 -0.017   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.048   0.037   0.003  -0.009  -0.006  -0.044
 -0.034  -0.010   0.012   0.048   0.032  -0.030  -0.009   0.011
 total augmentation occupancy for first ion, spin component:           1
 10.341   0.110   2.415  -1.502   1.859  -8.783   0.040  -1.642   1.836  -1.388  -0.586   0.099  -0.671  -0.202  -0.995   0.101
  0.110  10.684   0.061  -0.234  -2.528   0.039  -8.450  -0.281   0.286   2.561  -0.049  -0.011   0.791  -0.392  -0.087  -0.112
  2.415   0.061   9.138  -1.796  -1.652  -1.639  -0.281  -8.105   1.515   1.067   0.056  -0.043  -0.113  -1.258  -0.059   0.022
 -1.502  -0.234  -1.796  10.115   0.584   1.835   0.283   1.514  -8.015  -0.801  -0.339   0.032   0.011   0.451   0.758  -0.005
  1.859  -2.528  -1.652   0.584  10.932  -1.389   2.559   1.073  -0.799  -9.103   0.549  -0.039  -1.099   0.185   0.204   0.165
 -8.783   0.039  -1.639   1.835  -1.389   8.476  -0.187   0.954  -2.169   1.006   0.614  -0.116   0.694   0.182   1.104  -0.103
  0.040  -8.450  -0.281   0.283   2.559  -0.187   7.523   0.492  -0.347  -2.619   0.058   0.005  -0.829   0.425   0.090   0.129
 -1.642  -0.281  -8.105   1.514   1.073   0.954   0.492   8.258  -1.310  -0.535  -0.068   0.042   0.135   1.375  -0.036  -0.026
  1.836   0.286   1.515  -8.015  -0.799  -2.169  -0.347  -1.310   7.201   1.031   0.374  -0.053  -0.003  -0.479  -0.824   0.001
 -1.388   2.561   1.067  -0.801  -9.103   1.006  -2.619  -0.535   1.031   8.542  -0.632   0.072   1.157  -0.165  -0.274  -0.187
 -0.586  -0.049   0.056  -0.339   0.549   0.614   0.058  -0.068   0.374  -0.632   3.256  -0.608   0.104   0.018  -0.020  -0.020
  0.099  -0.011  -0.043   0.032  -0.039  -0.116   0.005   0.042  -0.053   0.072  -0.608   0.141  -0.023   0.000   0.003   0.005
 -0.671   0.791  -0.113   0.011  -1.099   0.694  -0.829   0.135  -0.003   1.157   0.104  -0.023   0.597   0.000   0.055  -0.100
 -0.202  -0.392  -1.258   0.451   0.185   0.182   0.425   1.375  -0.479  -0.165   0.018   0.000   0.000   0.505   0.052  -0.001
 -0.995  -0.087  -0.059   0.758   0.204   1.104   0.090  -0.036  -0.824  -0.274  -0.020   0.003   0.055   0.052   0.441  -0.008
  0.101  -0.112   0.022  -0.005   0.165  -0.103   0.129  -0.026   0.001  -0.187  -0.020   0.005  -0.100  -0.001  -0.008   0.020
  0.009   0.060   0.207  -0.052  -0.015  -0.011  -0.070  -0.238   0.064   0.015  -0.001   0.000  -0.001  -0.086  -0.008   0.000
  0.170  -0.001  -0.025  -0.116  -0.035  -0.198  -0.003   0.030   0.138   0.053   0.007  -0.001  -0.009  -0.008  -0.078   0.001
 total augmentation occupancy for first ion, spin component:           2
  7.106   0.376   2.971  -0.133   2.182  -4.627  -0.265  -2.306   0.188  -1.752   0.011  -0.026  -0.277  -0.196  -0.179   0.025
  0.376   8.936  -0.459  -0.051  -1.325  -0.268  -6.015   0.333   0.064   1.118  -0.047  -0.014   0.280  -0.119  -0.099  -0.009
  2.971  -0.459   5.349  -1.742  -2.044  -2.307   0.325  -3.273   1.435   1.555  -0.051  -0.017  -0.055  -0.317  -0.191   0.008
 -0.133  -0.051  -1.742   8.209   0.045   0.196   0.063   1.431  -5.439  -0.118  -0.055  -0.029   0.001   0.246   0.211  -0.006
  2.182  -1.325  -2.044   0.045   8.146  -1.759   1.117   1.563  -0.113  -5.442   0.076   0.066  -0.402   0.144  -0.021   0.022
 -4.627  -0.268  -2.307   0.196  -1.759   2.868   0.197   1.821  -0.167   1.393  -0.020   0.022   0.196   0.149   0.103  -0.017
 -0.265  -6.015   0.325   0.063   1.117   0.197   3.944  -0.254  -0.064  -0.901   0.036   0.011  -0.199   0.079   0.072   0.007
 -2.306   0.333  -3.273   1.431   1.563   1.821  -0.254   1.803  -1.147  -1.225   0.037   0.012   0.037   0.202   0.168  -0.007
  0.188   0.064   1.435  -5.439  -0.113  -0.167  -0.064  -1.147   3.510   0.105   0.027   0.021  -0.002  -0.177  -0.140   0.004
 -1.752   1.118   1.555  -0.118  -5.442   1.393  -0.901  -1.225   0.105   3.522  -0.037  -0.049   0.285  -0.111   0.030  -0.017
  0.011  -0.047  -0.051  -0.055   0.076  -0.020   0.036   0.037   0.027  -0.037  -0.108   0.063  -0.014   0.002  -0.001   0.003
 -0.026  -0.014  -0.017  -0.029   0.066   0.022   0.011   0.012   0.021  -0.049   0.063  -0.013   0.002   0.002   0.001  -0.001
 -0.277   0.280  -0.055   0.001  -0.402   0.196  -0.199   0.037  -0.002   0.285  -0.014   0.002   0.046  -0.001   0.004  -0.002
 -0.196  -0.119  -0.317   0.246   0.144   0.149   0.079   0.202  -0.177  -0.111   0.002   0.002  -0.001   0.037   0.019  -0.001
 -0.179  -0.099  -0.191   0.211  -0.021   0.103   0.072   0.168  -0.140   0.030  -0.001   0.001   0.004   0.019   0.016  -0.000
  0.025  -0.009   0.008  -0.006   0.022  -0.017   0.007  -0.007   0.004  -0.017   0.003  -0.001  -0.002  -0.001  -0.000   0.000
  0.009   0.003   0.011  -0.006  -0.008  -0.008  -0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.001   0.001   0.002  -0.001   0.016   0.003  -0.001  -0.003   0.000  -0.011   0.002  -0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.496   0.776   6.004   7.276
    2        0.496   0.775   6.003   7.274
    3        0.496   0.775   6.003   7.275
    4        0.496   0.775   6.003   7.274
    5        0.496   0.775   6.003   7.273
    6        0.495   0.772   6.000   7.267
    7        0.496   0.774   6.002   7.272
    8        0.496   0.774   6.001   7.271
    9        0.495   0.772   5.999   7.266
   10        0.496   0.774   6.002   7.272
   11        0.496   0.774   6.002   7.272
   12        0.495   0.772   6.000   7.266
   13        0.496   0.775   6.003   7.274
   14        0.496   0.775   6.003   7.274
   15        0.495   0.773   6.000   7.268
   16        0.497   0.776   6.004   7.277
   17        0.496   0.775   6.003   7.274
   18        0.496   0.775   6.004   7.275
   19        0.497   0.776   6.004   7.277
   20        0.496   0.775   6.003   7.274
   21        0.496   0.775   6.004   7.275
   22        0.496   0.775   6.003   7.274
   23        0.496   0.775   6.003   7.274
   24        0.495   0.772   6.000   7.267
   25        0.496   0.774   6.002   7.272
   26        0.496   0.774   6.002   7.272
   27        0.495   0.772   6.000   7.267
   28        0.496   0.774   6.002   7.272
   29        0.496   0.774   6.002   7.272
   30        0.495   0.772   6.000   7.266
   31        0.496   0.775   6.003   7.274
   32        0.496   0.775   6.003   7.274
   33        0.495   0.772   6.000   7.267
   34        0.497   0.776   6.004   7.277
   35        0.496   0.775   6.003   7.274
   36        0.496   0.775   6.003   7.275
   37        1.600   3.541   0.000   5.140
   38        1.599   3.543   0.000   5.142
   39        1.600   3.541   0.000   5.140
   40        1.599   3.543   0.000   5.141
   41        1.600   3.553   0.000   5.152
   42        1.600   3.552   0.000   5.152
   43        1.597   3.556   0.000   5.153
   44        1.597   3.556   0.000   5.153
   45        1.600   3.541   0.000   5.140
   46        1.599   3.544   0.000   5.142
   47        1.599   3.541   0.000   5.141
   48        1.599   3.542   0.000   5.141
   49        1.600   3.553   0.000   5.153
   50        1.600   3.553   0.000   5.152
   51        1.597   3.555   0.000   5.152
   52        1.597   3.556   0.000   5.153
   53        1.600   3.541   0.000   5.141
   54        1.599   3.543   0.000   5.142
   55        1.599   3.541   0.000   5.140
   56        1.599   3.543   0.000   5.142
   57        1.600   3.553   0.000   5.153
   58        1.600   3.553   0.000   5.153
   59        1.597   3.555   0.000   5.152
   60        1.597   3.555   0.000   5.152
   61        1.599   3.541   0.000   5.141
   62        1.599   3.544   0.000   5.143
   63        1.599   3.541   0.000   5.140
   64        1.599   3.545   0.000   5.143
   65        1.600   3.551   0.000   5.151
   66        1.600   3.550   0.000   5.150
   67        1.597   3.555   0.000   5.152
   68        1.597   3.555   0.000   5.152
   69        1.599   3.541   0.000   5.140
   70        1.599   3.543   0.000   5.142
   71        1.599   3.541   0.000   5.140
   72        1.599   3.544   0.000   5.142
   73        1.600   3.550   0.000   5.150
   74        1.600   3.551   0.000   5.151
   75        1.597   3.555   0.000   5.152
   76        1.597   3.555   0.000   5.152
   77        1.599   3.541   0.000   5.141
   78        1.599   3.545   0.000   5.143
   79        1.599   3.541   0.000   5.141
   80        1.599   3.543   0.000   5.142
   81        1.600   3.551   0.000   5.151
   82        1.600   3.551   0.000   5.151
   83        1.597   3.555   0.000   5.152
   84        1.597   3.555   0.000   5.152
   85        1.600   3.541   0.000   5.140
   86        1.599   3.542   0.000   5.141
   87        1.600   3.541   0.000   5.140
   88        1.599   3.543   0.000   5.142
   89        1.600   3.553   0.000   5.153
   90        1.600   3.553   0.000   5.152
   91        1.597   3.556   0.000   5.153
   92        1.597   3.555   0.000   5.152
   93        1.600   3.541   0.000   5.140
   94        1.599   3.543   0.000   5.142
   95        1.600   3.541   0.000   5.141
   96        1.599   3.543   0.000   5.142
   97        1.600   3.552   0.000   5.152
   98        1.600   3.553   0.000   5.153
   99        1.597   3.555   0.000   5.152
  100        1.597   3.556   0.000   5.153
  101        1.600   3.541   0.000   5.141
  102        1.599   3.542   0.000   5.141
  103        1.600   3.540   0.000   5.140
  104        1.599   3.543   0.000   5.142
  105        1.600   3.553   0.000   5.152
  106        1.600   3.553   0.000   5.152
  107        1.597   3.556   0.000   5.153
  108        1.597   3.555   0.000   5.152
  109        1.600   3.540   0.000   5.140
  110        1.599   3.543   0.000   5.142
  111        1.600   3.541   0.000   5.140
  112        1.599   3.543   0.000   5.141
  113        1.600   3.553   0.000   5.152
  114        1.600   3.553   0.000   5.152
  115        1.597   3.556   0.000   5.153
  116        1.597   3.556   0.000   5.153
  117        1.600   3.541   0.000   5.140
  118        1.599   3.543   0.000   5.142
  119        1.599   3.541   0.000   5.141
  120        1.599   3.542   0.000   5.141
  121        1.600   3.553   0.000   5.152
  122        1.600   3.552   0.000   5.152
  123        1.597   3.555   0.000   5.152
  124        1.597   3.556   0.000   5.153
  125        1.600   3.541   0.000   5.141
  126        1.599   3.543   0.000   5.142
  127        1.599   3.541   0.000   5.140
  128        1.599   3.543   0.000   5.142
  129        1.600   3.553   0.000   5.153
  130        1.600   3.553   0.000   5.153
  131        1.597   3.555   0.000   5.152
  132        1.597   3.555   0.000   5.152
  133        1.599   3.541   0.000   5.141
  134        1.599   3.544   0.000   5.143
  135        1.599   3.541   0.000   5.140
  136        1.599   3.545   0.000   5.143
  137        1.600   3.551   0.000   5.151
  138        1.600   3.550   0.000   5.150
  139        1.597   3.555   0.000   5.152
  140        1.597   3.555   0.000   5.152
  141        1.599   3.541   0.000   5.140
  142        1.599   3.543   0.000   5.142
  143        1.599   3.541   0.000   5.141
  144        1.599   3.544   0.000   5.143
  145        1.600   3.550   0.000   5.150
  146        1.600   3.551   0.000   5.151
  147        1.597   3.555   0.000   5.152
  148        1.597   3.555   0.000   5.152
  149        1.599   3.541   0.000   5.141
  150        1.599   3.545   0.000   5.143
  151        1.599   3.541   0.000   5.141
  152        1.599   3.543   0.000   5.142
  153        1.600   3.551   0.000   5.151
  154        1.600   3.551   0.000   5.151
  155        1.597   3.555   0.000   5.152
  156        1.597   3.555   0.000   5.152
  157        1.600   3.541   0.000   5.140
  158        1.599   3.542   0.000   5.141
  159        1.600   3.541   0.000   5.140
  160        1.599   3.543   0.000   5.142
  161        1.600   3.553   0.000   5.153
  162        1.600   3.553   0.000   5.153
  163        1.597   3.556   0.000   5.153
  164        1.597   3.555   0.000   5.152
  165        1.600   3.541   0.000   5.140
  166        1.599   3.543   0.000   5.142
  167        1.600   3.541   0.000   5.141
  168        1.599   3.543   0.000   5.142
  169        1.600   3.552   0.000   5.152
  170        1.600   3.553   0.000   5.153
  171        1.597   3.555   0.000   5.152
  172        1.597   3.556   0.000   5.153
  173        1.600   3.541   0.000   5.141
  174        1.599   3.543   0.000   5.141
  175        1.600   3.540   0.000   5.140
  176        1.599   3.543   0.000   5.142
  177        1.600   3.552   0.000   5.152
  178        1.600   3.553   0.000   5.152
  179        1.597   3.556   0.000   5.153
  180        1.597   3.555   0.000   5.152
  181        0.660   1.024   0.000   1.684
  182        0.660   1.025   0.000   1.685
  183        0.660   1.024   0.000   1.685
  184        0.660   1.026   0.000   1.686
  185        0.661   1.026   0.000   1.687
  186        0.660   1.024   0.000   1.685
  187        0.660   1.025   0.000   1.685
  188        0.660   1.025   0.000   1.685
  189        0.660   1.025   0.000   1.685
  190        0.660   1.024   0.000   1.684
  191        0.660   1.024   0.000   1.684
  192        0.660   1.025   0.000   1.685
  193        0.660   1.024   0.000   1.685
  194        0.660   1.025   0.000   1.685
  195        0.660   1.025   0.000   1.685
  196        0.661   1.026   0.000   1.686
  197        0.660   1.026   0.000   1.686
  198        0.660   1.024   0.000   1.684
  199        0.660   1.024   0.000   1.684
  200        0.660   1.025   0.000   1.685
  201        0.660   1.024   0.000   1.685
  202        0.660   1.026   0.000   1.686
  203        0.661   1.026   0.000   1.687
  204        0.660   1.024   0.000   1.684
  205        0.660   1.025   0.000   1.685
  206        0.660   1.025   0.000   1.685
  207        0.660   1.024   0.000   1.684
  208        0.660   1.024   0.000   1.684
  209        0.660   1.024   0.000   1.684
  210        0.660   1.025   0.000   1.685
  211        0.660   1.025   0.000   1.685
  212        0.660   1.025   0.000   1.685
  213        0.660   1.025   0.000   1.685
  214        0.661   1.026   0.000   1.687
  215        0.660   1.026   0.000   1.686
  216        0.660   1.024   0.000   1.684
--------------------------------------------------
tot        271.840 575.672 216.0741063.586



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.274   3.364
    2        0.020   0.070   3.277   3.367
    3        0.020   0.070   3.276   3.366
    4        0.020   0.070   3.275   3.365
    5        0.020   0.070   3.277   3.367
    6        0.020   0.070   3.282   3.372
    7        0.020   0.070   3.282   3.371
    8        0.020   0.070   3.284   3.374
    9        0.020   0.070   3.286   3.376
   10        0.020   0.070   3.281   3.371
   11        0.020   0.070   3.283   3.373
   12        0.020   0.070   3.285   3.375
   13        0.020   0.070   3.275   3.365
   14        0.020   0.070   3.277   3.367
   15        0.020   0.070   3.282   3.371
   16        0.020   0.070   3.274   3.364
   17        0.020   0.070   3.277   3.367
   18        0.020   0.070   3.276   3.366
   19        0.020   0.070   3.274   3.364
   20        0.020   0.070   3.277   3.366
   21        0.020   0.070   3.276   3.366
   22        0.020   0.070   3.275   3.365
   23        0.020   0.070   3.277   3.367
   24        0.020   0.070   3.282   3.372
   25        0.020   0.070   3.282   3.371
   26        0.020   0.070   3.283   3.373
   27        0.020   0.070   3.285   3.375
   28        0.020   0.070   3.281   3.371
   29        0.020   0.070   3.283   3.373
   30        0.020   0.070   3.285   3.375
   31        0.020   0.070   3.275   3.365
   32        0.020   0.070   3.277   3.367
   33        0.020   0.070   3.282   3.372
   34        0.020   0.070   3.274   3.364
   35        0.020   0.070   3.277   3.367
   36        0.020   0.070   3.276   3.366
   37        0.006   0.108   0.000   0.115
   38        0.007   0.112   0.000   0.119
   39        0.006   0.109   0.000   0.115
   40        0.007   0.109   0.000   0.116
   41        0.008   0.034   0.000   0.042
   42        0.008   0.034   0.000   0.042
   43        0.011   0.119   0.000   0.131
   44        0.011   0.121   0.000   0.132
   45        0.006   0.108   0.000   0.115
   46        0.007   0.112   0.000   0.119
   47        0.006   0.109   0.000   0.115
   48        0.007   0.110   0.000   0.117
   49        0.008   0.034   0.000   0.043
   50        0.008   0.034   0.000   0.042
   51        0.011   0.120   0.000   0.131
   52        0.011   0.120   0.000   0.132
   53        0.006   0.108   0.000   0.114
   54        0.007   0.111   0.000   0.118
   55        0.006   0.109   0.000   0.116
   56        0.007   0.109   0.000   0.116
   57        0.008   0.034   0.000   0.042
   58        0.008   0.033   0.000   0.042
   59        0.011   0.120   0.000   0.131
   60        0.011   0.121   0.000   0.132
   61        0.006   0.106   0.000   0.112
   62        0.007   0.110   0.000   0.117
   63        0.006   0.106   0.000   0.112
   64        0.007   0.110   0.000   0.116
   65        0.008   0.031   0.000   0.039
   66        0.008   0.031   0.000   0.040
   67        0.011   0.120   0.000   0.132
   68        0.011   0.120   0.000   0.132
   69        0.006   0.106   0.000   0.112
   70        0.007   0.110   0.000   0.117
   71        0.006   0.105   0.000   0.112
   72        0.007   0.110   0.000   0.117
   73        0.008   0.031   0.000   0.040
   74        0.008   0.031   0.000   0.040
   75        0.011   0.120   0.000   0.131
   76        0.011   0.120   0.000   0.132
   77        0.006   0.105   0.000   0.112
   78        0.007   0.110   0.000   0.117
   79        0.006   0.106   0.000   0.112
   80        0.007   0.110   0.000   0.117
   81        0.008   0.031   0.000   0.040
   82        0.008   0.031   0.000   0.039
   83        0.011   0.120   0.000   0.132
   84        0.011   0.120   0.000   0.131
   85        0.006   0.109   0.000   0.116
   86        0.007   0.110   0.000   0.117
   87        0.006   0.108   0.000   0.115
   88        0.007   0.111   0.000   0.118
   89        0.008   0.033   0.000   0.042
   90        0.008   0.034   0.000   0.043
   91        0.011   0.120   0.000   0.132
   92        0.011   0.120   0.000   0.131
   93        0.006   0.109   0.000   0.115
   94        0.007   0.109   0.000   0.116
   95        0.006   0.108   0.000   0.114
   96        0.007   0.112   0.000   0.119
   97        0.008   0.034   0.000   0.042
   98        0.008   0.034   0.000   0.042
   99        0.011   0.121   0.000   0.132
  100        0.011   0.119   0.000   0.131
  101        0.006   0.108   0.000   0.115
  102        0.007   0.109   0.000   0.116
  103        0.006   0.108   0.000   0.115
  104        0.007   0.112   0.000   0.119
  105        0.008   0.034   0.000   0.042
  106        0.008   0.034   0.000   0.042
  107        0.011   0.121   0.000   0.132
  108        0.011   0.120   0.000   0.131
  109        0.006   0.108   0.000   0.115
  110        0.007   0.112   0.000   0.119
  111        0.006   0.109   0.000   0.115
  112        0.007   0.109   0.000   0.116
  113        0.008   0.034   0.000   0.042
  114        0.008   0.034   0.000   0.042
  115        0.011   0.119   0.000   0.131
  116        0.011   0.121   0.000   0.132
  117        0.006   0.108   0.000   0.115
  118        0.007   0.112   0.000   0.119
  119        0.006   0.109   0.000   0.115
  120        0.007   0.110   0.000   0.117
  121        0.008   0.034   0.000   0.043
  122        0.008   0.034   0.000   0.042
  123        0.011   0.120   0.000   0.131
  124        0.011   0.120   0.000   0.132
  125        0.006   0.108   0.000   0.114
  126        0.007   0.111   0.000   0.118
  127        0.006   0.109   0.000   0.116
  128        0.007   0.109   0.000   0.116
  129        0.008   0.034   0.000   0.042
  130        0.008   0.034   0.000   0.042
  131        0.011   0.120   0.000   0.131
  132        0.011   0.121   0.000   0.132
  133        0.006   0.106   0.000   0.112
  134        0.007   0.110   0.000   0.117
  135        0.006   0.106   0.000   0.112
  136        0.007   0.110   0.000   0.117
  137        0.008   0.031   0.000   0.039
  138        0.008   0.031   0.000   0.040
  139        0.011   0.120   0.000   0.132
  140        0.011   0.120   0.000   0.132
  141        0.006   0.106   0.000   0.112
  142        0.007   0.110   0.000   0.117
  143        0.006   0.105   0.000   0.112
  144        0.007   0.110   0.000   0.117
  145        0.008   0.031   0.000   0.040
  146        0.008   0.031   0.000   0.040
  147        0.011   0.120   0.000   0.131
  148        0.011   0.120   0.000   0.132
  149        0.006   0.105   0.000   0.112
  150        0.007   0.110   0.000   0.117
  151        0.006   0.106   0.000   0.112
  152        0.007   0.110   0.000   0.117
  153        0.008   0.031   0.000   0.040
  154        0.008   0.031   0.000   0.039
  155        0.011   0.120   0.000   0.132
  156        0.011   0.120   0.000   0.131
  157        0.006   0.109   0.000   0.116
  158        0.007   0.110   0.000   0.117
  159        0.006   0.108   0.000   0.115
  160        0.007   0.111   0.000   0.118
  161        0.008   0.034   0.000   0.042
  162        0.008   0.034   0.000   0.043
  163        0.011   0.120   0.000   0.132
  164        0.011   0.120   0.000   0.131
  165        0.006   0.109   0.000   0.115
  166        0.007   0.109   0.000   0.116
  167        0.006   0.108   0.000   0.114
  168        0.007   0.112   0.000   0.119
  169        0.008   0.034   0.000   0.042
  170        0.008   0.034   0.000   0.042
  171        0.011   0.121   0.000   0.132
  172        0.011   0.119   0.000   0.131
  173        0.006   0.108   0.000   0.115
  174        0.007   0.109   0.000   0.116
  175        0.006   0.108   0.000   0.115
  176        0.007   0.112   0.000   0.119
  177        0.008   0.034   0.000   0.042
  178        0.008   0.034   0.000   0.042
  179        0.011   0.121   0.000   0.132
  180        0.011   0.120   0.000   0.131
  181        0.011   0.026   0.000   0.036
  182        0.011   0.026   0.000   0.036
  183        0.011   0.026   0.000   0.036
  184        0.011   0.026   0.000   0.037
  185        0.011   0.026   0.000   0.036
  186        0.011   0.026   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.026   0.000   0.036
  194        0.011   0.026   0.000   0.036
  195        0.011   0.026   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.037
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.026   0.000   0.036
  201        0.011   0.026   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.026   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.026   0.000   0.036
  212        0.011   0.026   0.000   0.036
  213        0.011   0.026   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.037
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.296  16.788 118.045 137.128

    CHARGE:  cpu time      0.1088: real time      0.1088
    FORLOC:  cpu time      0.0234: real time      0.0234
    FORNL :  cpu time      1.0087: real time      1.0091
    STRESS:  cpu time      7.3180: real time      7.3234
    FORCOR:  cpu time      1.1228: real time      1.1233
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.22016  3255.22016  3255.22016
  Ewald  -22846.88757-17916.67372-19457.98048    -0.02841     0.03441   990.07839
  Hartree  8307.86316 10551.18546 10099.88713    -0.10646    -0.06817   500.35021
  E(xc)   -6627.98612 -6630.69514 -6630.35491    -0.00124    -0.00029     4.61050
  Local   -4425.07326-11567.84368 -9560.99162     0.15046     0.06468 -1579.92953
  n-local -2831.91846 -2786.89360 -2801.24883     0.00410     0.00304   -11.29905
  augment  2443.90740  2425.50507  2419.93109    -0.00307    -0.00780     8.74321
  Kinetic 22720.58729 22678.31904 22667.87346    -0.00470    -0.02550    83.45067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.28741     8.12360    -7.66400     0.01069     0.00037    -3.99560
  in kB      -2.55685     4.84462    -4.57053     0.00637     0.00022    -2.38283
  external pressure =       -0.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.58
      direct lattice vectors                 reciprocal lattice vectors
    11.556168608  0.000012414  0.343593131     0.086604298 -0.000000062 -0.002368698
     0.000012933 15.924910023  0.000057508    -0.000000061  0.062794703 -0.000000227
     0.399606167  0.000053310 14.610391302    -0.002036677 -0.000000246  0.068500141

  length of vectors
    11.561275412 15.924910023 14.615855059     0.086636685  0.062794703  0.068530412


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.149E+02 0.333E+02 0.100E+02   0.135E+02 -.331E+02 -.101E+02   0.154E+01 -.211E+00 0.470E-01   -.201E-02 0.294E-02 -.261E-02
   -.161E+02 -.340E+02 0.108E+02   0.146E+02 0.338E+02 -.109E+02   0.157E+01 0.243E+00 0.310E-01   -.896E-03 0.188E-03 -.190E-02
   -.144E+02 0.332E+02 0.103E+02   0.130E+02 -.329E+02 -.104E+02   0.151E+01 -.206E+00 0.554E-01   -.114E-02 0.312E-02 -.171E-02
   -.164E+02 -.333E+02 0.112E+02   0.150E+02 0.332E+02 -.112E+02   0.157E+01 0.243E+00 0.237E-01   -.593E-03 -.447E-03 -.443E-05
   -.147E+02 0.336E+02 0.994E+01   0.133E+02 -.334E+02 -.100E+02   0.154E+01 -.221E+00 0.353E-01   -.200E-02 0.306E-02 0.142E-03
   -.156E+02 -.336E+02 0.112E+02   0.142E+02 0.334E+02 -.113E+02   0.154E+01 0.244E+00 0.428E-01   0.191E-03 0.185E-02 -.970E-03
   -.144E+02 0.379E+02 0.111E+02   0.130E+02 -.377E+02 -.113E+02   0.149E+01 -.221E+00 0.678E-01   -.260E-03 -.266E-02 0.355E-03
   -.140E+02 -.375E+02 0.103E+02   0.127E+02 0.372E+02 -.104E+02   0.148E+01 0.217E+00 0.837E-01   -.293E-03 0.307E-02 -.470E-03
   -.141E+02 0.377E+02 0.107E+02   0.128E+02 -.375E+02 -.108E+02   0.147E+01 -.232E+00 0.809E-01   -.113E-03 -.184E-02 -.101E-02
   -.145E+02 -.378E+02 0.111E+02   0.131E+02 0.376E+02 -.112E+02   0.149E+01 0.221E+00 0.686E-01   -.421E-03 0.277E-02 0.200E-03
   -.140E+02 0.376E+02 0.103E+02   0.126E+02 -.374E+02 -.104E+02   0.148E+01 -.217E+00 0.834E-01   -.257E-03 -.292E-02 -.778E-03
   -.142E+02 -.377E+02 0.106E+02   0.129E+02 0.375E+02 -.108E+02   0.147E+01 0.233E+00 0.795E-01   -.138E-03 0.190E-02 -.938E-03
   -.164E+02 0.333E+02 0.112E+02   0.149E+02 -.331E+02 -.112E+02   0.157E+01 -.245E+00 0.268E-01   -.489E-03 -.312E-04 -.481E-04
   -.146E+02 -.337E+02 0.992E+01   0.132E+02 0.335E+02 -.100E+02   0.154E+01 0.221E+00 0.367E-01   -.186E-02 -.284E-02 0.205E-03
   -.156E+02 0.337E+02 0.113E+02   0.142E+02 -.335E+02 -.114E+02   0.154E+01 -.244E+00 0.445E-01   0.250E-03 -.199E-02 -.130E-02
   -.148E+02 -.333E+02 0.100E+02   0.134E+02 0.331E+02 -.101E+02   0.154E+01 0.211E+00 0.484E-01   -.193E-02 -.284E-02 -.250E-02
   -.160E+02 0.340E+02 0.108E+02   0.145E+02 -.338E+02 -.109E+02   0.157E+01 -.243E+00 0.343E-01   -.842E-03 -.454E-03 -.141E-02
   -.144E+02 -.333E+02 0.103E+02   0.130E+02 0.331E+02 -.104E+02   0.151E+01 0.206E+00 0.551E-01   -.134E-02 -.297E-02 -.177E-02
   -.148E+02 0.333E+02 0.100E+02   0.134E+02 -.331E+02 -.101E+02   0.154E+01 -.211E+00 0.463E-01   -.190E-02 0.303E-02 -.266E-02
   -.160E+02 -.339E+02 0.108E+02   0.146E+02 0.338E+02 -.109E+02   0.157E+01 0.242E+00 0.313E-01   -.714E-03 0.212E-03 -.199E-02
   -.144E+02 0.332E+02 0.103E+02   0.130E+02 -.330E+02 -.104E+02   0.151E+01 -.206E+00 0.552E-01   -.121E-02 0.315E-02 -.178E-02
   -.164E+02 -.333E+02 0.112E+02   0.149E+02 0.332E+02 -.112E+02   0.157E+01 0.243E+00 0.239E-01   -.514E-03 -.301E-03 0.484E-04
   -.147E+02 0.336E+02 0.998E+01   0.133E+02 -.333E+02 -.101E+02   0.154E+01 -.221E+00 0.346E-01   -.191E-02 0.303E-02 0.268E-03
   -.156E+02 -.336E+02 0.112E+02   0.142E+02 0.334E+02 -.113E+02   0.154E+01 0.244E+00 0.428E-01   0.176E-03 0.185E-02 -.993E-03
   -.144E+02 0.378E+02 0.112E+02   0.130E+02 -.376E+02 -.113E+02   0.149E+01 -.219E+00 0.673E-01   -.304E-03 -.264E-02 0.375E-03
   -.140E+02 -.375E+02 0.103E+02   0.127E+02 0.373E+02 -.104E+02   0.148E+01 0.216E+00 0.833E-01   -.235E-03 0.309E-02 -.513E-03
   -.141E+02 0.378E+02 0.107E+02   0.128E+02 -.376E+02 -.108E+02   0.147E+01 -.232E+00 0.803E-01   -.171E-03 -.183E-02 -.102E-02
   -.144E+02 -.378E+02 0.111E+02   0.131E+02 0.375E+02 -.112E+02   0.149E+01 0.221E+00 0.683E-01   -.300E-03 0.284E-02 0.186E-03
   -.140E+02 0.376E+02 0.103E+02   0.126E+02 -.374E+02 -.104E+02   0.148E+01 -.216E+00 0.826E-01   -.200E-03 -.297E-02 -.725E-03
   -.142E+02 -.377E+02 0.106E+02   0.128E+02 0.374E+02 -.108E+02   0.147E+01 0.232E+00 0.801E-01   0.158E-04 0.182E-02 -.956E-03
   -.164E+02 0.333E+02 0.112E+02   0.149E+02 -.332E+02 -.113E+02   0.157E+01 -.245E+00 0.259E-01   -.496E-03 -.111E-03 0.428E-05
   -.146E+02 -.337E+02 0.992E+01   0.132E+02 0.335E+02 -.100E+02   0.154E+01 0.222E+00 0.370E-01   -.191E-02 -.282E-02 0.292E-03
   -.156E+02 0.337E+02 0.113E+02   0.142E+02 -.335E+02 -.114E+02   0.154E+01 -.244E+00 0.441E-01   0.302E-03 -.198E-02 -.126E-02
   -.148E+02 -.334E+02 0.100E+02   0.134E+02 0.332E+02 -.101E+02   0.154E+01 0.210E+00 0.475E-01   -.193E-02 -.290E-02 -.257E-02
   -.160E+02 0.340E+02 0.108E+02   0.145E+02 -.338E+02 -.109E+02   0.157E+01 -.242E+00 0.340E-01   -.666E-03 -.354E-03 -.148E-02
   -.144E+02 -.333E+02 0.103E+02   0.130E+02 0.331E+02 -.103E+02   0.151E+01 0.206E+00 0.556E-01   -.128E-02 -.278E-02 -.184E-02
   -.819E+02 0.184E+02 -.962E+02   0.108E+03 -.276E+02 0.105E+03   -.265E+02 0.913E+01 -.923E+01   0.182E-02 0.704E-03 0.203E-03
   0.860E+02 0.876E+02 0.660E+02   -.112E+03 -.907E+02 -.823E+02   0.255E+02 0.320E+01 0.163E+02   -.402E-02 -.155E-02 -.294E-02
   -.815E+02 -.192E+02 -.959E+02   0.108E+03 0.285E+02 0.105E+03   -.264E+02 -.918E+01 -.930E+01   0.344E-02 0.393E-02 -.649E-02
   0.857E+02 -.879E+02 0.659E+02   -.111E+03 0.908E+02 -.821E+02   0.254E+02 -.302E+01 0.163E+02   -.401E-02 -.228E-02 -.507E-03
   -.107E+03 -.259E+01 0.624E+02   0.121E+03 0.199E+02 -.781E+02   -.139E+02 -.172E+02 0.157E+02   -.399E-02 0.657E-02 -.188E-03
   -.107E+03 0.101E+01 0.629E+02   0.120E+03 -.183E+02 -.787E+02   -.139E+02 0.171E+02 0.158E+02   0.338E-02 0.172E-02 -.278E-02
   0.112E+03 -.510E+02 -.389E+02   -.125E+03 0.538E+02 0.627E+02   0.134E+02 -.288E+01 -.238E+02   -.527E-02 0.223E-02 0.215E-02
   0.112E+03 0.497E+02 -.389E+02   -.126E+03 -.524E+02 0.627E+02   0.133E+02 0.268E+01 -.238E+02   0.309E-02 0.258E-02 0.747E-02
   -.816E+02 0.186E+02 -.955E+02   0.108E+03 -.279E+02 0.105E+03   -.265E+02 0.919E+01 -.928E+01   0.133E-02 0.209E-02 0.105E-01
   0.859E+02 0.876E+02 0.664E+02   -.111E+03 -.906E+02 -.827E+02   0.254E+02 0.317E+01 0.163E+02   -.348E-02 -.111E-01 -.468E-02
   -.813E+02 -.192E+02 -.963E+02   0.108E+03 0.284E+02 0.105E+03   -.263E+02 -.915E+01 -.928E+01   0.313E-02 0.168E-02 -.594E-02
   0.857E+02 -.878E+02 0.660E+02   -.111E+03 0.907E+02 -.821E+02   0.255E+02 -.312E+01 0.161E+02   -.411E-02 -.503E-03 0.162E-02
   -.107E+03 -.265E+01 0.627E+02   0.121E+03 0.200E+02 -.785E+02   -.139E+02 -.171E+02 0.157E+02   -.201E-02 0.400E-02 -.556E-03
   -.107E+03 0.101E+01 0.630E+02   0.120E+03 -.183E+02 -.788E+02   -.138E+02 0.171E+02 0.158E+02   0.929E-02 0.882E-02 -.476E-02
   0.112E+03 -.508E+02 -.388E+02   -.125E+03 0.536E+02 0.625E+02   0.134E+02 -.285E+01 -.238E+02   -.115E-01 0.622E-02 -.879E-03
   0.112E+03 0.497E+02 -.387E+02   -.125E+03 -.523E+02 0.624E+02   0.134E+02 0.263E+01 -.238E+02   0.169E-02 0.338E-03 0.709E-02
   -.818E+02 0.186E+02 -.960E+02   0.108E+03 -.278E+02 0.105E+03   -.264E+02 0.912E+01 -.921E+01   0.125E-02 0.611E-03 0.408E-02
   0.861E+02 0.877E+02 0.659E+02   -.112E+03 -.907E+02 -.822E+02   0.254E+02 0.319E+01 0.163E+02   -.445E-02 -.300E-02 -.186E-02
   -.817E+02 -.190E+02 -.969E+02   0.108E+03 0.283E+02 0.106E+03   -.264E+02 -.922E+01 -.929E+01   0.352E-02 0.310E-02 -.302E-02
   0.859E+02 -.870E+02 0.660E+02   -.112E+03 0.899E+02 -.822E+02   0.255E+02 -.304E+01 0.162E+02   -.354E-02 -.305E-02 0.983E-03
   -.107E+03 -.338E+01 0.624E+02   0.120E+03 0.208E+02 -.780E+02   -.139E+02 -.173E+02 0.156E+02   -.460E-02 0.735E-02 0.213E-03
   -.106E+03 0.103E+01 0.627E+02   0.120E+03 -.183E+02 -.786E+02   -.138E+02 0.171E+02 0.159E+02   0.392E-02 0.341E-02 -.220E-02
   0.112E+03 -.509E+02 -.395E+02   -.125E+03 0.538E+02 0.634E+02   0.133E+02 -.289E+01 -.239E+02   -.569E-02 0.317E-02 0.361E-02
   0.112E+03 0.494E+02 -.390E+02   -.125E+03 -.521E+02 0.628E+02   0.134E+02 0.268E+01 -.238E+02   0.351E-02 0.317E-02 0.847E-02
   -.825E+02 0.204E+02 -.972E+02   0.109E+03 -.291E+02 0.106E+03   -.265E+02 0.854E+01 -.925E+01   0.315E-02 -.528E-02 -.664E-02
   0.852E+02 0.854E+02 0.663E+02   -.110E+03 -.880E+02 -.826E+02   0.251E+02 0.276E+01 0.164E+02   -.456E-02 0.932E-02 0.988E-04
   -.824E+02 -.202E+02 -.962E+02   0.109E+03 0.289E+02 0.105E+03   -.265E+02 -.856E+01 -.921E+01   0.319E-02 0.469E-02 -.483E-02
   0.854E+02 -.850E+02 0.659E+02   -.111E+03 0.876E+02 -.822E+02   0.251E+02 -.271E+01 0.163E+02   -.447E-02 -.108E-01 0.647E-03
   -.108E+03 -.553E+01 0.630E+02   0.122E+03 0.229E+02 -.788E+02   -.141E+02 -.172E+02 0.157E+02   -.770E-02 0.121E-01 0.126E-02
   -.108E+03 0.555E+01 0.634E+02   0.122E+03 -.228E+02 -.793E+02   -.141E+02 0.171E+02 0.158E+02   -.606E-02 -.110E-01 0.169E-02
   0.112E+03 -.468E+02 -.386E+02   -.125E+03 0.497E+02 0.625E+02   0.131E+02 -.299E+01 -.239E+02   0.484E-02 -.728E-02 0.838E-02
   0.112E+03 0.472E+02 -.390E+02   -.125E+03 -.502E+02 0.630E+02   0.131E+02 0.302E+01 -.239E+02   0.605E-02 0.761E-02 0.893E-02
   -.824E+02 0.203E+02 -.962E+02   0.109E+03 -.290E+02 0.105E+03   -.266E+02 0.856E+01 -.921E+01   0.317E-02 -.472E-02 -.466E-02
   0.852E+02 0.848E+02 0.661E+02   -.110E+03 -.873E+02 -.824E+02   0.252E+02 0.274E+01 0.163E+02   -.397E-02 0.817E-02 -.101E-02
   -.820E+02 -.201E+02 -.966E+02   0.109E+03 0.287E+02 0.106E+03   -.265E+02 -.846E+01 -.920E+01   0.327E-02 0.579E-02 -.853E-02
   0.852E+02 -.854E+02 0.663E+02   -.110E+03 0.880E+02 -.826E+02   0.251E+02 -.276E+01 0.164E+02   -.444E-02 -.103E-01 0.142E-03
   -.108E+03 -.549E+01 0.634E+02   0.122E+03 0.228E+02 -.793E+02   -.141E+02 -.171E+02 0.158E+02   -.650E-02 0.117E-01 0.191E-02
   -.108E+03 0.639E+01 0.631E+02   0.122E+03 -.238E+02 -.788E+02   -.141E+02 0.172E+02 0.157E+02   -.416E-02 -.804E-02 0.393E-03
   0.112E+03 -.469E+02 -.389E+02   -.125E+03 0.500E+02 0.628E+02   0.132E+02 -.309E+01 -.239E+02   0.248E-02 -.574E-02 0.714E-02
   0.112E+03 0.468E+02 -.385E+02   -.125E+03 -.498E+02 0.624E+02   0.132E+02 0.299E+01 -.239E+02   0.546E-02 0.778E-02 0.868E-02
   -.820E+02 0.201E+02 -.966E+02   0.109E+03 -.287E+02 0.106E+03   -.265E+02 0.844E+01 -.921E+01   0.330E-02 -.554E-02 -.834E-02
   0.854E+02 0.851E+02 0.659E+02   -.111E+03 -.877E+02 -.822E+02   0.251E+02 0.272E+01 0.163E+02   -.432E-02 0.106E-01 0.295E-03
   -.825E+02 -.204E+02 -.972E+02   0.109E+03 0.291E+02 0.106E+03   -.265E+02 -.855E+01 -.925E+01   0.315E-02 0.544E-02 -.751E-02
   0.851E+02 -.848E+02 0.661E+02   -.110E+03 0.873E+02 -.824E+02   0.252E+02 -.274E+01 0.163E+02   -.416E-02 -.821E-02 -.874E-03
   -.108E+03 -.636E+01 0.631E+02   0.122E+03 0.238E+02 -.788E+02   -.140E+02 -.172E+02 0.157E+02   -.468E-02 0.852E-02 0.766E-03
   -.108E+03 0.555E+01 0.630E+02   0.122E+03 -.229E+02 -.788E+02   -.141E+02 0.172E+02 0.158E+02   -.726E-02 -.117E-01 0.131E-02
   0.112E+03 -.471E+02 -.390E+02   -.125E+03 0.501E+02 0.629E+02   0.131E+02 -.303E+01 -.239E+02   0.575E-02 -.748E-02 0.874E-02
   0.112E+03 0.470E+02 -.389E+02   -.125E+03 -.500E+02 0.627E+02   0.132E+02 0.308E+01 -.239E+02   0.275E-02 0.587E-02 0.731E-02
   -.817E+02 0.189E+02 -.969E+02   0.108E+03 -.283E+02 0.106E+03   -.264E+02 0.921E+01 -.930E+01   0.359E-02 -.331E-02 -.223E-02
   0.857E+02 0.877E+02 0.660E+02   -.111E+03 -.906E+02 -.821E+02   0.255E+02 0.311E+01 0.161E+02   -.392E-02 0.107E-03 0.116E-02
   -.816E+02 -.186E+02 -.956E+02   0.108E+03 0.279E+02 0.105E+03   -.265E+02 -.917E+01 -.927E+01   0.146E-02 -.179E-02 0.927E-02
   0.861E+02 -.878E+02 0.659E+02   -.112E+03 0.908E+02 -.822E+02   0.254E+02 -.319E+01 0.163E+02   -.455E-02 0.102E-02 -.139E-02
   -.106E+03 -.101E+01 0.627E+02   0.120E+03 0.183E+02 -.786E+02   -.138E+02 -.171E+02 0.159E+02   0.322E-02 -.251E-02 -.183E-02
   -.107E+03 0.260E+01 0.627E+02   0.121E+03 -.199E+02 -.784E+02   -.139E+02 0.171E+02 0.157E+02   -.181E-02 -.412E-02 -.564E-03
   0.112E+03 -.497E+02 -.386E+02   -.125E+03 0.523E+02 0.624E+02   0.133E+02 -.263E+01 -.238E+02   0.119E-02 -.625E-03 0.671E-02
   0.112E+03 0.509E+02 -.395E+02   -.125E+03 -.538E+02 0.634E+02   0.133E+02 0.290E+01 -.239E+02   -.430E-02 -.241E-02 0.438E-02
   -.816E+02 0.192E+02 -.959E+02   0.108E+03 -.285E+02 0.105E+03   -.264E+02 0.917E+01 -.931E+01   0.353E-02 -.405E-02 -.790E-02
   0.859E+02 0.871E+02 0.660E+02   -.111E+03 -.899E+02 -.822E+02   0.255E+02 0.304E+01 0.162E+02   -.359E-02 0.454E-02 0.101E-02
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   0.761E+01 -.156E+02 -.326E+01   -.729E+01 0.143E+02 0.393E+01   -.249E+00 0.112E+01 -.454E+00   0.111E-02 -.341E-02 -.220E-03
   0.757E+01 0.154E+02 -.303E+01   -.728E+01 -.141E+02 0.370E+01   -.228E+00 -.109E+01 -.448E+00   0.160E-02 0.414E-02 -.913E-03
   0.757E+01 -.154E+02 -.306E+01   -.728E+01 0.141E+02 0.373E+01   -.227E+00 0.109E+01 -.446E+00   0.128E-02 -.371E-02 -.789E-03
   0.736E+01 0.154E+02 -.351E+01   -.709E+01 -.141E+02 0.418E+01   -.192E+00 -.109E+01 -.408E+00   0.733E-03 0.332E-02 -.297E-03
   0.612E+01 -.179E+02 -.296E+01   -.596E+01 0.165E+02 0.365E+01   -.969E-01 0.114E+01 -.468E+00   0.317E-03 -.735E-03 0.629E-03
   0.674E+01 0.187E+02 -.230E+01   -.646E+01 -.173E+02 0.302E+01   -.209E+00 -.125E+01 -.505E+00   -.112E-02 -.145E-02 0.193E-02
   0.650E+01 -.178E+02 -.280E+01   -.629E+01 0.165E+02 0.346E+01   -.135E+00 0.114E+01 -.455E+00   0.635E-03 -.480E-03 -.488E-03
   0.658E+01 0.185E+02 -.262E+01   -.634E+01 -.171E+02 0.326E+01   -.160E+00 -.121E+01 -.429E+00   -.113E-02 -.402E-03 0.683E-03
   0.644E+01 -.177E+02 -.259E+01   -.626E+01 0.164E+02 0.326E+01   -.118E+00 0.108E+01 -.453E+00   0.125E-03 0.988E-03 -.445E-03
   0.666E+01 0.186E+02 -.275E+01   -.640E+01 -.172E+02 0.340E+01   -.180E+00 -.120E+01 -.420E+00   -.158E-02 -.141E-02 0.591E-03
 -----------------------------------------------------------------------------------------------
   0.141E+02 0.318E-01 0.502E+02   0.147E-12 -.497E-12 0.394E-12   -.139E+02 -.212E-01 -.527E+02   -.124E+00 0.476E-03 0.433E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55893      3.52862      2.21665         0.035564      0.038912     -0.017547
      4.51833      1.77704      4.73794         0.046747      0.031354     -0.051055
      1.68955      3.52589      7.08921         0.028059      0.055814     -0.039683
      4.65019      1.77629      9.60842         0.040291      0.036316     -0.052645
      1.82616      3.52715     11.95636         0.017887      0.050406     -0.055040
      4.78277      1.77838     14.48051         0.038299      0.009724     -0.053952
      1.56532      8.84478      2.21809         0.019680      0.028057     -0.074565
      4.52068      7.08069      4.74056         0.027932     -0.041478     -0.059109
      1.69708      8.84526      7.08964         0.029664      0.015790     -0.059708
      4.65401      7.08029      9.60919         0.026429     -0.026070     -0.072163
      1.83140      8.84427     11.95993         0.027042      0.040330     -0.061712
      4.78616      7.07974     14.48077         0.025698     -0.016148     -0.061345
      1.56137     14.14850      2.21758         0.038573     -0.034492     -0.054097
      4.51523     12.39788      4.73702         0.013956     -0.051028     -0.050512
      1.69370     14.14670      7.08970         0.038473     -0.012697     -0.055447
      4.64764     12.39651      9.60786         0.036628     -0.043757     -0.019079
      1.82884     14.14799     11.95752         0.049003     -0.032069     -0.053403
      4.77853     12.39911     14.48038         0.025001     -0.056472     -0.044628
      7.33704      3.52854      2.38836         0.032891      0.039229     -0.016616
     10.29636      1.77701      4.90968         0.047921      0.030801     -0.050364
      7.46764      3.52592      7.26106         0.029478      0.054956     -0.039412
     10.42837      1.77633      9.78017         0.039599      0.035787     -0.051082
      7.60425      3.52714     12.12812         0.016306      0.051133     -0.055835
     10.56082      1.77840     14.65238         0.037367      0.009276     -0.055526
      7.34347      8.84469      2.38991         0.018223      0.031472     -0.074772
     10.29882      7.08066      4.91221         0.027063     -0.040112     -0.056639
      7.47524      8.84524      7.26126         0.027171      0.015352     -0.055678
     10.43225      7.08031      9.78106         0.021944     -0.029193     -0.073261
      7.60965      8.84426     12.13167         0.022743      0.041601     -0.061707
     10.56423      7.07978     14.65266         0.024703     -0.017475     -0.062556
      7.33949     14.14852      2.38937         0.037300     -0.035528     -0.054483
     10.29329     12.39775      4.90886         0.013571     -0.048198     -0.052707
      7.47175     14.14661      7.26149         0.038701     -0.009530     -0.056653
     10.42581     12.39650      9.77952         0.037413     -0.042570     -0.016277
      7.60697     14.14795     12.12930         0.049298     -0.030033     -0.052656
     10.55664     12.39909     14.65211         0.024178     -0.057071     -0.042827
      1.46462      3.75451      3.98897         0.028469     -0.120967     -0.203767
      1.61962      1.79026      1.78274        -0.110868      0.183270      0.035975
      4.28197      1.55681      1.64097         0.024872      0.138812     -0.187912
      4.58289      3.51641      4.30258        -0.109758     -0.182276      0.027028
     11.52998      0.59203      4.49895        -0.093234      0.169915     -0.022875
      2.79203      4.71170      1.80399        -0.116735     -0.188855     -0.017245
      0.11084      4.17262      1.36743         0.081704     -0.007033      0.036248
      3.06528      1.14141      3.89063         0.056883     -0.011120     -0.005207
      1.59466      3.75056      8.86142         0.024298     -0.125191     -0.211311
      1.75371      1.78874      6.65165        -0.121192      0.182080      0.029255
      4.41516      1.55464      6.50738         0.035873      0.139464     -0.164947
      4.71065      3.51721      9.17713        -0.101387     -0.195623      0.023705
     11.66116      0.59041      9.36885        -0.103878      0.183852     -0.022514
      2.92249      4.70989      6.67683        -0.116131     -0.200740     -0.018630
      0.24104      4.17153      6.23920         0.092451     -0.007946      0.011707
      3.19820      1.14233      8.75854         0.074595     -0.002011      0.018757
      1.72940      3.75419     13.72740         0.052391     -0.133771     -0.199321
      1.88913      1.78924     11.52021        -0.115068      0.189502      0.034648
      4.55078      1.55627     11.37888         0.020220      0.124657     -0.161919
      4.84809      3.51873     14.04435        -0.134397     -0.226979      0.025359
     11.79593      0.59223     14.24244        -0.122064      0.227578     -0.032558
      3.05772      4.71181     11.54118        -0.116134     -0.212758     -0.016629
      0.37466      4.17304     11.10961         0.098690     -0.012756      0.037936
      3.32979      1.14100     13.63009         0.099155      0.005911      0.004018
      1.46953      9.08440      3.98525         0.042418     -0.162451     -0.162878
      1.63481      7.10761      1.78126        -0.110825      0.147828      0.032688
      4.29057      6.84167      1.63929         0.039329      0.165425     -0.188769
      4.59245      8.81698      4.30206        -0.126719     -0.150871      0.022011
     11.53838      5.90288      4.49594        -0.108754      0.170668     -0.012141
      2.80317     10.02361      1.80116        -0.107544     -0.154105     -0.005156
      0.11173      9.49108      1.37149         0.091681     -0.018000     -0.003592
      3.06844      6.43389      3.89251         0.078212      0.012916      0.005985
      1.60139      9.08342      8.85861         0.036523     -0.163351     -0.189943
      1.76603      7.10636      6.65203        -0.098388      0.176237      0.041839
      4.42262      6.83850      6.50755         0.033537      0.166059     -0.160643
      4.72347      8.81748      9.17209        -0.106174     -0.146491      0.036438
     11.67013      5.90139      9.36404        -0.107900      0.149889     -0.003765
      2.93808     10.02288      6.67331        -0.124989     -0.209230     -0.009920
      0.24655      9.49325      6.23924         0.097023     -0.022485      0.003206
      3.20068      6.43421      8.76277         0.087030      0.015256     -0.005757
      1.73338      9.08688     13.72674         0.035069     -0.166026     -0.159937
      1.90303      7.10801     11.52148        -0.122949      0.148197      0.022490
      4.55844      6.84107     11.37647         0.039908      0.163131     -0.161369
      4.85469      8.81852     14.04312        -0.095042     -0.172401      0.043170
     11.80483      5.90202     14.23591        -0.122360      0.210024     -0.009884
      3.07108     10.02195     11.54352        -0.109502     -0.170466     -0.010101
      0.37924      9.49123     11.11189         0.076989     -0.013219      0.001975
      3.33547      6.43181     13.63055         0.096934      0.021762     -0.002525
      1.46196     14.36867      3.98790         0.020993     -0.125377     -0.161204
      1.62204     12.40778      1.78596        -0.104771      0.194995      0.021116
      4.28381     12.17381      1.64187         0.028167      0.125777     -0.207943
      4.57833     14.13556      4.30083        -0.115523     -0.185537      0.032574
     11.52483     11.21336      4.49399        -0.112783      0.209214     -0.018682
      2.79417     15.33449      1.80631        -0.102568     -0.181190     -0.022185
      0.10941     14.78252      1.36744         0.073799      0.001186      0.017711
      3.06396     11.75167      3.89031         0.097228      0.012924      0.036807
      1.59272     14.36841      8.86031         0.027281     -0.139553     -0.185026
      1.75905     12.40639      6.65372        -0.130726      0.222620      0.023580
      4.41871     12.17049      6.50800         0.050280      0.133691     -0.198252
      4.70867     14.13468      9.17379        -0.113646     -0.182003      0.034971
     11.65889     11.21344      9.36693        -0.115819      0.186813     -0.018031
      2.92883     15.33249      6.67984        -0.117185     -0.219268     -0.033440
      0.24116     14.78405      6.23888         0.094983     -0.004018      0.002332
      3.19973     11.75230      8.75861         0.081117      0.007511      0.037899
      1.72612     14.37042     13.72695         0.033827     -0.139730     -0.165675
      1.89368     12.40851     11.52174        -0.107207      0.184344      0.027179
      4.55363     12.16991     11.37991         0.026030      0.120887     -0.198766
      4.84258     14.13605     14.04225        -0.117583     -0.178695      0.031834
     11.78929     11.21515     14.23933        -0.114995      0.199109     -0.019278
      3.06285     15.33277     11.54687        -0.094496     -0.170576     -0.022631
      0.37610     14.78413     11.10981         0.058352      0.009282      0.002492
      3.32987     11.75344     13.63051         0.092191      0.007458      0.007201
      7.24275      3.75450      4.16056         0.025409     -0.120274     -0.199362
      7.39779      1.79033      1.95460        -0.113321      0.181534      0.034143
     10.05994      1.55679      1.81280         0.027322      0.139580     -0.189067
     10.36105      3.51638      4.47447        -0.111896     -0.182274      0.025141
      5.75190      0.59200      4.32726        -0.093692      0.173198     -0.024695
      8.56995      4.71164      1.97584        -0.113894     -0.187939     -0.019053
      5.88895      4.17259      1.53922         0.081598     -0.006990      0.032668
      8.84338      1.14141      4.06226         0.056740     -0.010573      0.001238
      7.37272      3.75055      9.03319         0.023873     -0.124857     -0.208973
      7.53180      1.78882      6.82341        -0.119845      0.181068      0.029917
     10.19333      1.55460      6.67911         0.034363      0.139088     -0.163870
     10.48883      3.51714      9.34881        -0.102350     -0.193907      0.023035
      5.88307      0.59042      9.19693        -0.104646      0.181473     -0.020512
      8.70060      4.70981      6.84870        -0.115591     -0.196715     -0.018689
      6.01916      4.17150      6.41119         0.090505     -0.006910      0.004985
      8.97633      1.14237      8.93039         0.074209     -0.002185      0.017649
      7.50755      3.75416     13.89901         0.051382     -0.133276     -0.195863
      7.66709      1.78939     11.69199        -0.112539      0.184881      0.034482
     10.32890      1.55640     11.55067         0.018548      0.124238     -0.162181
     10.62614      3.51873     14.21623        -0.134544     -0.226330      0.025314
      6.01792      0.59222     14.07069        -0.122137      0.227493     -0.032782
      8.83567      4.71180     11.71301        -0.114139     -0.211674     -0.018309
      6.15268      4.17307     11.28147         0.099335     -0.012952      0.039461
      9.10784      1.14101     13.80183         0.099613      0.006392      0.003274
      7.24758      9.08435      4.15706         0.042859     -0.162140     -0.162389
      7.41297      7.10767      1.95311        -0.112509      0.145220      0.031289
     10.06862      6.84168      1.81117         0.037134      0.163821     -0.188183
     10.37053      8.81687      4.47388        -0.125501     -0.147648      0.021500
      5.76041      5.90286      4.32401        -0.111213      0.170873     -0.009100
      8.58124     10.02356      1.97295        -0.107476     -0.154833     -0.005870
      5.88976      9.49106      1.54342         0.092250     -0.017782     -0.008825
      8.84654      6.43392      4.06439         0.076650      0.011424      0.001993
      7.37952      9.08341      9.03026         0.033963     -0.162678     -0.188353
      7.54406      7.10646      6.82387        -0.096737      0.172477      0.040836
     10.20076      6.83852      6.67927         0.034293      0.166650     -0.161030
     10.50169      8.81744      9.34401        -0.109809     -0.147003      0.034500
      5.89190      5.90138      9.19225        -0.107183      0.148166     -0.003102
      8.71596     10.02291      6.84525        -0.121289     -0.209621     -0.012615
      6.02467      9.49320      6.41110         0.095934     -0.021748     -0.000434
      8.97866      6.43419      8.93456         0.091301      0.016689     -0.006092
      7.51151      9.08689     13.89846         0.032641     -0.165136     -0.158317
      7.68114      7.10816     11.69327        -0.122788      0.144761      0.021547
     10.33655      6.84106     11.54836         0.039089      0.162561     -0.162442
     10.63291      8.81852     14.21494        -0.097717     -0.173672      0.042272
      6.02672      5.90195     14.06409        -0.121626      0.211046     -0.010600
      8.84909     10.02201     11.71531        -0.107656     -0.172598     -0.012618
      6.15723      9.49122     11.28376         0.079086     -0.013393     -0.001422
      9.11349      6.43179     13.80233         0.097722      0.021982     -0.002934
      7.23995     14.36875      4.15964         0.021407     -0.125888     -0.160701
      7.40010     12.40780      1.95778        -0.104397      0.194537      0.020829
     10.06193     12.17379      1.81374         0.027265      0.125576     -0.210403
     10.35647     14.13559      4.47253        -0.115112     -0.188582      0.033976
      5.74659     11.21337      4.32225        -0.110892      0.208808     -0.019185
      8.57220     15.33452      1.97820        -0.101723     -0.181135     -0.023387
      5.88746     14.78254      1.53928         0.074185      0.001079      0.015904
      8.84197     11.75161      4.06203         0.098607      0.013163      0.039238
      7.37087     14.36838      9.03217         0.025584     -0.139123     -0.185745
      7.53720     12.40623      6.82551        -0.133650      0.225943      0.022788
     10.19670     12.17047      6.67988         0.052722      0.133848     -0.199699
     10.48677     14.13472      9.34562        -0.113753     -0.182693      0.034646
      5.88087     11.21350      9.19501        -0.117273      0.187279     -0.016449
      8.70699     15.33255      6.85153        -0.119819     -0.221002     -0.032037
      6.01909     14.78413      6.41064         0.097872     -0.005550      0.004950
      8.97786     11.75230      8.93043         0.080644      0.007168      0.037329
      7.50422     14.37041     13.89868         0.033618     -0.139718     -0.164373
      7.67184     12.40865     11.69362        -0.108386      0.181235      0.025480
     10.33171     12.16991     11.55168         0.025963      0.120793     -0.200781
     10.62064     14.13606     14.21406        -0.117349     -0.178754      0.032056
      6.01120     11.21525     14.06753        -0.114375      0.195733     -0.018297
      8.84087     15.33278     11.71868        -0.093651     -0.168049     -0.023029
      6.15422     14.78411     11.28170         0.056880      0.009906     -0.000932
      9.10792     11.75346     13.80223         0.093227      0.007276      0.006811
     11.65352      4.36402      4.98517         0.084228     -0.161367      0.220121
      2.91441      0.94728      2.29434         0.078611      0.145915      0.196732
     11.78412      4.36253      9.85626         0.076545     -0.135480      0.203897
      3.04855      0.94602      7.16272         0.072676      0.151827      0.195203
     11.91980      4.36367     14.72473         0.082992     -0.139440      0.201188
      3.18361      0.94641     12.03337         0.069243      0.146414      0.204840
     11.65292      9.67766      4.98512         0.075454     -0.148800      0.243783
      2.91770      6.24818      2.29563         0.081036      0.144234      0.206091
     11.78455      9.67687      9.85849         0.081866     -0.143679      0.207995
      3.04953      6.24685      7.16556         0.062509      0.158646      0.209251
     11.91640      9.67821     14.72826         0.060946     -0.157099      0.213164
      3.18569      6.24736     12.03261         0.075967      0.152521      0.247663
     11.65084     14.97849      4.98574         0.070046     -0.147511      0.206731
      2.91718     11.56232      2.29336         0.076472      0.135676      0.206506
     11.78134     14.97779      9.85731         0.079829     -0.144673      0.193897
      3.05289     11.56136      7.16204         0.080270      0.138342      0.196479
     11.91534     14.97893     14.72556         0.074600     -0.157342      0.198180
      3.18619     11.56088     12.03280         0.082111      0.161623      0.218896
      5.87543      4.36396      4.81342         0.085510     -0.159742      0.219498
      8.69248      0.94729      2.46618         0.078294      0.144153      0.193337
      6.00607      4.36249      9.68459         0.074217     -0.133348      0.200187
      8.82664      0.94606      7.33456         0.072862      0.151165      0.193401
      6.14177      4.36363     14.55284         0.082870     -0.140786      0.203831
      8.96167      0.94649     12.20506         0.069545      0.146759      0.205520
      5.87483      9.67767      4.81328         0.075811     -0.148441      0.246629
      8.69564      6.24803      2.46741         0.084872      0.148172      0.208677
      6.00648      9.67693      9.68665         0.080438     -0.147088      0.208221
      8.82773      6.24694      7.33726         0.059247      0.155564      0.212634
      6.13828      9.67821     14.55642         0.061320     -0.157291      0.215767
      8.96370      6.24730     12.20435         0.077823      0.154896      0.250346
      5.87270     14.97856      4.81394         0.069861     -0.149913      0.208612
      8.69523     11.56225      2.46512         0.077271      0.138125      0.205678
      6.00321     14.97771      9.68552         0.081775     -0.141379      0.194342
      8.83096     11.56132      7.33382         0.080509      0.139260      0.200282
      6.13729     14.97889     14.55375         0.074962     -0.156605      0.199876
      8.96427     11.56078     12.20447         0.084091      0.167765      0.222921
 -----------------------------------------------------------------------------------
    total drift:                                0.118490      0.011062     -2.421351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.48673663 eV

  energy  without entropy=    -2067.48673634  energy(sigma->0) =    -2067.48673648

 d Force =-0.1684702E-01[-0.308E-01,-0.287E-02]  d Energy = 0.6517540E-02-0.234E-01
 d Force = 0.1026769E+03[ 0.103E+03, 0.103E+03]  d Ewald  = 0.2010559E+03-0.984E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8722: real time      2.8737


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0957
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23751.41 KBytes
  max/ min on nodes  :       5938.14       5937.56

    ORTHCH:  cpu time      0.8091: real time      0.8100
     LOOP+:  cpu time    146.2021: real time    146.4861


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1091: real time      1.1094
    SETDIJ:  cpu time      1.7516: real time      1.7525
     EDDAV:  cpu time     11.3166: real time     11.3245
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3448: real time      0.3448
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5244: real time     14.5335

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.4106782E+00  (-0.8372061E+01)
 number of electron    1296.0000076 magnetization     144.0000011
 augmentation part      229.6698482 magnetization     101.8054625

 Broyden mixing:
  rms(total) = 0.57619E+00    rms(broyden)= 0.57567E+00
  rms(prec ) = 0.61053E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28932.51473566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5337.66844252
  PAW double counting   =    190539.54683404  -191412.71299226
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -7737.07434556
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.89731530 eV

  energy without entropy =    -2067.89731522  energy(sigma->0) =    -2067.89731526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1233: real time      1.1371
    SETDIJ:  cpu time      1.7466: real time      1.7475
    EDDIAG:  cpu time      2.2777: real time      2.2795
  RMM-DIIS:  cpu time      8.4330: real time      8.4407
    ORTHCH:  cpu time      0.6070: real time      0.6070
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3383: real time      0.3391
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5280: real time     14.5529

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) : 0.3144675E+00  (-0.2133797E+00)
 number of electron    1296.0000076 magnetization     144.0000011
 augmentation part      230.2336627 magnetization     101.6650041

 Broyden mixing:
  rms(total) = 0.31242E+00    rms(broyden)= 0.31236E+00
  rms(prec ) = 0.32604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28825.57985922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.36198367
  PAW double counting   =    189894.52098614  -190766.44488581
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7837.63055425
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.58284782 eV

  energy without entropy =    -2067.58284777  energy(sigma->0) =    -2067.58284779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1325: real time      1.1394
    SETDIJ:  cpu time      1.7495: real time      1.7503
    EDDIAG:  cpu time      2.2947: real time      2.2965
  RMM-DIIS:  cpu time      8.7273: real time      8.7359
    ORTHCH:  cpu time      0.6137: real time      0.6137
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3405: real time      0.3410
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8604: real time     14.8790

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.2362153E-01  (-0.6956426E-01)
 number of electron    1296.0000076 magnetization     144.0000012
 augmentation part      230.1395522 magnetization     101.8403125

 Broyden mixing:
  rms(total) = 0.24889E+00    rms(broyden)= 0.24883E+00
  rms(prec ) = 0.25779E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  1.0783  0.4979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28788.10115381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.84506570
  PAW double counting   =    189764.09091510  -190637.34229192
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -7871.28848608
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60646935 eV

  energy without entropy =    -2067.60646931  energy(sigma->0) =    -2067.60646933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1185: real time      1.1353
    SETDIJ:  cpu time      1.7495: real time      1.7503
    EDDIAG:  cpu time      2.2975: real time      2.2990
  RMM-DIIS:  cpu time      9.1051: real time      9.1134
    ORTHCH:  cpu time      0.6556: real time      0.6563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3785: real time      0.3785
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.3071: real time     15.3354

 eigenvalue-minimisations  :  3955
 total energy-change (2. order) : 0.7535956E-02  (-0.1600452E-01)
 number of electron    1296.0000076 magnetization     144.0000012
 augmentation part      230.6015377 magnetization     101.7681582

 Broyden mixing:
  rms(total) = 0.18308E+00    rms(broyden)= 0.18305E+00
  rms(prec ) = 0.18670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  1.2602  0.6662  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28773.67568615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.24289927
  PAW double counting   =    189744.71342461  -190616.90406738
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7887.16498540
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59893339 eV

  energy without entropy =    -2067.59893334  energy(sigma->0) =    -2067.59893337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1213: real time      1.1364
    SETDIJ:  cpu time      1.7511: real time      1.7519
    EDDIAG:  cpu time      2.3268: real time      2.3287
  RMM-DIIS:  cpu time      8.7721: real time      8.7800
    ORTHCH:  cpu time      0.6117: real time      0.6126
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3405: real time      0.3406
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9261: real time     14.9527

 eigenvalue-minimisations  :  3759
 total energy-change (2. order) : 0.3569766E-02  (-0.2869236E-02)
 number of electron    1296.0000076 magnetization     144.0000012
 augmentation part      230.4878099 magnetization     101.8098448

 Broyden mixing:
  rms(total) = 0.71043E-01    rms(broyden)= 0.71027E-01
  rms(prec ) = 0.74165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  1.1953  1.1953  0.5836  0.3366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28776.44602859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.21401208
  PAW double counting   =    189776.08300573  -190649.19012136
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7883.44571316
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59536363 eV

  energy without entropy =    -2067.59536358  energy(sigma->0) =    -2067.59536361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1221: real time      1.1365
    SETDIJ:  cpu time      1.7567: real time      1.7576
    EDDIAG:  cpu time      2.3654: real time      2.3673
  RMM-DIIS:  cpu time      8.4576: real time      8.4655
    ORTHCH:  cpu time      0.6284: real time      0.6285
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.3401: real time      0.3408
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6734: real time     14.6992

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.2696477E-02  (-0.1252432E-02)
 number of electron    1296.0000076 magnetization     144.0000012
 augmentation part      230.4537505 magnetization     101.8288905

 Broyden mixing:
  rms(total) = 0.49343E-01    rms(broyden)= 0.49326E-01
  rms(prec ) = 0.50457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8251
  1.3012  1.3012  0.6691  0.5227  0.3310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28783.47352275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.87506423
  PAW double counting   =    189827.92622553  -190701.93235432
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7876.17756149
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59266715 eV

  energy without entropy =    -2067.59266710  energy(sigma->0) =    -2067.59266713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1262: real time      1.1373
    SETDIJ:  cpu time      1.7526: real time      1.7534
    EDDIAG:  cpu time      2.3838: real time      2.3854
  RMM-DIIS:  cpu time      9.0572: real time      9.0651
    ORTHCH:  cpu time      0.6091: real time      0.6097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3380: real time      0.3380
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.2697: real time     15.2918

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.7010667E-03  (-0.5404802E-03)
 number of electron    1296.0000076 magnetization     144.0000012
 augmentation part      230.4521732 magnetization     101.8446294

 Broyden mixing:
  rms(total) = 0.44316E-01    rms(broyden)= 0.44300E-01
  rms(prec ) = 0.45049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9051
  1.6564  1.6564  0.7837  0.6179  0.3147  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28784.30146203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.86391841
  PAW double counting   =    189847.88955848  -190722.07122464
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7875.16364010
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59336822 eV

  energy without entropy =    -2067.59336817  energy(sigma->0) =    -2067.59336819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1207: real time      1.1373
    SETDIJ:  cpu time      1.7533: real time      1.7542
    EDDIAG:  cpu time      2.3698: real time      2.3714
  RMM-DIIS:  cpu time      8.5197: real time      8.5272
    ORTHCH:  cpu time      0.6017: real time      0.6017
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3395: real time      0.3402
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.7075: real time     14.7349

 eigenvalue-minimisations  :  3602
 total energy-change (2. order) :-0.3346777E-03  (-0.1784502E-03)
 number of electron    1296.0000076 magnetization     144.0000013
 augmentation part      230.4229586 magnetization     101.8553894

 Broyden mixing:
  rms(total) = 0.16663E-01    rms(broyden)= 0.16633E-01
  rms(prec ) = 0.17167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9792
  2.2195  1.3245  1.3245  0.7027  0.6030  0.3154  0.3650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28783.91792334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.76123663
  PAW double counting   =    189852.79476217  -190727.22618513
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7875.19507488
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59370289 eV

  energy without entropy =    -2067.59370285  energy(sigma->0) =    -2067.59370287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1212: real time      1.1359
    SETDIJ:  cpu time      1.7559: real time      1.7568
    EDDIAG:  cpu time      2.3307: real time      2.3319
  RMM-DIIS:  cpu time      8.4038: real time      8.4112
    ORTHCH:  cpu time      0.6095: real time      0.6102
       DOS:  cpu time      0.0010: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     14.2221: real time     14.2469

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.4474337E-04  (-0.8911906E-04)
 number of electron    1296.0000076 magnetization     144.0000013
 augmentation part      230.4229586 magnetization     101.8553894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.81428491
  Ewald energy   TEWEN  =    -60490.92683777
  -Hartree energ DENC   =    -28780.95634300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.59394945
  PAW double counting   =    189823.50516071  -190697.81998964
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -7878.10600682
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59374764 eV

  energy without entropy =    -2067.59374759  energy(sigma->0) =    -2067.59374761


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6386       2 -54.6371       3 -54.6390       4 -54.6399       5 -54.6391
       6 -54.6408       7 -54.6380       8 -54.6367       9 -54.6388      10 -54.6374
      11 -54.6364      12 -54.6389      13 -54.6404      14 -54.6388      15 -54.6403
      16 -54.6389      17 -54.6370      18 -54.6388      19 -54.6385      20 -54.6370
      21 -54.6390      22 -54.6400      23 -54.6391      24 -54.6409      25 -54.6381
      26 -54.6366      27 -54.6386      28 -54.6378      29 -54.6366      30 -54.6389
      31 -54.6402      32 -54.6390      33 -54.6405      34 -54.6386      35 -54.6368
      36 -54.6388      37 -76.9802      38 -76.8455      39 -76.9847      40 -76.8421
      41 -77.2824      42 -77.2900      43 -76.8384      44 -76.8234      45 -76.9850
      46 -76.8540      47 -76.9888      48 -76.8410      49 -77.2817      50 -77.2933
      51 -76.8284      52 -76.8326      53 -76.9880      54 -76.8519      55 -76.9829
      56 -76.8471      57 -77.2854      58 -77.2922      59 -76.8252      60 -76.8180
      61 -76.9955      62 -76.8464      63 -76.9868      64 -76.8485      65 -77.2982
      66 -77.2975      67 -76.8095      68 -76.8078      69 -76.9871      70 -76.8441
      71 -76.9922      72 -76.8453      73 -77.2971      74 -77.2969      75 -76.8118
      76 -76.8109      77 -76.9922      78 -76.8479      79 -76.9945      80 -76.8447
      81 -77.2969      82 -77.2984      83 -76.8079      84 -76.8116      85 -76.9840
      86 -76.8420      87 -76.9856      88 -76.8516      89 -77.2925      90 -77.2816
      91 -76.8322      92 -76.8250      93 -76.9847      94 -76.8460      95 -76.9873
      96 -76.8473      97 -77.2910      98 -77.2849      99 -76.8171     100 -76.8393
     101 -76.9886     102 -76.8412     103 -76.9816     104 -76.8537     105 -77.2936
     106 -77.2827     107 -76.8230     108 -76.8281     109 -76.9802     110 -76.8458
     111 -76.9847     112 -76.8421     113 -77.2831     114 -77.2902     115 -76.8382
     116 -76.8232     117 -76.9854     118 -76.8545     119 -76.9885     120 -76.8416
     121 -77.2816     122 -77.2934     123 -76.8287     124 -76.8327     125 -76.9887
     126 -76.8523     127 -76.9827     128 -76.8472     129 -77.2851     130 -77.2925
     131 -76.8252     132 -76.8173     133 -76.9960     134 -76.8471     135 -76.9865
     136 -76.8488     137 -77.2981     138 -77.2979     139 -76.8093     140 -76.8077
     141 -76.9864     142 -76.8444     143 -76.9915     144 -76.8464     145 -77.2965
     146 -77.2972     147 -76.8119     148 -76.8102     149 -76.9923     150 -76.8488
     151 -76.9945     152 -76.8446     153 -77.2968     154 -77.2993     155 -76.8074
     156 -76.8109     157 -76.9837     158 -76.8418     159 -76.9848     160 -76.8516
     161 -77.2924     162 -77.2814     163 -76.8317     164 -76.8248     165 -76.9850
     166 -76.8462     167 -76.9880     168 -76.8463     169 -77.2911     170 -77.2844
     171 -76.8168     172 -76.8389     173 -76.9888     174 -76.8413     175 -76.9805
     176 -76.8536     177 -77.2940     178 -77.2825     179 -76.8232     180 -76.8277
     181 -89.8826     182 -89.8839     183 -89.8819     184 -89.8791     185 -89.8702
     186 -89.8856     187 -89.8789     188 -89.8805     189 -89.8809     190 -89.8785
     191 -89.8783     192 -89.8793     193 -89.8862     194 -89.8813     195 -89.8835
     196 -89.8712     197 -89.8785     198 -89.8832     199 -89.8835     200 -89.8834
     201 -89.8820     202 -89.8792     203 -89.8708     204 -89.8862     205 -89.8792
     206 -89.8811     207 -89.8816     208 -89.8793     209 -89.8794     210 -89.8794
     211 -89.8861     212 -89.8810     213 -89.8838     214 -89.8706     215 -89.8788
     216 -89.8832



 E-fermi :   1.1580     XC(G=0): -10.3403     alpha+bet : -9.3665

 Fermi energy:         1.1579785187

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6575      1.00000
      2     -19.5191      1.00000
      3     -19.5097      1.00000
      4     -19.4869      1.00000
      5     -19.4810      1.00000
      6     -19.4134      1.00000
      7     -19.4133      1.00000
      8     -19.3737      1.00000
      9     -19.3666      1.00000
     10     -19.3652      1.00000
     11     -19.3594      1.00000
     12     -19.3560      1.00000
     13     -19.3557      1.00000
     14     -19.3449      1.00000
     15     -19.3448      1.00000
     16     -19.3367      1.00000
     17     -19.3365      1.00000
     18     -19.2947      1.00000
     19     -19.2945      1.00000
     20     -19.2792      1.00000
     21     -19.2790      1.00000
     22     -19.2723      1.00000
     23     -19.2722      1.00000
     24     -19.2353      1.00000
     25     -19.2349      1.00000
     26     -19.2301      1.00000
     27     -19.2299      1.00000
     28     -19.2073      1.00000
     29     -19.2002      1.00000
     30     -19.1966      1.00000
     31     -19.1959      1.00000
     32     -19.1891      1.00000
     33     -19.1854      1.00000
     34     -19.1822      1.00000
     35     -19.1795      1.00000
     36     -19.1377      1.00000
     37     -18.3664      1.00000
     38     -18.3605      1.00000
     39     -18.3369      1.00000
     40     -18.3347      1.00000
     41     -18.3335      1.00000
     42     -18.3301      1.00000
     43     -18.2830      1.00000
     44     -18.2590      1.00000
     45     -18.2589      1.00000
     46     -18.2545      1.00000
     47     -18.2544      1.00000
     48     -18.2474      1.00000
     49     -18.2473      1.00000
     50     -18.2442      1.00000
     51     -18.2441      1.00000
     52     -18.2307      1.00000
     53     -18.2306      1.00000
     54     -18.2268      1.00000
     55     -18.2267      1.00000
     56     -18.2245      1.00000
     57     -18.2209      1.00000
     58     -18.1755      1.00000
     59     -18.1755      1.00000
     60     -18.1580      1.00000
     61     -18.1576      1.00000
     62     -18.1553      1.00000
     63     -18.1540      1.00000
     64     -18.1388      1.00000
     65     -18.1386      1.00000
     66     -18.1352      1.00000
     67     -18.1351      1.00000
     68     -18.0734      1.00000
     69     -18.0690      1.00000
     70     -18.0606      1.00000
     71     -18.0605      1.00000
     72     -18.0520      1.00000
     73     -18.0509      1.00000
     74     -18.0303      1.00000
     75     -18.0070      1.00000
     76     -18.0070      1.00000
     77     -18.0045      1.00000
     78     -18.0043      1.00000
     79     -17.9772      1.00000
     80     -17.9746      1.00000
     81     -17.9726      1.00000
     82     -17.9704      1.00000
     83     -17.9698      1.00000
     84     -17.9532      1.00000
     85     -17.9530      1.00000
     86     -17.9490      1.00000
     87     -17.9469      1.00000
     88     -17.9454      1.00000
     89     -17.9447      1.00000
     90     -17.9304      1.00000
     91     -17.9303      1.00000
     92     -17.9251      1.00000
     93     -17.9250      1.00000
     94     -17.9228      1.00000
     95     -17.9225      1.00000
     96     -17.9218      1.00000
     97     -17.9200      1.00000
     98     -17.9191      1.00000
     99     -17.9157      1.00000
    100     -17.9150      1.00000
    101     -17.9148      1.00000
    102     -17.9130      1.00000
    103     -17.9129      1.00000
    104     -17.9012      1.00000
    105     -17.8976      1.00000
    106     -17.8964      1.00000
    107     -17.8953      1.00000
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    109     -17.8928      1.00000
    110     -17.8919      1.00000
    111     -17.8915      1.00000
    112     -17.8876      1.00000
    113     -17.8803      1.00000
    114     -17.8724      1.00000
    115     -17.8701      1.00000
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    120     -17.8469      1.00000
    121     -17.8458      1.00000
    122     -17.8422      1.00000
    123     -17.8400      1.00000
    124     -17.8384      1.00000
    125     -17.8347      1.00000
    126     -17.8346      1.00000
    127     -17.8336      1.00000
    128     -17.8333      1.00000
    129     -17.8329      1.00000
    130     -17.8327      1.00000
    131     -17.8325      1.00000
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    134     -17.8080      1.00000
    135     -17.8077      1.00000
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    138     -17.7939      1.00000
    139     -17.7938      1.00000
    140     -17.7845      1.00000
    141     -17.7834      1.00000
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    143     -17.7792      1.00000
    144     -17.7464      1.00000
    145      -6.7633      1.00000
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    183      -5.5960      1.00000
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    191      -5.4994      1.00000
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    200      -5.4084      1.00000
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    203      -5.3994      1.00000
    204      -5.3943      1.00000
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    206      -5.3699      1.00000
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    209      -5.3625      1.00000
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    896      12.3576      0.00000
 Fermi energy:         1.1579785187

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4463      1.00000
      2     -19.3064      1.00000
      3     -19.2956      1.00000
      4     -19.2741      1.00000
      5     -19.2685      1.00000
      6     -19.1967      1.00000
      7     -19.1965      1.00000
      8     -19.1586      1.00000
      9     -19.1522      1.00000
     10     -19.1488      1.00000
     11     -19.1431      1.00000
     12     -19.1428      1.00000
     13     -19.1424      1.00000
     14     -19.1230      1.00000
     15     -19.1230      1.00000
     16     -19.1141      1.00000
     17     -19.1138      1.00000
     18     -19.0783      1.00000
     19     -19.0780      1.00000
     20     -19.0612      1.00000
     21     -19.0609      1.00000
     22     -19.0531      1.00000
     23     -19.0529      1.00000
     24     -19.0141      1.00000
     25     -19.0138      1.00000
     26     -19.0071      1.00000
     27     -19.0070      1.00000
     28     -18.9874      1.00000
     29     -18.9808      1.00000
     30     -18.9621      1.00000
     31     -18.9586      1.00000
     32     -18.9552      1.00000
     33     -18.9540      1.00000
     34     -18.9528      1.00000
     35     -18.9490      1.00000
     36     -18.9094      1.00000
     37     -18.2191      1.00000
     38     -18.2137      1.00000
     39     -18.1615      1.00000
     40     -18.1593      1.00000
     41     -18.1590      1.00000
     42     -18.1553      1.00000
     43     -18.0979      1.00000
     44     -18.0753      1.00000
     45     -18.0752      1.00000
     46     -18.0688      1.00000
     47     -18.0685      1.00000
     48     -18.0511      1.00000
     49     -18.0510      1.00000
     50     -18.0477      1.00000
     51     -18.0475      1.00000
     52     -18.0439      1.00000
     53     -18.0437      1.00000
     54     -18.0401      1.00000
     55     -18.0399      1.00000
     56     -18.0204      1.00000
     57     -18.0161      1.00000
     58     -17.9603      1.00000
     59     -17.9603      1.00000
     60     -17.9535      1.00000
     61     -17.9534      1.00000
     62     -17.9505      1.00000
     63     -17.9491      1.00000
     64     -17.9490      1.00000
     65     -17.9487      1.00000
     66     -17.9327      1.00000
     67     -17.9327      1.00000
     68     -17.8841      1.00000
     69     -17.8797      1.00000
     70     -17.8562      1.00000
     71     -17.8548      1.00000
     72     -17.8487      1.00000
     73     -17.7905      1.00000
     74     -17.7904      1.00000
     75     -17.7279      1.00000
     76     -17.7278      1.00000
     77     -17.7260      1.00000
     78     -17.7257      1.00000
     79     -17.6988      1.00000
     80     -17.6968      1.00000
     81     -17.6961      1.00000
     82     -17.6951      1.00000
     83     -17.6935      1.00000
     84     -17.6771      1.00000
     85     -17.6753      1.00000
     86     -17.6744      1.00000
     87     -17.6730      1.00000
     88     -17.6659      1.00000
     89     -17.6656      1.00000
     90     -17.6567      1.00000
     91     -17.6565      1.00000
     92     -17.6342      1.00000
     93     -17.6341      1.00000
     94     -17.6330      1.00000
     95     -17.6325      1.00000
     96     -17.6304      1.00000
     97     -17.6299      1.00000
     98     -17.6274      1.00000
     99     -17.6274      1.00000
    100     -17.6230      1.00000
    101     -17.6212      1.00000
    102     -17.6207      1.00000
    103     -17.6161      1.00000
    104     -17.6025      1.00000
    105     -17.6019      1.00000
    106     -17.6018      1.00000
    107     -17.6003      1.00000
    108     -17.5988      1.00000
    109     -17.5980      1.00000
    110     -17.5976      1.00000
    111     -17.5970      1.00000
    112     -17.5809      1.00000
    113     -17.5708      1.00000
    114     -17.5703      1.00000
    115     -17.5672      1.00000
    116     -17.5649      1.00000
    117     -17.5629      1.00000
    118     -17.5604      1.00000
    119     -17.5486      1.00000
    120     -17.5484      1.00000
    121     -17.5411      1.00000
    122     -17.5364      1.00000
    123     -17.5354      1.00000
    124     -17.5330      1.00000
    125     -17.5319      1.00000
    126     -17.5280      1.00000
    127     -17.5268      1.00000
    128     -17.5259      1.00000
    129     -17.5257      1.00000
    130     -17.5256      1.00000
    131     -17.5244      1.00000
    132     -17.5222      1.00000
    133     -17.5220      1.00000
    134     -17.4963      1.00000
    135     -17.4960      1.00000
    136     -17.4847      1.00000
    137     -17.4846      1.00000
    138     -17.4781      1.00000
    139     -17.4779      1.00000
    140     -17.4694      1.00000
    141     -17.4694      1.00000
    142     -17.4644      1.00000
    143     -17.4580      1.00000
    144     -17.4236      1.00000
    145      -6.2438      1.00000
    146      -6.2387      1.00000
    147      -6.2062      1.00000
    148      -6.1168      1.00000
    149      -6.1130      1.00000
    150      -6.1097      1.00000
    151      -6.1097      1.00000
    152      -6.0953      1.00000
    153      -6.0951      1.00000
    154      -6.0910      1.00000
    155      -6.0904      1.00000
    156      -6.0700      1.00000
    157      -6.0699      1.00000
    158      -6.0378      1.00000
    159      -6.0362      1.00000
    160      -6.0325      1.00000
    161      -6.0301      1.00000
    162      -6.0297      1.00000
    163      -6.0278      1.00000
    164      -6.0125      1.00000
    165      -6.0061      1.00000
    166      -6.0060      1.00000
    167      -5.9863      1.00000
    168      -5.9862      1.00000
    169      -5.9843      1.00000
    170      -5.9842      1.00000
    171      -5.9772      1.00000
    172      -5.9770      1.00000
    173      -5.9735      1.00000
    174      -5.9734      1.00000
    175      -5.9603      1.00000
    176      -5.9536      1.00000
    177      -5.8982      1.00000
    178      -5.8982      1.00000
    179      -5.8934      1.00000
    180      -5.8934      1.00000
    181      -4.8208      1.00000
    182      -4.7475      1.00000
    183      -4.7409      1.00000
    184      -4.6502      1.00000
    185      -4.6501      1.00000
    186      -4.6315      1.00000
    187      -4.6288      1.00000
    188      -4.6284      1.00000
    189      -4.6244      1.00000
    190      -4.6196      1.00000
    191      -4.6195      1.00000
    192      -4.6114      1.00000
    193      -4.6112      1.00000
    194      -4.6020      1.00000
    195      -4.6019      1.00000
    196      -4.6005      1.00000
    197      -4.6003      1.00000
    198      -4.5600      1.00000
    199      -4.5555      1.00000
    200      -4.5363      1.00000
    201      -4.5362      1.00000
    202      -4.5301      1.00000
    203      -4.5283      1.00000
    204      -4.5265      1.00000
    205      -4.5249      1.00000
    206      -4.5239      1.00000
    207      -4.5210      1.00000
    208      -4.5113      1.00000
    209      -4.5112      1.00000
    210      -4.5092      1.00000
    211      -4.5091      1.00000
    212      -4.4582      1.00000
    213      -4.4574      1.00000
    214      -4.4573      1.00000
    215      -4.4549      1.00000
    216      -4.4498      1.00000
    217      -4.3661      1.00000
    218      -4.3660      1.00000
    219      -4.3306      1.00000
    220      -4.3303      1.00000
    221      -4.3280      1.00000
    222      -4.3278      1.00000
    223      -4.3079      1.00000
    224      -4.3060      1.00000
    225      -4.3055      1.00000
    226      -4.3051      1.00000
    227      -4.2596      1.00000
    228      -4.2594      1.00000
    229      -4.2467      1.00000
    230      -4.2448      1.00000
    231      -4.2427      1.00000
    232      -4.2409      1.00000
    233      -4.2406      1.00000
    234      -4.2406      1.00000
    235      -4.2400      1.00000
    236      -4.2394      1.00000
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    238      -4.2385      1.00000
    239      -4.2375      1.00000
    240      -4.2373      1.00000
    241      -4.2368      1.00000
    242      -4.2367      1.00000
    243      -4.2326      1.00000
    244      -4.2324      1.00000
    245      -4.1706      1.00000
    246      -4.1635      1.00000
    247      -4.1571      1.00000
    248      -4.1549      1.00000
    249      -4.1237      1.00000
    250      -4.1035      1.00000
    251      -4.1034      1.00000
    252      -4.0897      1.00000
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    854      11.7784      0.00000
    855      11.7845      0.00000
    856      11.7893      0.00000
    857      11.8343      0.00000
    858      11.8348      0.00000
    859      11.8411      0.00000
    860      11.8411      0.00000
    861      11.8500      0.00000
    862      11.8500      0.00000
    863      11.8694      0.00000
    864      11.8695      0.00000
    865      11.8861      0.00000
    866      11.8927      0.00000
    867      11.8940      0.00000
    868      11.8959      0.00000
    869      11.9543      0.00000
    870      11.9719      0.00000
    871      11.9797      0.00000
    872      12.0484      0.00000
    873      12.0513      0.00000
    874      12.0688      0.00000
    875      12.0721      0.00000
    876      12.1574      0.00000
    877      12.1658      0.00000
    878      12.2803      0.00000
    879      12.2804      0.00000
    880      12.2805      0.00000
    881      12.2852      0.00000
    882      12.2853      0.00000
    883      12.2912      0.00000
    884      12.2949      0.00000
    885      12.4567      0.00000
    886      12.4569      0.00000
    887      12.5726      0.00000
    888      12.6092      0.00000
    889      12.6095      0.00000
    890      12.6532      0.00000
    891      12.6565      0.00000
    892      12.6855      0.00000
    893      12.6913      0.00000
    894      12.6996      0.00000
    895      12.7098      0.00000
    896      12.7290      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.592  -0.070  -0.089  -0.052  -0.120 -10.986  -0.067  -0.086
 -0.070 -10.874   0.081  -0.139  -0.014  -0.067 -11.258   0.079
 -0.089   0.081 -10.498   0.052   0.113  -0.086   0.079 -10.894
 -0.052  -0.139   0.052 -10.709   0.059  -0.050  -0.135   0.050
 -0.120  -0.014   0.113   0.059 -10.673  -0.116  -0.014   0.110
-10.986  -0.067  -0.086  -0.050  -0.116 -11.341  -0.065  -0.082
 -0.067 -11.258   0.079  -0.135  -0.014  -0.065 -11.604   0.076
 -0.086   0.079 -10.894   0.050   0.110  -0.082   0.076 -11.252
 -0.050  -0.135   0.050 -11.099   0.058  -0.048  -0.131   0.049
 -0.116  -0.014   0.110   0.058 -11.063  -0.112  -0.014   0.106
 -0.002   0.003   0.003   0.006   0.003  -0.002   0.003   0.003
 -0.003   0.007   0.006   0.013   0.005  -0.005   0.007   0.005
  0.024  -0.022   0.010   0.010   0.039   0.024  -0.022   0.010
  0.010   0.017   0.051  -0.006  -0.003   0.009   0.017   0.051
  0.038   0.010  -0.013  -0.028  -0.008   0.039   0.009  -0.013
  0.027  -0.030   0.013   0.014   0.050   0.027  -0.030   0.013
  0.014   0.021   0.064  -0.008  -0.004   0.013   0.021   0.064
  0.049   0.014  -0.013  -0.038  -0.012   0.049   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.655   0.061   0.254   0.126   0.067  -8.152   0.059   0.246
  0.061  -7.484  -0.063  -0.016   0.004   0.059  -7.987  -0.061
  0.254  -0.063  -7.806  -0.008  -0.169   0.246  -0.061  -8.299
  0.126  -0.016  -0.008  -7.535  -0.102   0.122  -0.015  -0.007
  0.067   0.004  -0.169  -0.102  -7.566   0.065   0.004  -0.163
 -8.152   0.059   0.246   0.122   0.065  -8.608   0.058   0.238
  0.059  -7.987  -0.061  -0.015   0.004   0.058  -8.447  -0.059
  0.246  -0.061  -8.299  -0.007  -0.163   0.238  -0.059  -8.750
  0.122  -0.015  -0.007  -8.037  -0.099   0.118  -0.015  -0.007
  0.065   0.004  -0.163  -0.099  -8.066   0.063   0.004  -0.158
  0.064  -0.018   0.009   0.014  -0.046   0.064  -0.018   0.009
  0.125  -0.034   0.017   0.028  -0.091   0.124  -0.034   0.017
 -0.010   0.031  -0.014  -0.008  -0.045  -0.008   0.029  -0.013
 -0.008  -0.006  -0.037   0.029   0.003  -0.008  -0.005  -0.033
 -0.027  -0.008   0.007   0.037   0.026  -0.024  -0.008   0.006
 -0.016   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.050   0.037   0.003  -0.009  -0.006  -0.045
 -0.035  -0.010   0.012   0.048   0.033  -0.031  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.405   0.112   2.458  -1.517   1.888  -8.872   0.036  -1.668   1.865  -1.396  -0.612   0.104  -0.671  -0.204  -1.015   0.100
  0.112  10.748   0.088  -0.212  -2.515   0.034  -8.512  -0.303   0.261   2.547  -0.012  -0.016   0.797  -0.397  -0.084  -0.113
  2.458   0.088   9.193  -1.856  -1.761  -1.665  -0.302  -8.187   1.560   1.154   0.063  -0.046  -0.098  -1.274  -0.076   0.020
 -1.517  -0.212  -1.856  10.146   0.563   1.863   0.258   1.558  -8.056  -0.789  -0.364   0.034   0.015   0.451   0.766  -0.005
  1.888  -2.515  -1.761   0.563  10.929  -1.397   2.545   1.161  -0.787  -9.126   0.543  -0.039  -1.101   0.195   0.202   0.165
 -8.872   0.034  -1.665   1.863  -1.397   8.589  -0.180   0.965  -2.209   0.994   0.643  -0.122   0.694   0.183   1.126  -0.102
  0.036  -8.512  -0.302   0.258   2.545  -0.180   7.586   0.508  -0.319  -2.604   0.018   0.012  -0.835   0.429   0.087   0.130
 -1.668  -0.303  -8.187   1.558   1.161   0.965   0.508   8.367  -1.341  -0.605  -0.076   0.045   0.120   1.393  -0.020  -0.024
  1.865   0.261   1.560  -8.056  -0.787  -2.209  -0.319  -1.341   7.254   1.027   0.400  -0.057  -0.007  -0.476  -0.833   0.001
 -1.396   2.547   1.154  -0.789  -9.126   0.994  -2.604  -0.605   1.027   8.589  -0.627   0.072   1.160  -0.174  -0.274  -0.188
 -0.612  -0.012   0.063  -0.364   0.543   0.643   0.018  -0.076   0.400  -0.627   3.285  -0.614   0.109   0.020  -0.022  -0.020
  0.104  -0.016  -0.046   0.034  -0.039  -0.122   0.012   0.045  -0.057   0.072  -0.614   0.143  -0.024  -0.000   0.003   0.005
 -0.671   0.797  -0.098   0.015  -1.101   0.694  -0.835   0.120  -0.007   1.160   0.109  -0.024   0.603  -0.003   0.057  -0.100
 -0.204  -0.397  -1.274   0.451   0.195   0.183   0.429   1.393  -0.476  -0.174   0.020  -0.000  -0.003   0.509   0.055  -0.000
 -1.015  -0.084  -0.076   0.766   0.202   1.126   0.087  -0.020  -0.833  -0.274  -0.022   0.003   0.057   0.055   0.446  -0.009
  0.100  -0.113   0.020  -0.005   0.165  -0.102   0.130  -0.024   0.001  -0.188  -0.020   0.005  -0.100  -0.000  -0.009   0.020
  0.008   0.061   0.209  -0.052  -0.016  -0.010  -0.070  -0.241   0.063   0.016  -0.001   0.000  -0.000  -0.087  -0.009   0.000
  0.174  -0.002  -0.023  -0.118  -0.036  -0.201  -0.002   0.028   0.140   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.089   0.376   3.030  -0.115   2.248  -4.619  -0.266  -2.351   0.177  -1.802   0.012  -0.027  -0.278  -0.200  -0.183   0.025
  0.376   8.988  -0.433  -0.041  -1.320  -0.269  -6.060   0.311   0.055   1.115  -0.041  -0.013   0.283  -0.122  -0.099  -0.009
  3.030  -0.433   5.331  -1.813  -2.151  -2.352   0.303  -3.267   1.493   1.639  -0.054  -0.018  -0.048  -0.321  -0.201   0.007
 -0.115  -0.041  -1.813   8.206   0.016   0.185   0.053   1.487  -5.439  -0.097  -0.061  -0.031   0.002   0.249   0.211  -0.006
  2.248  -1.320  -2.151   0.016   8.103  -1.809   1.113   1.647  -0.092  -5.413   0.071   0.066  -0.402   0.151  -0.026   0.021
 -4.619  -0.269  -2.352   0.185  -1.809   2.864   0.197   1.855  -0.159   1.432  -0.022   0.022   0.197   0.152   0.105  -0.017
 -0.266  -6.060   0.303   0.053   1.113   0.197   3.980  -0.236  -0.056  -0.899   0.033   0.010  -0.201   0.082   0.072   0.007
 -2.351   0.311  -3.267   1.487   1.647   1.855  -0.236   1.803  -1.193  -1.291   0.040   0.012   0.031   0.205   0.175  -0.007
  0.177   0.055   1.493  -5.439  -0.092  -0.159  -0.056  -1.193   3.511   0.089   0.031   0.022  -0.003  -0.180  -0.141   0.004
 -1.802   1.115   1.639  -0.097  -5.413   1.432  -0.899  -1.291   0.089   3.501  -0.033  -0.048   0.285  -0.117   0.034  -0.017
  0.012  -0.041  -0.054  -0.061   0.071  -0.022   0.033   0.040   0.031  -0.033  -0.107   0.062  -0.013   0.001  -0.001   0.003
 -0.027  -0.013  -0.018  -0.031   0.066   0.022   0.010   0.012   0.022  -0.048   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.278   0.283  -0.048   0.002  -0.402   0.197  -0.201   0.031  -0.003   0.285  -0.013   0.002   0.046  -0.001   0.004  -0.003
 -0.200  -0.122  -0.321   0.249   0.151   0.152   0.082   0.205  -0.180  -0.117   0.001   0.002  -0.001   0.037   0.020  -0.001
 -0.183  -0.099  -0.201   0.211  -0.026   0.105   0.072   0.175  -0.141   0.034  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.025  -0.009   0.007  -0.006   0.021  -0.017   0.007  -0.007   0.004  -0.017   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.004   0.011  -0.006  -0.008  -0.008  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.001   0.000   0.002  -0.002   0.016   0.002  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.500   0.784   6.013   7.298
    2        0.498   0.780   6.009   7.287
    3        0.501   0.785   6.014   7.300
    4        0.499   0.781   6.009   7.289
    5        0.500   0.784   6.013   7.298
    6        0.498   0.779   6.008   7.285
    7        0.498   0.780   6.008   7.286
    8        0.498   0.779   6.008   7.285
    9        0.498   0.779   6.007   7.284
   10        0.498   0.779   6.008   7.286
   11        0.498   0.779   6.008   7.285
   12        0.498   0.779   6.007   7.284
   13        0.499   0.781   6.009   7.289
   14        0.500   0.784   6.013   7.298
   15        0.498   0.779   6.008   7.284
   16        0.501   0.785   6.014   7.300
   17        0.498   0.780   6.008   7.286
   18        0.501   0.785   6.014   7.300
   19        0.500   0.784   6.013   7.298
   20        0.498   0.780   6.009   7.287
   21        0.501   0.785   6.014   7.301
   22        0.499   0.781   6.009   7.289
   23        0.500   0.785   6.014   7.298
   24        0.498   0.779   6.008   7.285
   25        0.498   0.780   6.008   7.286
   26        0.498   0.779   6.008   7.285
   27        0.498   0.779   6.007   7.284
   28        0.498   0.779   6.008   7.285
   29        0.498   0.780   6.008   7.286
   30        0.498   0.778   6.007   7.283
   31        0.499   0.781   6.009   7.288
   32        0.500   0.784   6.013   7.298
   33        0.498   0.779   6.008   7.284
   34        0.500   0.785   6.014   7.299
   35        0.498   0.780   6.008   7.287
   36        0.500   0.785   6.014   7.299
   37        1.599   3.540   0.000   5.139
   38        1.598   3.540   0.000   5.139
   39        1.599   3.540   0.000   5.139
   40        1.598   3.540   0.000   5.138
   41        1.599   3.550   0.000   5.149
   42        1.599   3.551   0.000   5.150
   43        1.597   3.559   0.000   5.156
   44        1.597   3.557   0.000   5.154
   45        1.599   3.541   0.000   5.140
   46        1.598   3.542   0.000   5.140
   47        1.599   3.542   0.000   5.140
   48        1.598   3.540   0.000   5.138
   49        1.599   3.550   0.000   5.149
   50        1.599   3.552   0.000   5.151
   51        1.597   3.557   0.000   5.154
   52        1.597   3.558   0.000   5.155
   53        1.599   3.543   0.000   5.142
   54        1.598   3.540   0.000   5.139
   55        1.599   3.540   0.000   5.139
   56        1.598   3.542   0.000   5.140
   57        1.599   3.552   0.000   5.151
   58        1.599   3.552   0.000   5.151
   59        1.597   3.558   0.000   5.155
   60        1.597   3.557   0.000   5.153
   61        1.599   3.540   0.000   5.139
   62        1.598   3.541   0.000   5.139
   63        1.599   3.540   0.000   5.138
   64        1.598   3.542   0.000   5.140
   65        1.599   3.550   0.000   5.149
   66        1.599   3.550   0.000   5.149
   67        1.597   3.557   0.000   5.153
   68        1.597   3.557   0.000   5.153
   69        1.599   3.540   0.000   5.138
   70        1.598   3.541   0.000   5.139
   71        1.599   3.541   0.000   5.139
   72        1.598   3.541   0.000   5.139
   73        1.599   3.550   0.000   5.149
   74        1.599   3.551   0.000   5.151
   75        1.597   3.557   0.000   5.153
   76        1.597   3.557   0.000   5.154
   77        1.599   3.541   0.000   5.139
   78        1.598   3.542   0.000   5.140
   79        1.599   3.540   0.000   5.139
   80        1.598   3.541   0.000   5.139
   81        1.599   3.551   0.000   5.151
   82        1.599   3.550   0.000   5.149
   83        1.597   3.557   0.000   5.153
   84        1.597   3.557   0.000   5.153
   85        1.599   3.540   0.000   5.139
   86        1.598   3.540   0.000   5.138
   87        1.599   3.541   0.000   5.140
   88        1.598   3.540   0.000   5.139
   89        1.599   3.552   0.000   5.151
   90        1.599   3.550   0.000   5.149
   91        1.597   3.558   0.000   5.155
   92        1.597   3.558   0.000   5.155
   93        1.599   3.540   0.000   5.139
   94        1.598   3.542   0.000   5.140
   95        1.599   3.543   0.000   5.141
   96        1.598   3.541   0.000   5.139
   97        1.599   3.551   0.000   5.150
   98        1.599   3.552   0.000   5.151
   99        1.597   3.556   0.000   5.153
  100        1.597   3.559   0.000   5.156
  101        1.599   3.541   0.000   5.140
  102        1.598   3.540   0.000   5.138
  103        1.599   3.540   0.000   5.139
  104        1.598   3.542   0.000   5.140
  105        1.599   3.552   0.000   5.151
  106        1.599   3.550   0.000   5.149
  107        1.597   3.557   0.000   5.154
  108        1.597   3.557   0.000   5.154
  109        1.599   3.540   0.000   5.139
  110        1.598   3.541   0.000   5.139
  111        1.599   3.540   0.000   5.139
  112        1.598   3.540   0.000   5.138
  113        1.599   3.550   0.000   5.149
  114        1.599   3.551   0.000   5.150
  115        1.597   3.559   0.000   5.156
  116        1.597   3.557   0.000   5.154
  117        1.599   3.541   0.000   5.140
  118        1.598   3.542   0.000   5.140
  119        1.599   3.541   0.000   5.140
  120        1.598   3.540   0.000   5.138
  121        1.599   3.550   0.000   5.149
  122        1.599   3.552   0.000   5.151
  123        1.597   3.557   0.000   5.154
  124        1.597   3.558   0.000   5.155
  125        1.599   3.543   0.000   5.142
  126        1.598   3.540   0.000   5.139
  127        1.599   3.540   0.000   5.139
  128        1.598   3.542   0.000   5.140
  129        1.599   3.552   0.000   5.151
  130        1.599   3.552   0.000   5.151
  131        1.597   3.558   0.000   5.155
  132        1.597   3.556   0.000   5.153
  133        1.599   3.541   0.000   5.139
  134        1.598   3.541   0.000   5.139
  135        1.599   3.540   0.000   5.138
  136        1.598   3.542   0.000   5.140
  137        1.599   3.550   0.000   5.149
  138        1.599   3.550   0.000   5.149
  139        1.597   3.557   0.000   5.153
  140        1.597   3.556   0.000   5.153
  141        1.599   3.540   0.000   5.138
  142        1.598   3.541   0.000   5.139
  143        1.599   3.540   0.000   5.139
  144        1.598   3.541   0.000   5.139
  145        1.599   3.549   0.000   5.149
  146        1.599   3.551   0.000   5.151
  147        1.597   3.557   0.000   5.153
  148        1.597   3.557   0.000   5.153
  149        1.599   3.540   0.000   5.139
  150        1.598   3.542   0.000   5.140
  151        1.599   3.540   0.000   5.139
  152        1.598   3.541   0.000   5.139
  153        1.599   3.551   0.000   5.151
  154        1.599   3.550   0.000   5.149
  155        1.597   3.557   0.000   5.153
  156        1.597   3.557   0.000   5.153
  157        1.599   3.540   0.000   5.139
  158        1.598   3.540   0.000   5.138
  159        1.599   3.541   0.000   5.140
  160        1.598   3.540   0.000   5.139
  161        1.599   3.552   0.000   5.151
  162        1.599   3.550   0.000   5.149
  163        1.597   3.558   0.000   5.155
  164        1.597   3.558   0.000   5.155
  165        1.599   3.540   0.000   5.139
  166        1.598   3.542   0.000   5.140
  167        1.599   3.543   0.000   5.141
  168        1.598   3.541   0.000   5.139
  169        1.599   3.551   0.000   5.150
  170        1.599   3.552   0.000   5.151
  171        1.597   3.556   0.000   5.153
  172        1.597   3.559   0.000   5.156
  173        1.599   3.541   0.000   5.140
  174        1.598   3.540   0.000   5.138
  175        1.599   3.540   0.000   5.139
  176        1.598   3.542   0.000   5.140
  177        1.599   3.552   0.000   5.151
  178        1.599   3.550   0.000   5.149
  179        1.597   3.557   0.000   5.154
  180        1.597   3.557   0.000   5.154
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.660   1.021   0.000   1.681
  184        0.660   1.022   0.000   1.682
  185        0.660   1.025   0.000   1.685
  186        0.659   1.020   0.000   1.679
  187        0.659   1.021   0.000   1.681
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.679
  194        0.660   1.021   0.000   1.681
  195        0.659   1.020   0.000   1.679
  196        0.660   1.024   0.000   1.685
  197        0.660   1.023   0.000   1.682
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.020   0.000   1.679
  201        0.660   1.021   0.000   1.681
  202        0.660   1.022   0.000   1.682
  203        0.660   1.025   0.000   1.685
  204        0.659   1.020   0.000   1.679
  205        0.659   1.021   0.000   1.681
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.681
  211        0.659   1.020   0.000   1.679
  212        0.660   1.021   0.000   1.681
  213        0.659   1.020   0.000   1.679
  214        0.660   1.025   0.000   1.685
  215        0.660   1.022   0.000   1.682
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        271.850 575.715 216.3611063.926



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.257   3.348
    2        0.020   0.070   3.266   3.356
    3        0.020   0.070   3.258   3.348
    4        0.020   0.070   3.263   3.353
    5        0.020   0.070   3.260   3.350
    6        0.020   0.070   3.268   3.358
    7        0.020   0.070   3.269   3.359
    8        0.020   0.070   3.272   3.362
    9        0.020   0.070   3.271   3.361
   10        0.020   0.070   3.269   3.359
   11        0.020   0.070   3.271   3.361
   12        0.020   0.070   3.271   3.361
   13        0.020   0.070   3.263   3.353
   14        0.020   0.070   3.259   3.350
   15        0.020   0.070   3.268   3.358
   16        0.020   0.070   3.257   3.347
   17        0.020   0.070   3.266   3.356
   18        0.020   0.070   3.258   3.348
   19        0.020   0.070   3.257   3.347
   20        0.020   0.070   3.266   3.356
   21        0.020   0.070   3.257   3.348
   22        0.020   0.070   3.263   3.353
   23        0.020   0.070   3.259   3.350
   24        0.020   0.070   3.268   3.358
   25        0.020   0.070   3.269   3.359
   26        0.020   0.070   3.272   3.362
   27        0.020   0.070   3.271   3.361
   28        0.020   0.070   3.269   3.359
   29        0.020   0.070   3.271   3.361
   30        0.020   0.070   3.271   3.361
   31        0.020   0.070   3.263   3.353
   32        0.020   0.070   3.260   3.350
   33        0.020   0.070   3.269   3.359
   34        0.020   0.070   3.257   3.347
   35        0.020   0.070   3.266   3.356
   36        0.020   0.070   3.258   3.348
   37        0.006   0.113   0.000   0.120
   38        0.007   0.114   0.000   0.121
   39        0.006   0.113   0.000   0.120
   40        0.007   0.111   0.000   0.117
   41        0.008   0.035   0.000   0.044
   42        0.008   0.036   0.000   0.045
   43        0.011   0.123   0.000   0.134
   44        0.011   0.124   0.000   0.135
   45        0.006   0.113   0.000   0.120
   46        0.007   0.114   0.000   0.120
   47        0.006   0.114   0.000   0.120
   48        0.007   0.112   0.000   0.118
   49        0.008   0.036   0.000   0.045
   50        0.009   0.036   0.000   0.045
   51        0.011   0.123   0.000   0.134
   52        0.011   0.123   0.000   0.134
   53        0.006   0.114   0.000   0.120
   54        0.007   0.113   0.000   0.119
   55        0.006   0.114   0.000   0.120
   56        0.007   0.111   0.000   0.118
   57        0.008   0.036   0.000   0.044
   58        0.008   0.036   0.000   0.044
   59        0.011   0.123   0.000   0.135
   60        0.011   0.124   0.000   0.135
   61        0.006   0.111   0.000   0.117
   62        0.007   0.111   0.000   0.118
   63        0.006   0.111   0.000   0.117
   64        0.007   0.111   0.000   0.118
   65        0.008   0.033   0.000   0.041
   66        0.008   0.033   0.000   0.042
   67        0.011   0.123   0.000   0.134
   68        0.011   0.123   0.000   0.135
   69        0.006   0.111   0.000   0.117
   70        0.007   0.112   0.000   0.118
   71        0.006   0.111   0.000   0.117
   72        0.007   0.111   0.000   0.118
   73        0.008   0.033   0.000   0.042
   74        0.008   0.034   0.000   0.042
   75        0.011   0.123   0.000   0.134
   76        0.011   0.123   0.000   0.134
   77        0.006   0.111   0.000   0.117
   78        0.007   0.111   0.000   0.118
   79        0.006   0.111   0.000   0.117
   80        0.007   0.112   0.000   0.118
   81        0.008   0.034   0.000   0.042
   82        0.008   0.033   0.000   0.042
   83        0.011   0.123   0.000   0.135
   84        0.011   0.123   0.000   0.134
   85        0.006   0.114   0.000   0.120
   86        0.007   0.112   0.000   0.118
   87        0.006   0.113   0.000   0.120
   88        0.007   0.113   0.000   0.120
   89        0.008   0.036   0.000   0.044
   90        0.008   0.036   0.000   0.045
   91        0.011   0.123   0.000   0.134
   92        0.011   0.123   0.000   0.135
   93        0.006   0.113   0.000   0.120
   94        0.007   0.111   0.000   0.118
   95        0.006   0.114   0.000   0.120
   96        0.007   0.114   0.000   0.121
   97        0.008   0.036   0.000   0.044
   98        0.008   0.036   0.000   0.044
   99        0.011   0.124   0.000   0.135
  100        0.011   0.123   0.000   0.134
  101        0.006   0.113   0.000   0.120
  102        0.007   0.111   0.000   0.117
  103        0.006   0.114   0.000   0.120
  104        0.007   0.114   0.000   0.120
  105        0.009   0.036   0.000   0.045
  106        0.008   0.035   0.000   0.044
  107        0.011   0.124   0.000   0.135
  108        0.011   0.123   0.000   0.134
  109        0.006   0.113   0.000   0.120
  110        0.007   0.114   0.000   0.121
  111        0.006   0.113   0.000   0.120
  112        0.007   0.111   0.000   0.117
  113        0.008   0.035   0.000   0.044
  114        0.008   0.036   0.000   0.045
  115        0.011   0.123   0.000   0.134
  116        0.011   0.123   0.000   0.135
  117        0.006   0.113   0.000   0.120
  118        0.007   0.114   0.000   0.120
  119        0.006   0.113   0.000   0.120
  120        0.007   0.112   0.000   0.118
  121        0.008   0.036   0.000   0.045
  122        0.009   0.036   0.000   0.045
  123        0.011   0.123   0.000   0.134
  124        0.011   0.123   0.000   0.134
  125        0.006   0.114   0.000   0.120
  126        0.007   0.113   0.000   0.119
  127        0.006   0.114   0.000   0.120
  128        0.007   0.111   0.000   0.118
  129        0.008   0.036   0.000   0.044
  130        0.008   0.036   0.000   0.045
  131        0.011   0.123   0.000   0.135
  132        0.011   0.124   0.000   0.135
  133        0.006   0.111   0.000   0.117
  134        0.007   0.111   0.000   0.118
  135        0.006   0.111   0.000   0.117
  136        0.007   0.111   0.000   0.118
  137        0.008   0.033   0.000   0.041
  138        0.008   0.033   0.000   0.042
  139        0.011   0.123   0.000   0.134
  140        0.011   0.123   0.000   0.135
  141        0.006   0.111   0.000   0.117
  142        0.007   0.112   0.000   0.118
  143        0.006   0.111   0.000   0.117
  144        0.007   0.111   0.000   0.118
  145        0.008   0.033   0.000   0.042
  146        0.008   0.034   0.000   0.042
  147        0.011   0.123   0.000   0.134
  148        0.011   0.123   0.000   0.134
  149        0.006   0.111   0.000   0.117
  150        0.007   0.111   0.000   0.118
  151        0.006   0.111   0.000   0.117
  152        0.007   0.112   0.000   0.118
  153        0.008   0.034   0.000   0.042
  154        0.008   0.033   0.000   0.042
  155        0.011   0.123   0.000   0.135
  156        0.011   0.123   0.000   0.134
  157        0.006   0.114   0.000   0.120
  158        0.007   0.112   0.000   0.118
  159        0.006   0.113   0.000   0.120
  160        0.007   0.113   0.000   0.120
  161        0.008   0.036   0.000   0.044
  162        0.008   0.036   0.000   0.045
  163        0.011   0.123   0.000   0.134
  164        0.011   0.123   0.000   0.135
  165        0.006   0.113   0.000   0.120
  166        0.007   0.111   0.000   0.118
  167        0.006   0.114   0.000   0.120
  168        0.007   0.114   0.000   0.121
  169        0.008   0.036   0.000   0.045
  170        0.008   0.036   0.000   0.044
  171        0.011   0.124   0.000   0.135
  172        0.011   0.123   0.000   0.134
  173        0.006   0.113   0.000   0.120
  174        0.007   0.111   0.000   0.117
  175        0.006   0.114   0.000   0.120
  176        0.007   0.114   0.000   0.120
  177        0.009   0.036   0.000   0.045
  178        0.008   0.035   0.000   0.044
  179        0.011   0.123   0.000   0.135
  180        0.011   0.123   0.000   0.134
  181        0.011   0.026   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.293  17.230 117.532 137.055

    CHARGE:  cpu time      0.1087: real time      0.1087
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0182: real time      1.0187
    STRESS:  cpu time      7.3316: real time      7.3370
    FORCOR:  cpu time      1.1225: real time      1.1230
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3276.81428  3276.81428  3276.81428
  Ewald  -22934.38606-18023.91237-19533.52680     0.02606     0.01623  1015.12800
  Hartree  8273.42646 10479.22657 10029.57339    -0.07092    -0.06770   514.45440
  E(xc)   -6627.95075 -6631.16383 -6630.75206    -0.00108    -0.00051     4.57723
  Local   -4326.52736-11404.44149 -9432.10316     0.06277     0.07855 -1615.31201
  n-local -2831.79854 -2786.39240 -2795.85688     0.01013     0.00154   -10.98355
  augment  2444.29171  2423.49852  2420.38243    -0.00295    -0.00722     7.54449
  Kinetic 22729.45021 22672.99550 22668.69962    -0.00594    -0.02262    82.31857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.31995     6.62480     3.23082     0.01807    -0.00173    -2.27286
  in kB       1.99303     3.97700     1.93952     0.01085    -0.00104    -1.36444
  external pressure =        2.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2668.87
      direct lattice vectors                 reciprocal lattice vectors
    11.491759322  0.000013915  0.353952284     0.087094508 -0.000000069 -0.002455495
     0.000014628 15.936627742  0.000069528    -0.000000067  0.062748532 -0.000000276
     0.411216518  0.000064512 14.585531908    -0.002113553 -0.000000297  0.068620681

  length of vectors
    11.497208989 15.936627742 14.591327564     0.087129116  0.062748532  0.068653222


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E+02 0.335E+02 0.107E+02   0.145E+02 -.334E+02 -.106E+02   0.160E+01 -.247E+00 -.118E-01   0.116E-04 0.748E-02 0.244E-02
   -.171E+02 -.333E+02 0.116E+02   0.156E+02 0.332E+02 -.116E+02   0.164E+01 0.281E+00 -.433E-01   0.988E-03 -.278E-03 0.597E-03
   -.153E+02 0.332E+02 0.114E+02   0.138E+02 -.330E+02 -.114E+02   0.159E+01 -.233E+00 -.143E-01   0.253E-03 0.753E-02 0.188E-03
   -.173E+02 -.328E+02 0.114E+02   0.158E+02 0.327E+02 -.114E+02   0.164E+01 0.284E+00 -.399E-01   0.141E-02 -.132E-02 0.379E-03
   -.161E+02 0.338E+02 0.109E+02   0.146E+02 -.336E+02 -.109E+02   0.162E+01 -.254E+00 -.284E-01   -.383E-03 0.831E-02 0.941E-03
   -.161E+02 -.330E+02 0.119E+02   0.146E+02 0.328E+02 -.119E+02   0.161E+01 0.279E+00 -.360E-01   0.188E-02 -.155E-02 0.176E-02
   -.154E+02 0.378E+02 0.116E+02   0.139E+02 -.376E+02 -.116E+02   0.156E+01 -.260E+00 0.724E-03   0.103E-02 0.112E-02 0.144E-02
   -.150E+02 -.373E+02 0.110E+02   0.135E+02 0.371E+02 -.110E+02   0.156E+01 0.254E+00 0.124E-01   0.121E-02 -.133E-02 0.552E-03
   -.148E+02 0.376E+02 0.114E+02   0.134E+02 -.375E+02 -.114E+02   0.154E+01 -.265E+00 0.824E-02   0.144E-02 0.124E-02 0.176E-02
   -.155E+02 -.377E+02 0.115E+02   0.141E+02 0.376E+02 -.116E+02   0.156E+01 0.261E+00 0.182E-02   0.118E-02 -.729E-03 0.137E-02
   -.149E+02 0.375E+02 0.110E+02   0.135E+02 -.373E+02 -.110E+02   0.156E+01 -.255E+00 0.125E-01   0.125E-02 0.149E-02 0.308E-03
   -.149E+02 -.376E+02 0.113E+02   0.135E+02 0.375E+02 -.113E+02   0.155E+01 0.268E+00 0.773E-02   0.147E-02 -.867E-03 0.142E-02
   -.172E+02 0.328E+02 0.114E+02   0.157E+02 -.327E+02 -.113E+02   0.163E+01 -.283E+00 -.376E-01   0.158E-02 0.997E-03 0.431E-03
   -.160E+02 -.339E+02 0.108E+02   0.145E+02 0.338E+02 -.108E+02   0.162E+01 0.254E+00 -.277E-01   -.521E-03 -.802E-02 0.121E-02
   -.161E+02 0.330E+02 0.120E+02   0.146E+02 -.329E+02 -.120E+02   0.161E+01 -.279E+00 -.348E-01   0.194E-02 0.120E-02 0.139E-02
   -.159E+02 -.336E+02 0.106E+02   0.145E+02 0.335E+02 -.106E+02   0.161E+01 0.245E+00 -.104E-01   -.613E-04 -.764E-02 0.222E-02
   -.170E+02 0.333E+02 0.116E+02   0.155E+02 -.332E+02 -.116E+02   0.164E+01 -.281E+00 -.400E-01   0.849E-03 -.449E-04 0.905E-03
   -.153E+02 -.333E+02 0.113E+02   0.138E+02 0.332E+02 -.113E+02   0.159E+01 0.232E+00 -.142E-01   0.329E-03 -.759E-02 0.519E-04
   -.159E+02 0.335E+02 0.107E+02   0.145E+02 -.334E+02 -.106E+02   0.160E+01 -.247E+00 -.120E-01   0.118E-03 0.744E-02 0.241E-02
   -.171E+02 -.333E+02 0.116E+02   0.156E+02 0.331E+02 -.116E+02   0.164E+01 0.281E+00 -.431E-01   0.951E-03 -.258E-03 0.572E-03
   -.153E+02 0.332E+02 0.114E+02   0.138E+02 -.330E+02 -.114E+02   0.159E+01 -.231E+00 -.143E-01   0.309E-03 0.749E-02 0.113E-03
   -.172E+02 -.328E+02 0.114E+02   0.158E+02 0.327E+02 -.113E+02   0.163E+01 0.283E+00 -.392E-01   0.146E-02 -.131E-02 0.327E-03
   -.161E+02 0.338E+02 0.109E+02   0.146E+02 -.336E+02 -.109E+02   0.162E+01 -.255E+00 -.294E-01   -.475E-03 0.834E-02 0.942E-03
   -.161E+02 -.330E+02 0.119E+02   0.146E+02 0.328E+02 -.119E+02   0.161E+01 0.279E+00 -.368E-01   0.179E-02 -.155E-02 0.185E-02
   -.154E+02 0.378E+02 0.116E+02   0.139E+02 -.376E+02 -.116E+02   0.156E+01 -.259E+00 0.343E-03   0.119E-02 0.127E-02 0.151E-02
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 -----------------------------------------------------------------------------------------------
   0.347E+01 0.166E-01 0.662E+02   -.198E-11 -.352E-11 0.812E-12   -.299E+01 -.118E-01 -.685E+02   -.161E+00 0.161E-03 0.651E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55360      3.53263      2.21048         0.066039     -0.079362      0.018918
      4.50049      1.77848      4.73083         0.047895      0.111857     -0.045216
      1.68959      3.52922      7.07490         0.034622     -0.036233     -0.007699
      4.63567      1.77763      9.59168         0.053661      0.125232     -0.004469
      1.82946      3.53106     11.93470         0.033948     -0.056244     -0.038891
      4.77357      1.78025     14.45561         0.017630      0.084566     -0.016671
      1.56142      8.85236      2.21177         0.019931     -0.095505     -0.039160
      4.50314      7.08522      4.73288         0.022316      0.071630     -0.023430
      1.69798      8.85251      7.07428         0.017086     -0.101575     -0.001458
      4.63981      7.08439      9.59299         0.026676      0.099091     -0.035267
      1.83572      8.85152     11.93708         0.022900     -0.074221     -0.020787
      4.77673      7.08420     14.45555         0.015086      0.101226     -0.001792
      1.55712     14.15889      2.21062         0.052695     -0.120382     -0.007170
      4.49658     12.40565      4.73039         0.032254      0.054933     -0.035393
      1.69489     14.15658      7.07468         0.015395     -0.087061     -0.019535
      4.63209     12.40423      9.59189         0.068203      0.074191      0.017335
      1.83302     14.15833     11.93533         0.048995     -0.113732     -0.043838
      4.76817     12.40745     14.45618         0.034042      0.037414     -0.012005
      7.29949      3.53253      2.38742         0.064581     -0.077733      0.019210
     10.24635      1.77851      4.90778         0.049191      0.109172     -0.044203
      7.43549      3.52920      7.25193         0.035477     -0.034922     -0.008410
     10.38163      1.77773      9.76858         0.053143      0.122764     -0.002662
      7.57535      3.53109     12.11164         0.033017     -0.057075     -0.040309
     10.51951      1.78030     14.63262         0.014459      0.083760     -0.017866
      7.30737      8.85232      2.38880         0.018016     -0.093929     -0.040675
     10.24910      7.08526      4.90969         0.021235      0.070470     -0.019902
      7.44391      8.85250      7.25109         0.015748     -0.101408      0.002994
     10.38588      7.08444      9.77001         0.022140      0.095085     -0.034971
      7.58175      8.85150     12.11400         0.018298     -0.073331     -0.020370
     10.52265      7.08422     14.63256         0.012343      0.100845     -0.001358
      7.30303     14.15886      2.38759         0.051912     -0.119764     -0.006711
     10.24244     12.40554      4.90744         0.032015      0.056065     -0.039033
      7.44072     14.15649      7.25169         0.016755     -0.084008     -0.021137
     10.37808     12.40416      9.76872         0.066491      0.078017      0.020717
      7.57887     14.15836     12.11230         0.050515     -0.113312     -0.043930
     10.51409     12.40748     14.63310         0.033238      0.035311     -0.010024
      1.46797      3.74977      3.98118        -0.032280     -0.080437     -0.089730
      1.60287      1.79369      1.78342        -0.027293      0.111164      0.052202
      4.26731      1.56764      1.64133        -0.023096      0.097178     -0.118942
      4.55234      3.51902      4.30074        -0.034818     -0.142485      0.052673
     11.47220      0.59174      4.49585        -0.034920     -0.050783      0.026695
      2.77980      4.71498      1.79851        -0.023916      0.036441      0.006840
      0.10715      4.17701      1.36916         0.022302      0.030738      0.040620
      3.04631      1.13986      3.89198         0.036596     -0.036562     -0.028107
      1.60142      3.74569      8.84471        -0.023998     -0.087342     -0.089310
      1.74177      1.79314      6.64444        -0.061081      0.089624      0.031667
      4.40350      1.56522      6.50055         0.003022      0.100512     -0.105786
      4.68438      3.51957      9.16716        -0.029175     -0.149350      0.046689
     11.60692      0.59077      9.35752        -0.029510     -0.049364      0.020627
      2.91355      4.71304      6.66346        -0.010127      0.031019     -0.002544
      0.24120      4.17588      6.23409         0.036162      0.026882     -0.014776
      3.18399      1.14095      8.75065         0.029106     -0.031842      0.014461
      1.73906      3.74957     13.70336         0.034934     -0.104000     -0.093867
      1.87979      1.79372     11.50428        -0.028728      0.097438      0.051364
      4.54397      1.56662     11.36322        -0.042264      0.084045     -0.100554
      4.82708      3.52025     14.02708        -0.098548     -0.170441      0.021451
     11.74434      0.59208     14.22367        -0.028818      0.005130     -0.006849
      3.05252      4.71534     11.51945        -0.013090      0.010183      0.006790
      0.37904      4.17729     11.09614         0.038480      0.026468      0.005985
      3.31932      1.13938     13.61499         0.063006     -0.016884     -0.018999
      1.47310      9.08128      3.97993        -0.017680     -0.117522     -0.096397
      1.61808      7.11320      1.78098        -0.021511      0.103745      0.062984
      4.27680      6.85671      1.63992        -0.030807      0.118715     -0.117550
      4.56192      8.82315      4.30027        -0.052187     -0.107354      0.048134
     11.47955      5.90545      4.49409        -0.030531     -0.011711      0.018984
      2.79080     10.03277      1.79560        -0.030663      0.023721      0.022450
      0.10703      9.49936      1.37325         0.061847      0.014807      0.002626
      3.04922      6.43695      3.89377         0.057213     -0.014419     -0.012226
      1.60939      9.08009      8.84415        -0.031327     -0.116823     -0.117408
      1.75413      7.11284      6.64411        -0.034633      0.115798      0.052814
      4.41177      6.85364      6.50114        -0.012478      0.124898     -0.110415
      4.69653      8.82366      9.16204        -0.018165     -0.103366      0.066191
     11.61524      5.90388      9.35382        -0.030610     -0.026022      0.024501
      2.92877     10.03204      6.66051        -0.029960     -0.032533     -0.002785
      0.24588      9.50145      6.23358         0.061895      0.010815     -0.001793
      3.18566      6.43763      8.75461         0.057829     -0.017340      0.001204
      1.74458      9.08353     13.70527        -0.015579     -0.124980     -0.109366
      1.89443      7.11354     11.50475        -0.049076      0.105039      0.048486
      4.55176      6.85599     11.36138        -0.022164      0.115924     -0.096480
      4.83245      8.82385     14.02532        -0.030633     -0.113537      0.054152
     11.75312      5.90447     14.21853        -0.029282      0.036484     -0.003508
      3.06626     10.03107     11.52161        -0.028752      0.013707      0.017167
      0.38195      9.49992     11.09804         0.055057      0.015000     -0.015602
      3.32445      6.43537     13.61498         0.062747     -0.011639     -0.005139
      1.46560     14.37007      3.98211        -0.041756     -0.085309     -0.100935
      1.60609     12.41718      1.78585        -0.032756      0.147675      0.046089
      4.26877     12.19036      1.64028        -0.020323      0.088687     -0.088617
      4.54694     14.14298      4.29979        -0.025215     -0.096321      0.052276
     11.46563     11.22144      4.49241        -0.013002     -0.009254      0.005418
      2.78243     15.34593      1.79973        -0.028270      0.049543      0.019673
      0.10545     14.79557      1.36930         0.029213      0.031898      0.017536
      3.04628     11.75909      3.89178         0.039601     -0.025526      0.007553
      1.60008     14.36933      8.84594        -0.022621     -0.097811     -0.121083
      1.74827     12.41634      6.64611        -0.092954      0.171024      0.025516
      4.40654     12.18686      6.49914         0.029809      0.102556     -0.093964
      4.68165     14.14268      9.16468        -0.029383     -0.103052      0.050326
     11.60408     11.22189      9.35679        -0.020438     -0.038722      0.004786
      2.92001     15.34449      6.66561        -0.029235      0.000823     -0.005177
      0.24069     14.79750      6.23369         0.064831      0.016416     -0.021788
      3.18592     11.75975      8.75073         0.016243     -0.033463      0.034813
      1.73635     14.37154     13.70521         0.001582     -0.099645     -0.109830
      1.88511     12.41764     11.50493        -0.033510      0.146322      0.054835
      4.54664     12.18634     11.36212        -0.033379      0.080574     -0.081270
      4.82041     14.14350     14.02522        -0.058818     -0.089373      0.034376
     11.73795     11.22363     14.22123        -0.011768     -0.027877     -0.002620
      3.05915     15.34495     11.52364        -0.035303      0.045127      0.024106
      0.37907     14.79738     11.09620         0.036702      0.035591     -0.022074
      3.31963     11.76078     13.61545         0.037358     -0.027093     -0.017526
      7.21386      3.74976      4.15809        -0.034547     -0.079579     -0.088029
      7.34875      1.79368      1.96038        -0.028037      0.110253      0.051754
     10.01315      1.56762      1.81835        -0.021465      0.098065     -0.120332
     10.29826      3.51904      4.47777        -0.036309     -0.143209      0.051403
      5.72626      0.59173      4.31897        -0.033867     -0.047674      0.024818
      8.52563      4.71489      1.97546        -0.023439      0.038366      0.006823
      5.85301      4.17698      1.54614         0.022695      0.030888      0.036414
      8.79215      1.13984      4.06889         0.037311     -0.035618     -0.024077
      7.34733      3.74566      9.02161        -0.026022     -0.086484     -0.085279
      7.48767      1.79330      6.82142        -0.060008      0.085406      0.031819
     10.14943      1.56517      6.67755         0.002154      0.100490     -0.106945
     10.43038      3.51952      9.34402        -0.030770     -0.147033      0.045787
      5.86103      0.59074      9.18046        -0.030195     -0.051366      0.021605
      8.65944      4.71294      6.84048        -0.009142      0.034982     -0.002316
      5.98716      4.17581      6.41119         0.033778      0.028327     -0.019578
      8.92991      1.14100      8.92762         0.028898     -0.031845      0.015078
      7.48503      3.74953     13.88020         0.034123     -0.103468     -0.091321
      7.62550      1.79381     11.68119        -0.025416      0.094735      0.052050
     10.28993      1.56675     11.54021        -0.044411      0.083702     -0.101285
     10.57296      3.52031     14.20415        -0.100376     -0.171474      0.020951
      5.99855      0.59211     14.04672        -0.029478      0.004304     -0.006774
      8.79832      4.71537     11.69642        -0.012207      0.010769      0.005513
      6.12484      4.17734     11.27319         0.039255      0.026238      0.006096
      9.06512      1.13936     13.79196         0.064991     -0.015732     -0.020208
      7.21896      9.08124      4.15689        -0.016885     -0.117364     -0.095054
      7.36395      7.11330      1.95798        -0.022322      0.101038      0.062048
     10.02266      6.85670      1.81705        -0.031905      0.118329     -0.119607
     10.30781      8.82315      4.47724        -0.051556     -0.105562      0.048088
      5.73370      5.90552      4.31703        -0.031161     -0.014146      0.021379
      8.53665     10.03271      1.97256        -0.029723      0.023628      0.021904
      5.85289      9.49932      1.55033         0.061997      0.015243     -0.001499
      8.79504      6.43692      4.07085         0.056936     -0.014872     -0.016477
      7.35537      9.08004      9.02105        -0.036498     -0.114506     -0.116319
      7.49991      7.11291      6.82107        -0.031150      0.111653      0.053229
     10.15783      6.85370      6.67811        -0.016791      0.123872     -0.111064
     10.44256      8.82358      9.33915        -0.022822     -0.103772      0.063544
      5.86928      5.90386      9.17684        -0.030660     -0.027189      0.025316
      8.67453     10.03210      6.83762        -0.027793     -0.033053     -0.005164
      5.99176      9.50142      6.41061         0.061199      0.011356     -0.005853
      8.93148      6.43764      8.93164         0.060707     -0.016384      0.000003
      7.49050      9.08353     13.88217        -0.018320     -0.123753     -0.107678
      7.64034      7.11371     11.68171        -0.048926      0.101335      0.047622
     10.29763      6.85595     11.53846        -0.021032      0.116586     -0.098802
     10.57845      8.82389     14.20232        -0.033325     -0.116066      0.053101
      6.00724      5.90447     14.04149        -0.029099      0.035212     -0.003101
      8.81208     10.03106     11.69853        -0.026794      0.012661      0.015284
      6.12777      9.49987     11.27509         0.056398      0.015752     -0.018525
      9.07024      6.43533     13.79192         0.064699     -0.010776     -0.004230
      7.21143     14.37013      4.15908        -0.044092     -0.084396     -0.100557
      7.35195     12.41713      1.96281        -0.032656      0.148148      0.046200
     10.01464     12.19032      1.81735        -0.020397      0.088818     -0.091983
     10.29288     14.14290      4.47672        -0.025413     -0.097418      0.052477
      5.71968     11.22148      4.31545        -0.011877     -0.012310      0.005727
      8.52830     15.34598      1.97674        -0.028554      0.049050      0.019585
      5.85126     14.79560      1.54630         0.030404      0.031367      0.016527
      8.79215     11.75906      4.06872         0.039755     -0.025732      0.009186
      7.34592     14.36934      9.02293        -0.021195     -0.098550     -0.121870
      7.49423     12.41627      6.82313        -0.096577      0.173661      0.023539
     10.15232     12.18682      6.67610         0.033158      0.103491     -0.093409
     10.42748     14.14288      9.34159        -0.028102     -0.107585      0.051839
      5.85813     11.22206      9.17974        -0.019656     -0.039906      0.005852
      8.66592     15.34452      6.84251        -0.031600     -0.001154     -0.004063
      5.98649     14.79754      6.41066         0.065817      0.015955     -0.019186
      8.93171     11.75969      8.92766         0.018825     -0.032409      0.036693
      7.48230     14.37151     13.88212        -0.000151     -0.098944     -0.107864
      7.63100     12.41775     11.68194        -0.032995      0.143312      0.054299
     10.29257     12.18637     11.53920        -0.034997      0.079771     -0.085723
     10.56632     14.14354     14.20221        -0.059975     -0.090196      0.034462
      5.99206     11.22374     14.04426        -0.010844     -0.031952     -0.001911
      8.80500     15.34494     11.70060        -0.034952      0.047921      0.024258
      6.12499     14.79737     11.27318         0.035164      0.036201     -0.023806
      9.06549     11.76080     13.79236         0.038302     -0.027285     -0.017158
     11.59461      4.36527      4.99192         0.018229     -0.122270      0.055904
      2.90224      0.95033      2.29571        -0.008229      0.079318      0.068412
     11.72943      4.36410      9.85446         0.003955     -0.106777      0.050599
      3.03946      0.94878      7.15587         0.004339      0.095887      0.066300
     11.86871      4.36542     14.71420         0.014282     -0.099390      0.061883
      3.17810      0.94982     12.01863         0.014969      0.083749      0.064579
     11.59405      9.68358      4.99116         0.006991     -0.121880      0.082390
      2.90570      6.25413      2.29737         0.001796      0.114239      0.058906
     11.73006      9.68272      9.85555         0.003151     -0.115541      0.061813
      3.04100      6.25253      7.15873        -0.007876      0.123375      0.072285
     11.86532      9.68429     14.71685        -0.006034     -0.124778      0.072895
      3.18091      6.25312     12.01844         0.008440      0.127044      0.084506
     11.59134     14.98668      4.99108         0.009771     -0.076936      0.070306
      2.90502     11.57251      2.29616         0.002735      0.101221      0.053389
     11.72658     14.98649      9.85403        -0.005755     -0.078479      0.065243
      3.04428     11.57121      7.15629         0.011935      0.102015      0.055934
     11.86379     14.98805     14.71409         0.005099     -0.103180      0.066561
      3.18143     11.57132     12.01927         0.015199      0.123437      0.056103
      5.84869      4.36528      4.81499         0.019889     -0.121928      0.055299
      8.64813      0.95038      2.47272        -0.009336      0.076728      0.065965
      5.98356      4.36404      9.67757         0.002756     -0.105331      0.047592
      8.78532      0.94876      7.33287         0.004968      0.096884      0.064742
      6.12291      4.36538     14.53709         0.012220     -0.099421      0.065379
      8.92398      0.94990     12.19550         0.013815      0.083389      0.066195
      5.84817      9.68349      4.81411         0.006344     -0.117760      0.085929
      8.65144      6.25407      2.47431         0.005363      0.114111      0.063362
      5.98417      9.68292      9.67858         0.003169     -0.123179      0.059882
      8.78692      6.25253      7.33568        -0.007202      0.125004      0.071798
      6.11940      9.68430     14.53987        -0.005372     -0.125569      0.073750
      8.92675      6.25312     12.19536         0.008469      0.127716      0.087147
      5.84537     14.98685      4.81420         0.012434     -0.084124      0.067730
      8.65086     11.57242      2.47313         0.003483      0.103785      0.052406
      5.98068     14.98640      9.67700        -0.005432     -0.074460      0.067350
      8.79016     11.57126      7.33319         0.011446      0.099356      0.060188
      6.11793     14.98803     14.53709         0.005401     -0.103049      0.067344
      8.92726     11.57117     12.19617         0.017450      0.131308      0.057834
 -----------------------------------------------------------------------------------
    total drift:                                0.319226      0.005019     -2.199939


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.59374764 eV

  energy  without entropy=    -2067.59374759  energy(sigma->0) =    -2067.59374761

 d Force = 0.9780340E-01[ 0.587E-01, 0.137E+00]  d Energy = 0.1070110E+00-0.921E-02
 d Force = 0.1189892E+03[ 0.119E+03, 0.119E+03]  d Ewald  = 0.2702853E+03-0.151E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9166: real time      2.9187


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.107011  1 .order   -0.103962   -0.172826   -0.035099
  (g-gl).g = 0.402E+00      g.g   = 0.450E+00  gl.gl    = 0.402E+00
 g(Force)  = 0.411E+00   g(Stress)= 0.391E-01 ortho     =-0.592E-01
 gamma     =   1.00036
 trial     =   0.44237
 opt step  =   0.53940  (harmonic =   0.55511) maximal distance =0.01235544
 next E    = -2067.597629   (d E  =  -0.11089)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3814: real time      8.4357
    FEWALD:  cpu time      0.0149: real time      0.0149
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23790.42 KBytes
  max/ min on nodes  :       5947.77       5947.44

    ORTHCH:  cpu time      0.8154: real time      0.8161
     LOOP+:  cpu time    156.6154: real time    156.8899


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1097: real time      1.1101
    SETDIJ:  cpu time      1.7461: real time      1.7467
     EDDAV:  cpu time     12.2468: real time     12.2553
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.3458: real time      0.3458
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.4520: real time     15.4615

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.1740873E-01  (-0.4028746E+00)
 number of electron    1296.0000061 magnetization     144.0000012
 augmentation part      230.2772849 magnetization     101.7936888

 Broyden mixing:
  rms(total) = 0.12405E+00    rms(broyden)= 0.12393E+00
  rms(prec ) = 0.13128E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28775.10233166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5330.63841577
  PAW double counting   =    189800.16683924  -190674.50092231
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7831.30314898
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.61111162 eV

  energy without entropy =    -2067.61111159  energy(sigma->0) =    -2067.61111160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1235: real time      1.1381
    SETDIJ:  cpu time      1.7480: real time      1.7488
    EDDIAG:  cpu time      2.3019: real time      2.3036
  RMM-DIIS:  cpu time      8.4338: real time      8.4420
    ORTHCH:  cpu time      0.6162: real time      0.6163
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3393: real time      0.3398
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.5653: real time     14.5911

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) : 0.1199747E-01  (-0.1005564E-01)
 number of electron    1296.0000061 magnetization     144.0000012
 augmentation part      230.3977278 magnetization     101.7619345

 Broyden mixing:
  rms(total) = 0.68210E-01    rms(broyden)= 0.68192E-01
  rms(prec ) = 0.71107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28752.57771568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.09406222
  PAW double counting   =    189641.04805044  -190515.14244183
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7852.51110561
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59911415 eV

  energy without entropy =    -2067.59911412  energy(sigma->0) =    -2067.59911413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1370
    SETDIJ:  cpu time      1.7522: real time      1.7527
    EDDIAG:  cpu time      2.3116: real time      2.3136
  RMM-DIIS:  cpu time      8.6735: real time      8.6817
    ORTHCH:  cpu time      0.6067: real time      0.6068
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3453: real time      0.3454
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8139: real time     14.8397

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.8452086E-03  (-0.3184285E-02)
 number of electron    1296.0000061 magnetization     144.0000012
 augmentation part      230.3704846 magnetization     101.8010919

 Broyden mixing:
  rms(total) = 0.53662E-01    rms(broyden)= 0.53642E-01
  rms(prec ) = 0.55632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  1.0694  0.4965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28744.75608457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.56164541
  PAW double counting   =    189608.55335002  -190482.94657238
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7859.50233415
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59995936 eV

  energy without entropy =    -2067.59995933  energy(sigma->0) =    -2067.59995934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1377
    SETDIJ:  cpu time      1.7580: real time      1.7586
    EDDIAG:  cpu time      2.3865: real time      2.3888
  RMM-DIIS:  cpu time      9.1730: real time      9.1807
    ORTHCH:  cpu time      0.6295: real time      0.6302
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4095: real time      0.4095
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.4826: real time     15.5117

 eigenvalue-minimisations  :  3941
 total energy-change (2. order) : 0.6606868E-03  (-0.7505886E-03)
 number of electron    1296.0000061 magnetization     144.0000012
 augmentation part      230.4761372 magnetization     101.7846797

 Broyden mixing:
  rms(total) = 0.40271E-01    rms(broyden)= 0.40254E-01
  rms(prec ) = 0.41019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  1.2514  0.6594  0.3203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28741.47218623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.63691321
  PAW double counting   =    189603.08874338  -190477.23372902
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7863.10907632
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59929867 eV

  energy without entropy =    -2067.59929864  energy(sigma->0) =    -2067.59929865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1206: real time      1.1370
    SETDIJ:  cpu time      1.7560: real time      1.7588
    EDDIAG:  cpu time      2.2847: real time      2.2860
  RMM-DIIS:  cpu time      8.2766: real time      8.2837
    ORTHCH:  cpu time      0.6099: real time      0.6107
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3428: real time      0.3429
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.3929: real time     14.4214

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) : 0.2295325E-03  (-0.1370644E-03)
 number of electron    1296.0000061 magnetization     144.0000011
 augmentation part      230.4494300 magnetization     101.7946667

 Broyden mixing:
  rms(total) = 0.15432E-01    rms(broyden)= 0.15401E-01
  rms(prec ) = 0.16060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  1.1841  1.1841  0.5823  0.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28741.97177182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.61678173
  PAW double counting   =    189610.90561626  -190485.25634734
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7862.38338428
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59906914 eV

  energy without entropy =    -2067.59906911  energy(sigma->0) =    -2067.59906912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1223: real time      1.1386
    SETDIJ:  cpu time      1.8509: real time      1.8515
    EDDIAG:  cpu time      2.3058: real time      2.3073
  RMM-DIIS:  cpu time      8.0687: real time      8.0755
    ORTHCH:  cpu time      0.6024: real time      0.6025
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.9506: real time     13.9759

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) : 0.4785310E-04  (-0.5659563E-04)
 number of electron    1296.0000061 magnetization     144.0000011
 augmentation part      230.4494300 magnetization     101.7946667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3281.58583698
  Ewald energy   TEWEN  =    -60550.39783521
  -Hartree energ DENC   =    -28743.34672447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.75433183
  PAW double counting   =    189624.03129137  -190498.57173308
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7860.95622325
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59902128 eV

  energy without entropy =    -2067.59902125  energy(sigma->0) =    -2067.59902127


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6208       2 -54.6219       3 -54.6208       4 -54.6240       5 -54.6212
       6 -54.6249       7 -54.6228       8 -54.6218       9 -54.6233      10 -54.6223
      11 -54.6214      12 -54.6235      13 -54.6246      14 -54.6210      15 -54.6248
      16 -54.6208      17 -54.6219      18 -54.6209      19 -54.6208      20 -54.6218
      21 -54.6207      22 -54.6241      23 -54.6213      24 -54.6251      25 -54.6229
      26 -54.6217      27 -54.6230      28 -54.6228      29 -54.6216      30 -54.6235
      31 -54.6244      32 -54.6212      33 -54.6250      34 -54.6208      35 -54.6217
      36 -54.6209      37 -76.9654      38 -76.8294      39 -76.9687      40 -76.8264
      41 -77.2694      42 -77.2782      43 -76.8273      44 -76.8095      45 -76.9709
      46 -76.8399      47 -76.9729      48 -76.8253      49 -77.2691      50 -77.2830
      51 -76.8170      52 -76.8202      53 -76.9742      54 -76.8373      55 -76.9658
      56 -76.8331      57 -77.2747      58 -77.2816      59 -76.8143      60 -76.8047
      61 -76.9787      62 -76.8291      63 -76.9701      64 -76.8319      65 -77.2864
      66 -77.2855      67 -76.7963      68 -76.7945      69 -76.9705      70 -76.8284
      71 -76.9752      72 -76.8280      73 -77.2852      74 -77.2866      75 -76.7994
      76 -76.7977      77 -76.9750      78 -76.8311      79 -76.9776      80 -76.8289
      81 -77.2865      82 -77.2869      83 -76.7947      84 -76.7991      85 -76.9670
      86 -76.8263      87 -76.9714      88 -76.8368      89 -77.2817      90 -77.2690
      91 -76.8198      92 -76.8139      93 -76.9685      94 -76.8318      95 -76.9733
      96 -76.8315      97 -77.2795      98 -77.2740      99 -76.8035     100 -76.8285
     101 -76.9725     102 -76.8255     103 -76.9670     104 -76.8394     105 -77.2832
     106 -77.2699     107 -76.8091     108 -76.8167     109 -76.9652     110 -76.8296
     111 -76.9687     112 -76.8265     113 -77.2702     114 -77.2783     115 -76.8270
     116 -76.8092     117 -76.9713     118 -76.8405     119 -76.9725     120 -76.8259
     121 -77.2690     122 -77.2831     123 -76.8172     124 -76.8202     125 -76.9748
     126 -76.8376     127 -76.9656     128 -76.8333     129 -77.2744     130 -77.2819
     131 -76.8143     132 -76.8039     133 -76.9792     134 -76.8298     135 -76.9697
     136 -76.8320     137 -77.2866     138 -77.2860     139 -76.7961     140 -76.7942
     141 -76.9697     142 -76.8286     143 -76.9744     144 -76.8292     145 -77.2845
     146 -77.2867     147 -76.7994     148 -76.7971     149 -76.9752     150 -76.8320
     151 -76.9775     152 -76.8287     153 -77.2863     154 -77.2878     155 -76.7942
     156 -76.7984     157 -76.9665     158 -76.8261     159 -76.9705     160 -76.8369
     161 -77.2815     162 -77.2686     163 -76.8191     164 -76.8139     165 -76.9689
     166 -76.8321     167 -76.9741     168 -76.8302     169 -77.2797     170 -77.2735
     171 -76.8034     172 -76.8279     173 -76.9727     174 -76.8255     175 -76.9657
     176 -76.8394     177 -77.2836     178 -77.2697     179 -76.8093     180 -76.8163
     181 -89.8721     182 -89.8736     183 -89.8716     184 -89.8687     185 -89.8588
     186 -89.8756     187 -89.8682     188 -89.8701     189 -89.8706     190 -89.8676
     191 -89.8674     192 -89.8687     193 -89.8762     194 -89.8709     195 -89.8733
     196 -89.8601     197 -89.8680     198 -89.8728     199 -89.8730     200 -89.8731
     201 -89.8718     202 -89.8688     203 -89.8594     204 -89.8761     205 -89.8686
     206 -89.8706     207 -89.8713     208 -89.8685     209 -89.8685     210 -89.8687
     211 -89.8761     212 -89.8706     213 -89.8736     214 -89.8594     215 -89.8683
     216 -89.8727



 E-fermi :   1.1774     XC(G=0): -10.3495     alpha+bet : -9.3801

 Fermi energy:         1.1774026818

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6458      1.00000
      2     -19.5078      1.00000
      3     -19.4966      1.00000
      4     -19.4750      1.00000
      5     -19.4677      1.00000
      6     -19.4004      1.00000
      7     -19.4003      1.00000
      8     -19.3621      1.00000
      9     -19.3535      1.00000
     10     -19.3519      1.00000
     11     -19.3447      1.00000
     12     -19.3424      1.00000
     13     -19.3420      1.00000
     14     -19.3321      1.00000
     15     -19.3320      1.00000
     16     -19.3222      1.00000
     17     -19.3221      1.00000
     18     -19.2809      1.00000
     19     -19.2808      1.00000
     20     -19.2654      1.00000
     21     -19.2652      1.00000
     22     -19.2574      1.00000
     23     -19.2572      1.00000
     24     -19.2213      1.00000
     25     -19.2210      1.00000
     26     -19.2149      1.00000
     27     -19.2147      1.00000
     28     -19.1935      1.00000
     29     -19.1855      1.00000
     30     -19.1821      1.00000
     31     -19.1817      1.00000
     32     -19.1755      1.00000
     33     -19.1708      1.00000
     34     -19.1676      1.00000
     35     -19.1635      1.00000
     36     -19.1228      1.00000
     37     -18.3562      1.00000
     38     -18.3490      1.00000
     39     -18.3276      1.00000
     40     -18.3244      1.00000
     41     -18.3234      1.00000
     42     -18.3184      1.00000
     43     -18.2720      1.00000
     44     -18.2478      1.00000
     45     -18.2477      1.00000
     46     -18.2429      1.00000
     47     -18.2428      1.00000
     48     -18.2368      1.00000
     49     -18.2366      1.00000
     50     -18.2328      1.00000
     51     -18.2326      1.00000
     52     -18.2189      1.00000
     53     -18.2188      1.00000
     54     -18.2147      1.00000
     55     -18.2142      1.00000
     56     -18.2140      1.00000
     57     -18.2099      1.00000
     58     -18.1660      1.00000
     59     -18.1659      1.00000
     60     -18.1467      1.00000
     61     -18.1465      1.00000
     62     -18.1434      1.00000
     63     -18.1416      1.00000
     64     -18.1273      1.00000
     65     -18.1271      1.00000
     66     -18.1228      1.00000
     67     -18.1226      1.00000
     68     -18.0624      1.00000
     69     -18.0569      1.00000
     70     -18.0493      1.00000
     71     -18.0492      1.00000
     72     -18.0387      1.00000
     73     -18.0375      1.00000
     74     -18.0179      1.00000
     75     -17.9961      1.00000
     76     -17.9961      1.00000
     77     -17.9924      1.00000
     78     -17.9922      1.00000
     79     -17.9637      1.00000
     80     -17.9629      1.00000
     81     -17.9591      1.00000
     82     -17.9584      1.00000
     83     -17.9546      1.00000
     84     -17.9391      1.00000
     85     -17.9390      1.00000
     86     -17.9363      1.00000
     87     -17.9340      1.00000
     88     -17.9316      1.00000
     89     -17.9309      1.00000
     90     -17.9159      1.00000
     91     -17.9157      1.00000
     92     -17.9121      1.00000
     93     -17.9120      1.00000
     94     -17.9108      1.00000
     95     -17.9092      1.00000
     96     -17.9085      1.00000
     97     -17.9082      1.00000
     98     -17.9081      1.00000
     99     -17.9036      1.00000
    100     -17.9017      1.00000
    101     -17.9015      1.00000
    102     -17.8990      1.00000
    103     -17.8989      1.00000
    104     -17.8877      1.00000
    105     -17.8843      1.00000
    106     -17.8833      1.00000
    107     -17.8830      1.00000
    108     -17.8828      1.00000
    109     -17.8804      1.00000
    110     -17.8795      1.00000
    111     -17.8790      1.00000
    112     -17.8761      1.00000
    113     -17.8700      1.00000
    114     -17.8603      1.00000
    115     -17.8575      1.00000
    116     -17.8552      1.00000
    117     -17.8541      1.00000
    118     -17.8533      1.00000
    119     -17.8352      1.00000
    120     -17.8350      1.00000
    121     -17.8323      1.00000
    122     -17.8285      1.00000
    123     -17.8251      1.00000
    124     -17.8238      1.00000
    125     -17.8225      1.00000
    126     -17.8224      1.00000
    127     -17.8205      1.00000
    128     -17.8202      1.00000
    129     -17.8196      1.00000
    130     -17.8189      1.00000
    131     -17.8179      1.00000
    132     -17.8156      1.00000
    133     -17.8141      1.00000
    134     -17.7949      1.00000
    135     -17.7946      1.00000
    136     -17.7871      1.00000
    137     -17.7870      1.00000
    138     -17.7820      1.00000
    139     -17.7819      1.00000
    140     -17.7739      1.00000
    141     -17.7712      1.00000
    142     -17.7711      1.00000
    143     -17.7672      1.00000
    144     -17.7354      1.00000
    145      -6.7543      1.00000
    146      -6.7481      1.00000
    147      -6.7164      1.00000
    148      -6.7137      1.00000
    149      -6.7120      1.00000
    150      -6.7094      1.00000
    151      -6.7067      1.00000
    152      -6.7040      1.00000
    153      -6.6961      1.00000
    154      -6.6959      1.00000
    155      -6.6934      1.00000
    156      -6.6934      1.00000
    157      -6.6881      1.00000
    158      -6.6879      1.00000
    159      -6.6759      1.00000
    160      -6.6749      1.00000
    161      -6.6703      1.00000
    162      -6.6677      1.00000
    163      -6.6669      1.00000
    164      -6.6256      1.00000
    165      -6.6185      1.00000
    166      -6.6153      1.00000
    167      -6.6151      1.00000
    168      -6.6096      1.00000
    169      -6.6095      1.00000
    170      -6.6046      1.00000
    171      -6.6044      1.00000
    172      -6.5583      1.00000
    173      -6.5281      1.00000
    174      -6.5253      1.00000
    175      -6.5252      1.00000
    176      -6.5250      1.00000
    177      -6.5182      1.00000
    178      -6.5182      1.00000
    179      -6.5124      1.00000
    180      -6.5123      1.00000
    181      -5.5868      1.00000
    182      -5.5867      1.00000
    183      -5.5855      1.00000
    184      -5.5854      1.00000
    185      -5.5009      1.00000
    186      -5.4964      1.00000
    187      -5.4961      1.00000
    188      -5.4954      1.00000
    189      -5.4919      1.00000
    190      -5.4907      1.00000
    191      -5.4874      1.00000
    192      -5.4873      1.00000
    193      -5.4293      1.00000
    194      -5.4235      1.00000
    195      -5.4183      1.00000
    196      -5.4171      1.00000
    197      -5.3970      1.00000
    198      -5.3969      1.00000
    199      -5.3955      1.00000
    200      -5.3953      1.00000
    201      -5.3942      1.00000
    202      -5.3890      1.00000
    203      -5.3888      1.00000
    204      -5.3829      1.00000
    205      -5.3829      1.00000
    206      -5.3570      1.00000
    207      -5.3554      1.00000
    208      -5.3522      1.00000
    209      -5.3513      1.00000
    210      -5.3512      1.00000
    211      -5.3487      1.00000
    212      -5.3472      1.00000
    213      -5.3454      1.00000
    214      -5.3184      1.00000
    215      -5.3145      1.00000
    216      -5.3110      1.00000
    217      -5.3103      1.00000
    218      -5.2985      1.00000
    219      -5.2983      1.00000
    220      -5.2809      1.00000
    221      -5.2805      1.00000
    222      -5.2804      1.00000
    223      -5.2778      1.00000
    224      -5.2777      1.00000
    225      -5.2733      1.00000
    226      -5.2657      1.00000
    227      -5.2407      1.00000
    228      -5.2293      1.00000
    229      -5.2292      1.00000
    230      -5.2185      1.00000
    231      -5.2168      1.00000
    232      -5.2144      1.00000
    233      -5.2126      1.00000
    234      -5.1403      1.00000
    235      -5.1366      1.00000
    236      -5.1216      1.00000
    237      -5.1165      1.00000
    238      -5.1152      1.00000
    239      -5.1150      1.00000
    240      -5.1109      1.00000
    241      -5.1106      1.00000
    242      -5.0983      1.00000
    243      -5.0982      1.00000
    244      -5.0973      1.00000
    245      -5.0954      1.00000
    246      -5.0951      1.00000
    247      -5.0911      1.00000
    248      -5.0910      1.00000
    249      -5.0637      1.00000
    250      -5.0637      1.00000
    251      -5.0166      1.00000
    252      -5.0109      1.00000
    253      -4.9994      1.00000
    254      -4.9926      1.00000
    255      -4.9505      1.00000
    256      -4.9503      1.00000
    257      -4.9490      1.00000
    258      -4.9490      1.00000
    259      -4.9383      1.00000
    260      -4.9382      1.00000
    261      -4.9353      1.00000
    262      -4.9351      1.00000
    263      -4.8932      1.00000
    264      -4.8905      1.00000
    265      -4.8894      1.00000
    266      -4.8892      1.00000
    267      -4.8765      1.00000
    268      -4.8732      1.00000
    269      -4.8705      1.00000
    270      -4.8314      1.00000
    271      -4.8314      1.00000
    272      -4.8168      1.00000
    273      -4.8123      1.00000
    274      -4.8076      1.00000
    275      -4.8072      1.00000
    276      -4.8035      1.00000
    277      -4.8005      1.00000
    278      -4.7930      1.00000
    279      -4.7929      1.00000
    280      -4.7899      1.00000
    281      -4.7898      1.00000
    282      -4.7528      1.00000
    283      -4.7522      1.00000
    284      -4.6639      1.00000
    285      -4.6245      1.00000
    286      -4.6243      1.00000
    287      -4.6222      1.00000
    288      -4.6221      1.00000
    289      -4.5117      1.00000
    290      -4.5076      1.00000
    291      -4.5048      1.00000
    292      -4.5022      1.00000
    293      -4.4263      1.00000
    294      -4.4183      1.00000
    295      -4.4183      1.00000
    296      -4.4181      1.00000
    297      -4.4093      1.00000
    298      -4.4093      1.00000
    299      -4.3730      1.00000
    300      -4.3729      1.00000
    301      -4.3649      1.00000
    302      -4.3648      1.00000
    303      -4.3560      1.00000
    304      -4.3556      1.00000
    305      -4.3525      1.00000
    306      -4.3518      1.00000
    307      -4.3468      1.00000
    308      -4.3467      1.00000
    309      -4.3464      1.00000
    310      -4.3460      1.00000
    311      -4.3450      1.00000
    312      -4.3449      1.00000
    313      -4.2718      1.00000
    314      -4.2677      1.00000
    315      -4.2575      1.00000
    316      -4.2574      1.00000
    317      -4.2447      1.00000
    318      -4.2429      1.00000
    319      -4.2392      1.00000
    320      -4.2178      1.00000
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 Fermi energy:         1.1774026818

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4333      1.00000
      2     -19.2936      1.00000
      3     -19.2812      1.00000
      4     -19.2608      1.00000
      5     -19.2539      1.00000
      6     -19.1823      1.00000
      7     -19.1822      1.00000
      8     -19.1456      1.00000
      9     -19.1379      1.00000
     10     -19.1343      1.00000
     11     -19.1277      1.00000
     12     -19.1275      1.00000
     13     -19.1270      1.00000
     14     -19.1089      1.00000
     15     -19.1088      1.00000
     16     -19.0983      1.00000
     17     -19.0980      1.00000
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    605       2.8412      0.00000
    606       2.8445      0.00000
    607       2.8447      0.00000
    608       2.8594      0.00000
    609       2.8635      0.00000
    610       2.8702      0.00000
    611       2.8703      0.00000
    612       2.8705      0.00000
    613       2.8706      0.00000
    614       2.8738      0.00000
    615       2.8739      0.00000
    616       2.8765      0.00000
    617       2.8796      0.00000
    618       2.8798      0.00000
    619       2.9439      0.00000
    620       2.9447      0.00000
    621       2.9451      0.00000
    622       2.9451      0.00000
    623       2.9761      0.00000
    624       2.9762      0.00000
    625       3.0123      0.00000
    626       3.0135      0.00000
    627       3.0142      0.00000
    628       3.0152      0.00000
    629       3.0219      0.00000
    630       3.0225      0.00000
    631       3.0360      0.00000
    632       3.0701      0.00000
    633       3.0708      0.00000
    634       3.0856      0.00000
    635       3.0857      0.00000
    636       3.0892      0.00000
    637       3.0892      0.00000
    638       3.0993      0.00000
    639       3.0994      0.00000
    640       3.1007      0.00000
    641       3.1008      0.00000
    642       3.1012      0.00000
    643       3.1013      0.00000
    644       3.1436      0.00000
    645       3.1546      0.00000
    646       3.1577      0.00000
    647       3.1899      0.00000
    648       3.1901      0.00000
    649       3.3515      0.00000
    650       3.3616      0.00000
    651       3.3638      0.00000
    652       3.4327      0.00000
    653       3.4369      0.00000
    654       3.4699      0.00000
    655       3.4701      0.00000
    656       3.4790      0.00000
    657       3.4793      0.00000
    658       3.4813      0.00000
    659       3.4817      0.00000
    660       3.4890      0.00000
    661       3.4891      0.00000
    662       3.4923      0.00000
    663       3.4924      0.00000
    664       3.5124      0.00000
    665       3.5134      0.00000
    666       3.5136      0.00000
    667       3.5145      0.00000
    668       3.5176      0.00000
    669       3.5177      0.00000
    670       3.5191      0.00000
    671       3.5195      0.00000
    672       3.5205      0.00000
    673       3.5207      0.00000
    674       3.5231      0.00000
    675       3.5233      0.00000
    676       3.5239      0.00000
    677       3.5468      0.00000
    678       3.5469      0.00000
    679       3.5756      0.00000
    680       3.5757      0.00000
    681       3.5783      0.00000
    682       3.5784      0.00000
    683       3.5861      0.00000
    684       3.5877      0.00000
    685       3.5885      0.00000
    686       3.5886      0.00000
    687       3.5896      0.00000
    688       3.5970      0.00000
    689       3.5971      0.00000
    690       3.6016      0.00000
    691       3.6017      0.00000
    692       3.6138      0.00000
    693       3.6161      0.00000
    694       3.6410      0.00000
    695       3.6411      0.00000
    696       3.6444      0.00000
    697       3.6445      0.00000
    698       3.6543      0.00000
    699       3.6635      0.00000
    700       3.6637      0.00000
    701       3.6678      0.00000
    702       3.6723      0.00000
    703       3.6842      0.00000
    704       3.6856      0.00000
    705       3.7000      0.00000
    706       3.7018      0.00000
    707       3.7036      0.00000
    708       3.7054      0.00000
    709       3.7154      0.00000
    710       3.7155      0.00000
    711       3.7193      0.00000
    712       3.7195      0.00000
    713       3.7398      0.00000
    714       3.7399      0.00000
    715       3.7464      0.00000
    716       3.7465      0.00000
    717       3.7558      0.00000
    718       3.7570      0.00000
    719       3.7636      0.00000
    720       3.7652      0.00000
    721       3.7677      0.00000
    722       3.7688      0.00000
    723       3.7803      0.00000
    724       3.7805      0.00000
    725       3.7935      0.00000
    726       3.7937      0.00000
    727       3.8017      0.00000
    728       3.8018      0.00000
    729       3.8300      0.00000
    730       3.8359      0.00000
    731       3.8363      0.00000
    732       3.8378      0.00000
    733       3.8394      0.00000
    734       3.8429      0.00000
    735       3.8429      0.00000
    736       3.8430      0.00000
    737       3.8716      0.00000
    738       3.8719      0.00000
    739       3.8729      0.00000
    740       3.8730      0.00000
    741       3.8820      0.00000
    742       3.8853      0.00000
    743       3.8887      0.00000
    744       3.8916      0.00000
    745       3.9067      0.00000
    746       3.9097      0.00000
    747       3.9097      0.00000
    748       3.9452      0.00000
    749       3.9478      0.00000
    750       3.9483      0.00000
    751       3.9503      0.00000
    752       3.9629      0.00000
    753       3.9631      0.00000
    754       4.0039      0.00000
    755       4.0061      0.00000
    756       4.0631      0.00000
    757       7.0177      0.00000
    758       8.0968      0.00000
    759       8.1144      0.00000
    760       8.1935      0.00000
    761       8.1970      0.00000
    762       8.7488      0.00000
    763       8.7489      0.00000
    764       9.0202      0.00000
    765       9.0244      0.00000
    766       9.0374      0.00000
    767       9.0417      0.00000
    768       9.2831      0.00000
    769       9.2832      0.00000
    770       9.4096      0.00000
    771       9.4099      0.00000
    772       9.4258      0.00000
    773       9.4258      0.00000
    774       9.5366      0.00000
    775       9.5368      0.00000
    776       9.7936      0.00000
    777       9.7937      0.00000
    778       9.8042      0.00000
    779       9.8043      0.00000
    780       9.9868      0.00000
    781       9.9871      0.00000
    782      10.0016      0.00000
    783      10.0018      0.00000
    784      10.1518      0.00000
    785      10.1522      0.00000
    786      10.1999      0.00000
    787      10.2095      0.00000
    788      10.3687      0.00000
    789      10.3712      0.00000
    790      10.3745      0.00000
    791      10.3793      0.00000
    792      10.6943      0.00000
    793      10.6988      0.00000
    794      10.7034      0.00000
    795      10.7053      0.00000
    796      11.0242      0.00000
    797      11.0321      0.00000
    798      11.0408      0.00000
    799      11.0435      0.00000
    800      11.0437      0.00000
    801      11.0479      0.00000
    802      11.0479      0.00000
    803      11.1113      0.00000
    804      11.1155      0.00000
    805      11.1183      0.00000
    806      11.1223      0.00000
    807      11.1902      0.00000
    808      11.1906      0.00000
    809      11.1951      0.00000
    810      11.1951      0.00000
    811      11.2224      0.00000
    812      11.2229      0.00000
    813      11.2245      0.00000
    814      11.2248      0.00000
    815      11.2264      0.00000
    816      11.2273      0.00000
    817      11.3192      0.00000
    818      11.3263      0.00000
    819      11.3339      0.00000
    820      11.3356      0.00000
    821      11.3361      0.00000
    822      11.3402      0.00000
    823      11.3724      0.00000
    824      11.3726      0.00000
    825      11.3850      0.00000
    826      11.3851      0.00000
    827      11.4114      0.00000
    828      11.4125      0.00000
    829      11.4133      0.00000
    830      11.4143      0.00000
    831      11.4167      0.00000
    832      11.4170      0.00000
    833      11.4709      0.00000
    834      11.5325      0.00000
    835      11.5326      0.00000
    836      11.5611      0.00000
    837      11.5808      0.00000
    838      11.5809      0.00000
    839      11.6062      0.00000
    840      11.6065      0.00000
    841      11.6516      0.00000
    842      11.6517      0.00000
    843      11.6581      0.00000
    844      11.6583      0.00000
    845      11.6847      0.00000
    846      11.6898      0.00000
    847      11.6915      0.00000
    848      11.6986      0.00000
    849      11.7134      0.00000
    850      11.7162      0.00000
    851      11.7719      0.00000
    852      11.7896      0.00000
    853      11.7911      0.00000
    854      11.7913      0.00000
    855      11.7994      0.00000
    856      11.8045      0.00000
    857      11.8446      0.00000
    858      11.8451      0.00000
    859      11.8507      0.00000
    860      11.8507      0.00000
    861      11.8669      0.00000
    862      11.8670      0.00000
    863      11.8859      0.00000
    864      11.8861      0.00000
    865      11.8929      0.00000
    866      11.8988      0.00000
    867      11.9011      0.00000
    868      11.9022      0.00000
    869      11.9680      0.00000
    870      11.9823      0.00000
    871      11.9907      0.00000
    872      12.0612      0.00000
    873      12.0638      0.00000
    874      12.0769      0.00000
    875      12.0809      0.00000
    876      12.1686      0.00000
    877      12.1777      0.00000
    878      12.2838      0.00000
    879      12.2961      0.00000
    880      12.2963      0.00000
    881      12.2996      0.00000
    882      12.3009      0.00000
    883      12.3010      0.00000
    884      12.3035      0.00000
    885      12.4654      0.00000
    886      12.4655      0.00000
    887      12.5876      0.00000
    888      12.6187      0.00000
    889      12.6191      0.00000
    890      12.6557      0.00000
    891      12.6564      0.00000
    892      12.6950      0.00000
    893      12.7007      0.00000
    894      12.7079      0.00000
    895      12.7153      0.00000
    896      12.7306      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.579  -0.070  -0.089  -0.052  -0.121 -10.973  -0.068  -0.086
 -0.070 -10.862   0.081  -0.139  -0.014  -0.068 -11.246   0.079
 -0.089   0.081 -10.484   0.052   0.114  -0.086   0.079 -10.881
 -0.052  -0.139   0.052 -10.696   0.059  -0.050  -0.135   0.051
 -0.121  -0.014   0.114   0.059 -10.659  -0.117  -0.014   0.110
-10.973  -0.068  -0.086  -0.050  -0.117 -11.329  -0.065  -0.082
 -0.068 -11.246   0.079  -0.135  -0.014  -0.065 -11.593   0.076
 -0.086   0.079 -10.881   0.051   0.110  -0.082   0.076 -11.239
 -0.050  -0.135   0.051 -11.086   0.058  -0.048  -0.131   0.049
 -0.117  -0.014   0.110   0.058 -11.050  -0.113  -0.014   0.107
 -0.002   0.003   0.003   0.006   0.003  -0.002   0.003   0.003
 -0.003   0.006   0.006   0.013   0.006  -0.005   0.007   0.005
  0.024  -0.022   0.010   0.010   0.039   0.024  -0.022   0.010
  0.010   0.017   0.051  -0.006  -0.003   0.009   0.017   0.051
  0.039   0.010  -0.013  -0.028  -0.008   0.039   0.009  -0.013
  0.027  -0.029   0.013   0.014   0.050   0.027  -0.030   0.013
  0.014   0.021   0.064  -0.008  -0.004   0.013   0.021   0.064
  0.049   0.014  -0.013  -0.038  -0.012   0.049   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.646   0.061   0.255   0.126   0.068  -8.144   0.059   0.247
  0.061  -7.475  -0.063  -0.016   0.004   0.059  -7.978  -0.061
  0.255  -0.063  -7.797  -0.008  -0.171   0.247  -0.061  -8.291
  0.126  -0.016  -0.008  -7.525  -0.103   0.123  -0.015  -0.008
  0.068   0.004  -0.171  -0.103  -7.558   0.066   0.004  -0.165
 -8.144   0.059   0.247   0.123   0.066  -8.600   0.057   0.239
  0.059  -7.978  -0.061  -0.015   0.004   0.057  -8.438  -0.059
  0.247  -0.061  -8.291  -0.008  -0.165   0.239  -0.059  -8.742
  0.123  -0.015  -0.008  -8.027  -0.099   0.119  -0.015  -0.008
  0.066   0.004  -0.165  -0.099  -8.058   0.064   0.004  -0.159
  0.064  -0.018   0.008   0.014  -0.046   0.064  -0.018   0.008
  0.125  -0.035   0.016   0.028  -0.092   0.125  -0.034   0.016
 -0.010   0.031  -0.014  -0.008  -0.045  -0.008   0.029  -0.013
 -0.008  -0.006  -0.037   0.029   0.003  -0.008  -0.005  -0.033
 -0.027  -0.008   0.007   0.037   0.026  -0.024  -0.008   0.006
 -0.016   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.050   0.037   0.003  -0.009  -0.006  -0.045
 -0.035  -0.010   0.011   0.048   0.033  -0.031  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.425   0.112   2.469  -1.520   1.896  -8.895   0.035  -1.675   1.870  -1.399  -0.618   0.105  -0.672  -0.205  -1.020   0.100
  0.112  10.767   0.094  -0.207  -2.512   0.034  -8.530  -0.308   0.256   2.543  -0.003  -0.017   0.799  -0.399  -0.083  -0.114
  2.469   0.094   9.210  -1.870  -1.788  -1.672  -0.307  -8.208   1.570   1.176   0.064  -0.047  -0.095  -1.278  -0.080   0.020
 -1.520  -0.207  -1.870  10.159   0.557   1.869   0.253   1.569  -8.070  -0.785  -0.369   0.035   0.016   0.450   0.768  -0.005
  1.896  -2.512  -1.788   0.557  10.931  -1.400   2.542   1.183  -0.783  -9.132   0.542  -0.039  -1.101   0.198   0.201   0.165
 -8.895   0.034  -1.672   1.869  -1.400   8.616  -0.179   0.969  -2.218   0.992   0.649  -0.123   0.694   0.184   1.131  -0.102
  0.035  -8.530  -0.307   0.253   2.542  -0.179   7.603   0.512  -0.313  -2.600   0.009   0.013  -0.837   0.430   0.086   0.130
 -1.675  -0.308  -8.208   1.569   1.183   0.969   0.512   8.393  -1.349  -0.623  -0.077   0.046   0.117   1.397  -0.016  -0.024
  1.870   0.256   1.570  -8.070  -0.783  -2.218  -0.313  -1.349   7.269   1.025   0.405  -0.057  -0.007  -0.476  -0.835   0.001
 -1.399   2.543   1.176  -0.785  -9.132   0.992  -2.600  -0.623   1.025   8.601  -0.626   0.072   1.161  -0.176  -0.273  -0.188
 -0.618  -0.003   0.064  -0.369   0.542   0.649   0.009  -0.077   0.405  -0.626   3.292  -0.616   0.110   0.020  -0.023  -0.021
  0.105  -0.017  -0.047   0.035  -0.039  -0.123   0.013   0.046  -0.057   0.072  -0.616   0.143  -0.024  -0.000   0.004   0.005
 -0.672   0.799  -0.095   0.016  -1.101   0.694  -0.837   0.117  -0.007   1.161   0.110  -0.024   0.604  -0.004   0.058  -0.101
 -0.205  -0.399  -1.278   0.450   0.198   0.184   0.430   1.397  -0.476  -0.176   0.020  -0.000  -0.004   0.510   0.055  -0.000
 -1.020  -0.083  -0.080   0.768   0.201   1.131   0.086  -0.016  -0.835  -0.273  -0.023   0.004   0.058   0.055   0.447  -0.009
  0.100  -0.114   0.020  -0.005   0.165  -0.102   0.130  -0.024   0.001  -0.188  -0.021   0.005  -0.101  -0.000  -0.009   0.020
  0.008   0.062   0.210  -0.052  -0.016  -0.010  -0.071  -0.242   0.063   0.016  -0.001   0.000  -0.000  -0.087  -0.009   0.000
  0.174  -0.002  -0.022  -0.119  -0.036  -0.202  -0.002   0.028   0.140   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.092   0.376   3.044  -0.110   2.264  -4.623  -0.266  -2.362   0.174  -1.814   0.013  -0.028  -0.278  -0.201  -0.184   0.026
  0.376   9.006  -0.427  -0.039  -1.319  -0.269  -6.076   0.306   0.053   1.114  -0.041  -0.012   0.284  -0.123  -0.098  -0.010
  3.044  -0.427   5.334  -1.830  -2.177  -2.363   0.298  -3.272   1.506   1.659  -0.055  -0.018  -0.047  -0.322  -0.203   0.007
 -0.110  -0.039  -1.830   8.213   0.009   0.182   0.051   1.501  -5.445  -0.092  -0.062  -0.031   0.002   0.250   0.212  -0.006
  2.264  -1.319  -2.177   0.009   8.099  -1.822   1.112   1.667  -0.087  -5.411   0.070   0.065  -0.402   0.152  -0.028   0.021
 -4.623  -0.269  -2.363   0.182  -1.822   2.868   0.197   1.863  -0.157   1.442  -0.022   0.023   0.197   0.152   0.106  -0.017
 -0.266  -6.076   0.298   0.051   1.112   0.197   3.993  -0.232  -0.055  -0.898   0.032   0.010  -0.202   0.082   0.072   0.007
 -2.362   0.306  -3.272   1.501   1.667   1.863  -0.232   1.808  -1.204  -1.307   0.041   0.012   0.030   0.206   0.177  -0.007
  0.174   0.053   1.506  -5.445  -0.087  -0.157  -0.055  -1.204   3.517   0.085   0.032   0.022  -0.003  -0.181  -0.141   0.004
 -1.814   1.114   1.659  -0.092  -5.411   1.442  -0.898  -1.307   0.085   3.501  -0.032  -0.048   0.285  -0.118   0.034  -0.017
  0.013  -0.041  -0.055  -0.062   0.070  -0.022   0.032   0.041   0.032  -0.032  -0.107   0.062  -0.013   0.001  -0.001   0.003
 -0.028  -0.012  -0.018  -0.031   0.065   0.023   0.010   0.012   0.022  -0.048   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.278   0.284  -0.047   0.002  -0.402   0.197  -0.202   0.030  -0.003   0.285  -0.013   0.002   0.047  -0.001   0.004  -0.003
 -0.201  -0.123  -0.322   0.250   0.152   0.152   0.082   0.206  -0.181  -0.118   0.001   0.002  -0.001   0.037   0.020  -0.001
 -0.184  -0.098  -0.203   0.212  -0.028   0.106   0.072   0.177  -0.141   0.034  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.007  -0.006   0.021  -0.017   0.007  -0.007   0.004  -0.017   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.004   0.011  -0.006  -0.009  -0.008  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.002   0.000   0.002  -0.002   0.016   0.002  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.001   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.786   6.015   7.302
    2        0.499   0.781   6.010   7.290
    3        0.501   0.787   6.015   7.304
    4        0.499   0.782   6.011   7.292
    5        0.501   0.787   6.015   7.302
    6        0.499   0.781   6.009   7.289
    7        0.499   0.781   6.010   7.289
    8        0.498   0.780   6.009   7.288
    9        0.498   0.780   6.009   7.287
   10        0.499   0.781   6.009   7.289
   11        0.499   0.781   6.009   7.288
   12        0.498   0.780   6.009   7.287
   13        0.499   0.782   6.011   7.292
   14        0.501   0.786   6.015   7.302
   15        0.498   0.780   6.009   7.288
   16        0.501   0.787   6.015   7.304
   17        0.499   0.781   6.010   7.289
   18        0.501   0.787   6.015   7.304
   19        0.501   0.786   6.015   7.302
   20        0.499   0.781   6.010   7.290
   21        0.502   0.788   6.016   7.305
   22        0.499   0.782   6.011   7.292
   23        0.501   0.787   6.015   7.303
   24        0.499   0.781   6.009   7.288
   25        0.499   0.781   6.010   7.289
   26        0.498   0.780   6.009   7.288
   27        0.498   0.780   6.009   7.288
   28        0.499   0.781   6.009   7.289
   29        0.499   0.781   6.010   7.289
   30        0.498   0.780   6.009   7.287
   31        0.499   0.782   6.011   7.291
   32        0.501   0.786   6.015   7.302
   33        0.498   0.780   6.009   7.288
   34        0.501   0.787   6.015   7.303
   35        0.499   0.781   6.010   7.290
   36        0.501   0.787   6.015   7.304
   37        1.599   3.541   0.000   5.139
   38        1.598   3.540   0.000   5.138
   39        1.599   3.541   0.000   5.139
   40        1.598   3.539   0.000   5.138
   41        1.599   3.549   0.000   5.148
   42        1.599   3.551   0.000   5.150
   43        1.597   3.560   0.000   5.157
   44        1.597   3.557   0.000   5.154
   45        1.599   3.541   0.000   5.140
   46        1.598   3.542   0.000   5.140
   47        1.599   3.542   0.000   5.140
   48        1.598   3.539   0.000   5.138
   49        1.599   3.550   0.000   5.149
   50        1.599   3.552   0.000   5.151
   51        1.597   3.558   0.000   5.155
   52        1.597   3.559   0.000   5.155
   53        1.599   3.543   0.000   5.142
   54        1.598   3.540   0.000   5.138
   55        1.599   3.540   0.000   5.139
   56        1.598   3.542   0.000   5.140
   57        1.599   3.552   0.000   5.151
   58        1.599   3.552   0.000   5.151
   59        1.597   3.558   0.000   5.155
   60        1.597   3.557   0.000   5.154
   61        1.599   3.540   0.000   5.139
   62        1.598   3.540   0.000   5.138
   63        1.599   3.540   0.000   5.138
   64        1.598   3.541   0.000   5.139
   65        1.599   3.550   0.000   5.149
   66        1.599   3.550   0.000   5.149
   67        1.597   3.557   0.000   5.154
   68        1.597   3.557   0.000   5.153
   69        1.599   3.540   0.000   5.138
   70        1.598   3.541   0.000   5.138
   71        1.599   3.541   0.000   5.139
   72        1.598   3.540   0.000   5.138
   73        1.599   3.549   0.000   5.149
   74        1.599   3.551   0.000   5.151
   75        1.597   3.557   0.000   5.154
   76        1.597   3.557   0.000   5.154
   77        1.599   3.541   0.000   5.139
   78        1.598   3.541   0.000   5.139
   79        1.599   3.540   0.000   5.139
   80        1.598   3.541   0.000   5.138
   81        1.599   3.551   0.000   5.151
   82        1.599   3.550   0.000   5.149
   83        1.597   3.557   0.000   5.153
   84        1.597   3.557   0.000   5.154
   85        1.599   3.540   0.000   5.139
   86        1.598   3.539   0.000   5.138
   87        1.599   3.541   0.000   5.140
   88        1.598   3.540   0.000   5.138
   89        1.599   3.552   0.000   5.151
   90        1.599   3.550   0.000   5.149
   91        1.597   3.559   0.000   5.155
   92        1.597   3.558   0.000   5.155
   93        1.599   3.540   0.000   5.139
   94        1.598   3.542   0.000   5.140
   95        1.599   3.543   0.000   5.142
   96        1.598   3.540   0.000   5.139
   97        1.599   3.551   0.000   5.150
   98        1.599   3.552   0.000   5.150
   99        1.597   3.557   0.000   5.153
  100        1.597   3.560   0.000   5.157
  101        1.599   3.542   0.000   5.140
  102        1.598   3.539   0.000   5.137
  103        1.599   3.541   0.000   5.139
  104        1.598   3.542   0.000   5.140
  105        1.599   3.552   0.000   5.151
  106        1.599   3.550   0.000   5.149
  107        1.597   3.557   0.000   5.154
  108        1.597   3.558   0.000   5.155
  109        1.599   3.540   0.000   5.139
  110        1.598   3.540   0.000   5.138
  111        1.599   3.541   0.000   5.139
  112        1.598   3.539   0.000   5.138
  113        1.599   3.550   0.000   5.149
  114        1.599   3.551   0.000   5.150
  115        1.597   3.560   0.000   5.157
  116        1.597   3.557   0.000   5.154
  117        1.599   3.541   0.000   5.140
  118        1.598   3.542   0.000   5.140
  119        1.599   3.542   0.000   5.140
  120        1.598   3.539   0.000   5.138
  121        1.599   3.550   0.000   5.149
  122        1.599   3.552   0.000   5.151
  123        1.597   3.558   0.000   5.155
  124        1.597   3.559   0.000   5.155
  125        1.599   3.543   0.000   5.142
  126        1.598   3.540   0.000   5.138
  127        1.599   3.540   0.000   5.138
  128        1.598   3.542   0.000   5.140
  129        1.599   3.552   0.000   5.151
  130        1.599   3.552   0.000   5.151
  131        1.597   3.558   0.000   5.155
  132        1.597   3.557   0.000   5.153
  133        1.599   3.541   0.000   5.139
  134        1.598   3.540   0.000   5.138
  135        1.599   3.540   0.000   5.138
  136        1.598   3.541   0.000   5.139
  137        1.599   3.550   0.000   5.149
  138        1.599   3.550   0.000   5.149
  139        1.597   3.557   0.000   5.154
  140        1.597   3.557   0.000   5.153
  141        1.599   3.539   0.000   5.138
  142        1.598   3.541   0.000   5.138
  143        1.599   3.541   0.000   5.139
  144        1.598   3.540   0.000   5.138
  145        1.599   3.549   0.000   5.149
  146        1.599   3.551   0.000   5.151
  147        1.597   3.557   0.000   5.154
  148        1.597   3.557   0.000   5.154
  149        1.599   3.540   0.000   5.139
  150        1.598   3.541   0.000   5.139
  151        1.599   3.540   0.000   5.139
  152        1.598   3.541   0.000   5.138
  153        1.599   3.551   0.000   5.151
  154        1.599   3.550   0.000   5.149
  155        1.597   3.557   0.000   5.153
  156        1.597   3.557   0.000   5.154
  157        1.599   3.540   0.000   5.138
  158        1.598   3.539   0.000   5.138
  159        1.599   3.541   0.000   5.140
  160        1.598   3.540   0.000   5.138
  161        1.599   3.552   0.000   5.151
  162        1.599   3.550   0.000   5.149
  163        1.597   3.559   0.000   5.155
  164        1.597   3.558   0.000   5.155
  165        1.599   3.541   0.000   5.139
  166        1.598   3.542   0.000   5.140
  167        1.599   3.543   0.000   5.142
  168        1.598   3.540   0.000   5.138
  169        1.599   3.551   0.000   5.150
  170        1.599   3.552   0.000   5.150
  171        1.597   3.557   0.000   5.153
  172        1.597   3.560   0.000   5.157
  173        1.599   3.542   0.000   5.140
  174        1.598   3.539   0.000   5.137
  175        1.599   3.541   0.000   5.139
  176        1.598   3.542   0.000   5.140
  177        1.599   3.552   0.000   5.151
  178        1.599   3.550   0.000   5.149
  179        1.597   3.557   0.000   5.154
  180        1.597   3.558   0.000   5.155
  181        0.659   1.020   0.000   1.679
  182        0.659   1.019   0.000   1.678
  183        0.659   1.020   0.000   1.680
  184        0.660   1.022   0.000   1.681
  185        0.660   1.024   0.000   1.685
  186        0.659   1.019   0.000   1.678
  187        0.659   1.020   0.000   1.680
  188        0.659   1.019   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.018   0.000   1.677
  194        0.659   1.021   0.000   1.680
  195        0.659   1.019   0.000   1.678
  196        0.660   1.024   0.000   1.684
  197        0.660   1.022   0.000   1.681
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.019   0.000   1.678
  201        0.659   1.020   0.000   1.680
  202        0.660   1.022   0.000   1.681
  203        0.660   1.024   0.000   1.684
  204        0.659   1.019   0.000   1.677
  205        0.659   1.020   0.000   1.679
  206        0.659   1.019   0.000   1.678
  207        0.659   1.019   0.000   1.677
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.019   0.000   1.677
  212        0.659   1.021   0.000   1.680
  213        0.659   1.019   0.000   1.678
  214        0.660   1.024   0.000   1.684
  215        0.660   1.022   0.000   1.681
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.849 575.746 216.4091064.004



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.254   3.344
    2        0.020   0.070   3.264   3.354
    3        0.020   0.070   3.254   3.345
    4        0.020   0.070   3.260   3.350
    5        0.020   0.070   3.256   3.346
    6        0.020   0.070   3.265   3.355
    7        0.020   0.070   3.267   3.357
    8        0.020   0.070   3.269   3.359
    9        0.020   0.070   3.268   3.358
   10        0.020   0.070   3.267   3.357
   11        0.020   0.070   3.269   3.359
   12        0.020   0.070   3.268   3.358
   13        0.020   0.070   3.260   3.350
   14        0.020   0.070   3.256   3.346
   15        0.020   0.070   3.266   3.356
   16        0.020   0.070   3.253   3.343
   17        0.020   0.070   3.264   3.354
   18        0.020   0.070   3.254   3.345
   19        0.020   0.070   3.254   3.344
   20        0.020   0.070   3.264   3.354
   21        0.020   0.070   3.254   3.344
   22        0.020   0.070   3.260   3.350
   23        0.020   0.070   3.256   3.346
   24        0.020   0.070   3.265   3.355
   25        0.020   0.070   3.267   3.357
   26        0.020   0.070   3.269   3.359
   27        0.020   0.070   3.268   3.358
   28        0.020   0.070   3.267   3.357
   29        0.020   0.070   3.269   3.359
   30        0.020   0.070   3.268   3.358
   31        0.020   0.070   3.260   3.350
   32        0.020   0.070   3.256   3.347
   33        0.020   0.070   3.266   3.356
   34        0.020   0.070   3.253   3.344
   35        0.020   0.070   3.264   3.354
   36        0.020   0.070   3.254   3.345
   37        0.006   0.114   0.000   0.121
   38        0.007   0.114   0.000   0.121
   39        0.006   0.114   0.000   0.121
   40        0.007   0.111   0.000   0.118
   41        0.008   0.035   0.000   0.044
   42        0.008   0.036   0.000   0.045
   43        0.011   0.123   0.000   0.135
   44        0.011   0.124   0.000   0.136
   45        0.006   0.114   0.000   0.121
   46        0.007   0.114   0.000   0.121
   47        0.006   0.115   0.000   0.121
   48        0.007   0.112   0.000   0.119
   49        0.008   0.037   0.000   0.045
   50        0.009   0.037   0.000   0.045
   51        0.011   0.123   0.000   0.135
   52        0.011   0.124   0.000   0.135
   53        0.006   0.115   0.000   0.121
   54        0.007   0.113   0.000   0.120
   55        0.006   0.115   0.000   0.121
   56        0.007   0.112   0.000   0.118
   57        0.008   0.036   0.000   0.045
   58        0.008   0.036   0.000   0.045
   59        0.011   0.124   0.000   0.135
   60        0.011   0.124   0.000   0.136
   61        0.006   0.112   0.000   0.118
   62        0.007   0.112   0.000   0.118
   63        0.006   0.112   0.000   0.118
   64        0.007   0.112   0.000   0.118
   65        0.008   0.034   0.000   0.042
   66        0.008   0.034   0.000   0.042
   67        0.011   0.124   0.000   0.135
   68        0.011   0.124   0.000   0.135
   69        0.006   0.112   0.000   0.118
   70        0.007   0.112   0.000   0.119
   71        0.006   0.112   0.000   0.118
   72        0.007   0.112   0.000   0.118
   73        0.008   0.034   0.000   0.042
   74        0.008   0.034   0.000   0.043
   75        0.011   0.123   0.000   0.135
   76        0.011   0.124   0.000   0.135
   77        0.006   0.112   0.000   0.118
   78        0.007   0.112   0.000   0.118
   79        0.006   0.112   0.000   0.118
   80        0.007   0.112   0.000   0.119
   81        0.008   0.034   0.000   0.043
   82        0.008   0.034   0.000   0.042
   83        0.011   0.124   0.000   0.135
   84        0.011   0.123   0.000   0.135
   85        0.006   0.115   0.000   0.121
   86        0.007   0.112   0.000   0.119
   87        0.006   0.114   0.000   0.121
   88        0.007   0.113   0.000   0.120
   89        0.008   0.036   0.000   0.045
   90        0.008   0.037   0.000   0.045
   91        0.011   0.124   0.000   0.135
   92        0.011   0.124   0.000   0.135
   93        0.006   0.114   0.000   0.121
   94        0.007   0.112   0.000   0.118
   95        0.006   0.115   0.000   0.121
   96        0.007   0.114   0.000   0.121
   97        0.008   0.036   0.000   0.045
   98        0.008   0.036   0.000   0.045
   99        0.011   0.124   0.000   0.136
  100        0.011   0.123   0.000   0.135
  101        0.006   0.114   0.000   0.121
  102        0.007   0.111   0.000   0.118
  103        0.006   0.115   0.000   0.121
  104        0.007   0.114   0.000   0.121
  105        0.009   0.037   0.000   0.045
  106        0.008   0.036   0.000   0.044
  107        0.011   0.124   0.000   0.136
  108        0.011   0.124   0.000   0.135
  109        0.006   0.114   0.000   0.121
  110        0.007   0.114   0.000   0.121
  111        0.006   0.114   0.000   0.121
  112        0.007   0.111   0.000   0.118
  113        0.008   0.036   0.000   0.044
  114        0.008   0.036   0.000   0.045
  115        0.011   0.123   0.000   0.135
  116        0.011   0.124   0.000   0.136
  117        0.006   0.114   0.000   0.121
  118        0.007   0.114   0.000   0.121
  119        0.006   0.115   0.000   0.121
  120        0.007   0.112   0.000   0.119
  121        0.008   0.037   0.000   0.045
  122        0.009   0.037   0.000   0.045
  123        0.011   0.123   0.000   0.135
  124        0.011   0.124   0.000   0.135
  125        0.006   0.115   0.000   0.121
  126        0.007   0.113   0.000   0.120
  127        0.006   0.115   0.000   0.121
  128        0.007   0.112   0.000   0.118
  129        0.008   0.036   0.000   0.045
  130        0.008   0.036   0.000   0.045
  131        0.011   0.124   0.000   0.135
  132        0.011   0.124   0.000   0.136
  133        0.006   0.112   0.000   0.118
  134        0.007   0.112   0.000   0.118
  135        0.006   0.112   0.000   0.118
  136        0.007   0.112   0.000   0.118
  137        0.008   0.034   0.000   0.042
  138        0.008   0.034   0.000   0.042
  139        0.011   0.124   0.000   0.135
  140        0.011   0.124   0.000   0.135
  141        0.006   0.112   0.000   0.118
  142        0.007   0.112   0.000   0.119
  143        0.006   0.112   0.000   0.118
  144        0.007   0.112   0.000   0.118
  145        0.008   0.034   0.000   0.042
  146        0.008   0.034   0.000   0.043
  147        0.011   0.123   0.000   0.135
  148        0.011   0.124   0.000   0.135
  149        0.006   0.112   0.000   0.118
  150        0.007   0.112   0.000   0.118
  151        0.006   0.112   0.000   0.118
  152        0.007   0.112   0.000   0.119
  153        0.008   0.034   0.000   0.043
  154        0.008   0.034   0.000   0.042
  155        0.011   0.124   0.000   0.135
  156        0.011   0.123   0.000   0.135
  157        0.006   0.115   0.000   0.121
  158        0.007   0.112   0.000   0.119
  159        0.006   0.114   0.000   0.121
  160        0.007   0.113   0.000   0.120
  161        0.008   0.036   0.000   0.045
  162        0.008   0.037   0.000   0.045
  163        0.011   0.124   0.000   0.135
  164        0.011   0.124   0.000   0.135
  165        0.006   0.114   0.000   0.121
  166        0.007   0.112   0.000   0.118
  167        0.006   0.115   0.000   0.121
  168        0.007   0.114   0.000   0.121
  169        0.008   0.036   0.000   0.045
  170        0.008   0.036   0.000   0.045
  171        0.011   0.124   0.000   0.136
  172        0.011   0.123   0.000   0.135
  173        0.006   0.114   0.000   0.121
  174        0.007   0.111   0.000   0.118
  175        0.006   0.114   0.000   0.121
  176        0.007   0.114   0.000   0.121
  177        0.009   0.037   0.000   0.045
  178        0.008   0.036   0.000   0.044
  179        0.011   0.124   0.000   0.136
  180        0.011   0.124   0.000   0.135
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.292  17.318 117.427 137.037

    CHARGE:  cpu time      0.1093: real time      0.1099
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0136: real time      1.0139
    STRESS:  cpu time      7.4663: real time      7.4716
    FORCOR:  cpu time      1.1224: real time      1.1229
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3281.58584  3281.58584  3281.58584
  Ewald  -22952.93226-18047.82782-19550.53737     0.03825     0.01222  1020.60965
  Hartree  8266.55442 10462.91307 10013.88657    -0.06307    -0.06739   517.43341
  E(xc)   -6628.18681 -6631.38329 -6631.02245    -0.00109    -0.00049     4.58370
  Local   -4306.55051-11367.53155 -9403.29145     0.04342     0.08124 -1622.79369
  n-local -2832.83796 -2787.27814 -2795.71732     0.01178     0.00061   -10.89365
  augment  2444.01143  2422.86075  2420.23107    -0.00295    -0.00711     7.30157
  Kinetic 22731.98928 22672.43179 22669.55551    -0.00611    -0.02191    82.00731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.63343     5.77064     4.69039     0.02024    -0.00283    -1.75170
  in kB       2.18440     3.46928     2.81983     0.01217    -0.00170    -1.05311
  external pressure =        2.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2664.99
      direct lattice vectors                 reciprocal lattice vectors
    11.477632566  0.000014244  0.356224336     0.087202787 -0.000000071 -0.002474697
     0.000014999 15.939197765  0.000072164    -0.000000069  0.062738415 -0.000000286
     0.413762992  0.000066968 14.580079548    -0.002130561 -0.000000309  0.068647194

  length of vectors
    11.483159196 15.939197766 14.585949385     0.087237894  0.062738415  0.068680248


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.162E+02 0.336E+02 0.108E+02   0.147E+02 -.335E+02 -.107E+02   0.161E+01 -.257E+00 -.167E-01   0.353E-02 0.234E-02 -.121E-01
   -.173E+02 -.332E+02 0.118E+02   0.158E+02 0.330E+02 -.117E+02   0.165E+01 0.287E+00 -.526E-01   0.784E-02 0.432E-03 -.890E-02
   -.155E+02 0.332E+02 0.116E+02   0.140E+02 -.331E+02 -.116E+02   0.160E+01 -.240E+00 -.219E-01   0.776E-02 -.721E-04 -.101E-01
   -.175E+02 -.327E+02 0.114E+02   0.160E+02 0.326E+02 -.114E+02   0.164E+01 0.290E+00 -.434E-01   0.606E-02 0.848E-03 -.135E-01
   -.164E+02 0.339E+02 0.111E+02   0.148E+02 -.337E+02 -.110E+02   0.163E+01 -.264E+00 -.367E-01   0.621E-02 0.211E-02 -.760E-02
   -.162E+02 -.328E+02 0.121E+02   0.147E+02 0.327E+02 -.120E+02   0.162E+01 0.283E+00 -.427E-01   0.102E-01 0.268E-02 -.137E-01
   -.156E+02 0.378E+02 0.117E+02   0.141E+02 -.377E+02 -.117E+02   0.157E+01 -.270E+00 -.521E-02   0.734E-02 0.553E-02 -.125E-01
   -.152E+02 -.372E+02 0.111E+02   0.137E+02 0.371E+02 -.111E+02   0.157E+01 0.263E+00 0.513E-02   0.905E-02 -.358E-02 -.108E-01
   -.150E+02 0.376E+02 0.115E+02   0.135E+02 -.375E+02 -.115E+02   0.155E+01 -.274E+00 0.253E-02   0.101E-01 0.442E-02 -.142E-01
   -.157E+02 -.377E+02 0.116E+02   0.143E+02 0.376E+02 -.116E+02   0.157E+01 0.271E+00 -.400E-02   0.736E-02 -.575E-02 -.129E-01
   -.151E+02 0.374E+02 0.111E+02   0.137E+02 -.373E+02 -.111E+02   0.156E+01 -.263E+00 0.566E-02   0.895E-02 0.353E-02 -.115E-01
   -.151E+02 -.376E+02 0.115E+02   0.136E+02 0.375E+02 -.114E+02   0.155E+01 0.276E+00 0.144E-02   0.980E-02 -.480E-02 -.144E-01
   -.174E+02 0.327E+02 0.114E+02   0.159E+02 -.326E+02 -.114E+02   0.164E+01 -.289E+00 -.407E-01   0.605E-02 -.356E-03 -.138E-01
   -.163E+02 -.340E+02 0.110E+02   0.148E+02 0.338E+02 -.110E+02   0.163E+01 0.264E+00 -.360E-01   0.601E-02 -.247E-02 -.759E-02
   -.162E+02 0.329E+02 0.121E+02   0.147E+02 -.327E+02 -.121E+02   0.162E+01 -.284E+00 -.417E-01   0.106E-01 -.235E-02 -.132E-01
   -.161E+02 -.337E+02 0.108E+02   0.147E+02 0.336E+02 -.107E+02   0.162E+01 0.254E+00 -.147E-01   0.359E-02 -.244E-02 -.119E-01
   -.173E+02 0.332E+02 0.117E+02   0.158E+02 -.331E+02 -.117E+02   0.165E+01 -.287E+00 -.489E-01   0.829E-02 0.385E-05 -.946E-02
   -.155E+02 -.333E+02 0.115E+02   0.140E+02 0.332E+02 -.115E+02   0.160E+01 0.240E+00 -.214E-01   0.738E-02 -.791E-04 -.104E-01
   -.162E+02 0.336E+02 0.108E+02   0.147E+02 -.334E+02 -.107E+02   0.162E+01 -.257E+00 -.162E-01   0.334E-02 0.233E-02 -.119E-01
   -.173E+02 -.331E+02 0.118E+02   0.158E+02 0.330E+02 -.117E+02   0.165E+01 0.287E+00 -.524E-01   0.807E-02 0.605E-03 -.879E-02
   -.155E+02 0.332E+02 0.116E+02   0.140E+02 -.330E+02 -.116E+02   0.160E+01 -.239E+00 -.215E-01   0.764E-02 -.258E-03 -.101E-01
   -.174E+02 -.327E+02 0.114E+02   0.159E+02 0.326E+02 -.113E+02   0.164E+01 0.290E+00 -.449E-01   0.606E-02 0.950E-03 -.136E-01
   -.164E+02 0.339E+02 0.111E+02   0.149E+02 -.337E+02 -.111E+02   0.163E+01 -.264E+00 -.377E-01   0.610E-02 0.219E-02 -.759E-02
   -.162E+02 -.328E+02 0.121E+02   0.147E+02 0.327E+02 -.120E+02   0.162E+01 0.284E+00 -.436E-01   0.106E-01 0.277E-02 -.138E-01
   -.156E+02 0.377E+02 0.117E+02   0.141E+02 -.376E+02 -.117E+02   0.157E+01 -.269E+00 -.561E-02   0.740E-02 0.571E-02 -.123E-01
   -.152E+02 -.372E+02 0.111E+02   0.137E+02 0.371E+02 -.111E+02   0.157E+01 0.263E+00 0.467E-02   0.905E-02 -.325E-02 -.110E-01
   -.150E+02 0.376E+02 0.115E+02   0.136E+02 -.375E+02 -.115E+02   0.155E+01 -.274E+00 0.196E-02   0.990E-02 0.439E-02 -.143E-01
   -.157E+02 -.376E+02 0.116E+02   0.142E+02 0.375E+02 -.116E+02   0.157E+01 0.269E+00 -.396E-02   0.747E-02 -.573E-02 -.128E-01
   -.151E+02 0.374E+02 0.111E+02   0.136E+02 -.373E+02 -.111E+02   0.156E+01 -.263E+00 0.556E-02   0.875E-02 0.346E-02 -.115E-01
   -.150E+02 -.376E+02 0.114E+02   0.136E+02 0.375E+02 -.114E+02   0.155E+01 0.275E+00 0.196E-02   0.102E-01 -.492E-02 -.146E-01
   -.174E+02 0.327E+02 0.114E+02   0.159E+02 -.326E+02 -.114E+02   0.164E+01 -.289E+00 -.413E-01   0.585E-02 -.549E-03 -.138E-01
   -.163E+02 -.340E+02 0.110E+02   0.148E+02 0.339E+02 -.110E+02   0.163E+01 0.263E+00 -.357E-01   0.615E-02 -.254E-02 -.757E-02
   -.162E+02 0.329E+02 0.122E+02   0.147E+02 -.327E+02 -.121E+02   0.162E+01 -.284E+00 -.417E-01   0.104E-01 -.235E-02 -.130E-01
   -.161E+02 -.337E+02 0.108E+02   0.147E+02 0.336E+02 -.107E+02   0.162E+01 0.256E+00 -.155E-01   0.371E-02 -.261E-02 -.119E-01
   -.173E+02 0.332E+02 0.117E+02   0.158E+02 -.331E+02 -.117E+02   0.165E+01 -.286E+00 -.485E-01   0.793E-02 0.175E-03 -.948E-02
   -.155E+02 -.333E+02 0.115E+02   0.140E+02 0.332E+02 -.115E+02   0.160E+01 0.240E+00 -.209E-01   0.747E-02 0.142E-04 -.104E-01
   -.806E+02 0.182E+02 -.973E+02   0.107E+03 -.276E+02 0.106E+03   -.265E+02 0.937E+01 -.920E+01   -.150E-01 0.107E-01 0.187E-02
   0.846E+02 0.898E+02 0.650E+02   -.110E+03 -.931E+02 -.811E+02   0.256E+02 0.342E+01 0.161E+02   0.180E-01 0.409E-03 -.759E-03
   -.799E+02 -.185E+02 -.966E+02   0.106E+03 0.281E+02 0.106E+03   -.264E+02 -.953E+01 -.927E+01   -.158E-01 -.149E-01 0.596E-02
   0.849E+02 -.888E+02 0.650E+02   -.110E+03 0.919E+02 -.812E+02   0.255E+02 -.326E+01 0.162E+02   0.174E-01 0.625E-02 -.198E-02
   -.107E+03 0.120E+01 0.620E+02   0.121E+03 0.155E+02 -.778E+02   -.139E+02 -.168E+02 0.158E+02   -.191E-02 -.111E-01 0.109E-01
   -.107E+03 -.281E+01 0.626E+02   0.121E+03 -.139E+02 -.785E+02   -.139E+02 0.168E+02 0.160E+02   -.999E-02 0.243E-02 0.109E-01
   0.113E+03 -.524E+02 -.384E+02   -.127E+03 0.553E+02 0.624E+02   0.137E+02 -.292E+01 -.240E+02   0.125E-01 -.322E-02 -.937E-02
   0.113E+03 0.514E+02 -.382E+02   -.126E+03 -.542E+02 0.622E+02   0.136E+02 0.278E+01 -.240E+02   0.402E-02 0.434E-04 -.154E-01
   -.802E+02 0.183E+02 -.971E+02   0.107E+03 -.279E+02 0.106E+03   -.264E+02 0.944E+01 -.925E+01   -.137E-01 0.102E-01 -.179E-02
   0.850E+02 0.901E+02 0.659E+02   -.111E+03 -.934E+02 -.820E+02   0.255E+02 0.336E+01 0.162E+02   0.168E-01 0.309E-02 0.122E-02
   -.803E+02 -.186E+02 -.963E+02   0.107E+03 0.282E+02 0.105E+03   -.263E+02 -.951E+01 -.927E+01   -.152E-01 -.145E-01 0.863E-02
   0.848E+02 -.889E+02 0.648E+02   -.110E+03 0.921E+02 -.808E+02   0.256E+02 -.336E+01 0.161E+02   0.167E-01 0.592E-02 -.265E-02
   -.107E+03 0.142E+01 0.621E+02   0.121E+03 0.153E+02 -.780E+02   -.139E+02 -.168E+02 0.159E+02   -.173E-02 -.109E-01 0.103E-01
   -.107E+03 -.314E+01 0.630E+02   0.121E+03 -.136E+02 -.789E+02   -.139E+02 0.168E+02 0.159E+02   -.124E-01 -.505E-03 0.133E-01
   0.113E+03 -.522E+02 -.376E+02   -.127E+03 0.552E+02 0.616E+02   0.137E+02 -.291E+01 -.240E+02   0.163E-01 -.475E-02 -.768E-02
   0.113E+03 0.515E+02 -.383E+02   -.126E+03 -.543E+02 0.623E+02   0.136E+02 0.274E+01 -.240E+02   0.322E-02 0.100E-02 -.144E-01
   -.811E+02 0.185E+02 -.971E+02   0.108E+03 -.280E+02 0.106E+03   -.264E+02 0.941E+01 -.920E+01   -.127E-01 0.101E-01 -.183E-02
   0.847E+02 0.902E+02 0.652E+02   -.110E+03 -.935E+02 -.814E+02   0.255E+02 0.339E+01 0.162E+02   0.184E-01 0.176E-02 0.108E-02
   -.802E+02 -.184E+02 -.970E+02   0.107E+03 0.279E+02 0.106E+03   -.264E+02 -.950E+01 -.926E+01   -.164E-01 -.137E-01 0.851E-02
   0.856E+02 -.884E+02 0.653E+02   -.111E+03 0.915E+02 -.814E+02   0.255E+02 -.326E+01 0.161E+02   0.150E-01 0.558E-02 -.397E-02
   -.107E+03 0.901E+00 0.622E+02   0.121E+03 0.160E+02 -.779E+02   -.139E+02 -.169E+02 0.157E+02   -.164E-02 -.870E-02 0.100E-01
   -.107E+03 -.286E+01 0.627E+02   0.121E+03 -.138E+02 -.788E+02   -.138E+02 0.168E+02 0.161E+02   -.106E-01 0.244E-03 0.126E-01
   0.113E+03 -.523E+02 -.381E+02   -.126E+03 0.553E+02 0.622E+02   0.136E+02 -.293E+01 -.241E+02   0.139E-01 -.370E-02 -.854E-02
   0.112E+03 0.512E+02 -.382E+02   -.126E+03 -.540E+02 0.623E+02   0.136E+02 0.282E+01 -.241E+02   0.527E-02 0.203E-02 -.148E-01
   -.811E+02 0.202E+02 -.974E+02   0.108E+03 -.293E+02 0.107E+03   -.265E+02 0.895E+01 -.924E+01   -.162E-01 0.188E-01 0.726E-02
   0.840E+02 0.865E+02 0.652E+02   -.109E+03 -.894E+02 -.813E+02   0.252E+02 0.297E+01 0.162E+02   0.179E-01 -.965E-02 -.156E-02
   -.807E+02 -.200E+02 -.969E+02   0.107E+03 0.291E+02 0.106E+03   -.265E+02 -.897E+01 -.921E+01   -.170E-01 -.184E-01 0.550E-02
   0.845E+02 -.861E+02 0.651E+02   -.110E+03 0.889E+02 -.813E+02   0.252E+02 -.291E+01 0.162E+02   0.174E-01 0.136E-01 -.139E-02
   -.108E+03 -.213E+01 0.626E+02   0.122E+03 0.190E+02 -.786E+02   -.141E+02 -.169E+02 0.160E+02   0.129E-02 -.138E-01 0.796E-02
   -.108E+03 0.228E+01 0.630E+02   0.122E+03 -.191E+02 -.790E+02   -.141E+02 0.168E+02 0.160E+02   -.114E-02 0.119E-01 0.837E-02
   0.112E+03 -.481E+02 -.382E+02   -.126E+03 0.510E+02 0.624E+02   0.134E+02 -.297E+01 -.241E+02   0.476E-02 0.530E-02 -.133E-01
   0.112E+03 0.484E+02 -.384E+02   -.126E+03 -.514E+02 0.625E+02   0.134E+02 0.304E+01 -.242E+02   0.241E-02 -.579E-02 -.159E-01
   -.807E+02 0.201E+02 -.969E+02   0.107E+03 -.292E+02 0.106E+03   -.265E+02 0.897E+01 -.921E+01   -.165E-01 0.181E-01 0.542E-02
   0.843E+02 0.863E+02 0.653E+02   -.110E+03 -.891E+02 -.814E+02   0.252E+02 0.293E+01 0.162E+02   0.165E-01 -.935E-02 -.659E-03
   -.809E+02 -.199E+02 -.966E+02   0.107E+03 0.289E+02 0.106E+03   -.265E+02 -.890E+01 -.922E+01   -.158E-01 -.184E-01 0.103E-01
   0.840E+02 -.864E+02 0.651E+02   -.109E+03 0.893E+02 -.813E+02   0.252E+02 -.297E+01 0.162E+02   0.178E-01 0.918E-02 -.174E-02
   -.108E+03 -.224E+01 0.630E+02   0.122E+03 0.190E+02 -.790E+02   -.141E+02 -.168E+02 0.160E+02   -.273E-03 -.127E-01 0.803E-02
   -.108E+03 0.289E+01 0.628E+02   0.122E+03 -.198E+02 -.787E+02   -.141E+02 0.169E+02 0.159E+02   -.141E-02 0.110E-01 0.742E-02
   0.112E+03 -.482E+02 -.383E+02   -.126E+03 0.513E+02 0.625E+02   0.135E+02 -.308E+01 -.241E+02   0.611E-02 0.540E-02 -.135E-01
   0.113E+03 0.481E+02 -.382E+02   -.126E+03 -.511E+02 0.623E+02   0.135E+02 0.297E+01 -.241E+02   0.499E-02 -.537E-02 -.132E-01
   -.808E+02 0.199E+02 -.967E+02   0.107E+03 -.289E+02 0.106E+03   -.265E+02 0.888E+01 -.922E+01   -.161E-01 0.182E-01 0.899E-02
   0.844E+02 0.862E+02 0.651E+02   -.110E+03 -.890E+02 -.812E+02   0.252E+02 0.292E+01 0.162E+02   0.175E-01 -.127E-01 -.136E-02
   -.811E+02 -.202E+02 -.974E+02   0.108E+03 0.293E+02 0.106E+03   -.265E+02 -.897E+01 -.924E+01   -.162E-01 -.190E-01 0.678E-02
   0.843E+02 -.863E+02 0.652E+02   -.110E+03 0.891E+02 -.814E+02   0.253E+02 -.293E+01 0.162E+02   0.165E-01 0.942E-02 -.886E-03
   -.108E+03 -.294E+01 0.628E+02   0.122E+03 0.198E+02 -.787E+02   -.141E+02 -.169E+02 0.159E+02   -.108E-02 -.115E-01 0.690E-02
   -.108E+03 0.213E+01 0.627E+02   0.122E+03 -.190E+02 -.786E+02   -.141E+02 0.169E+02 0.160E+02   0.896E-03 0.134E-01 0.775E-02
   0.112E+03 -.483E+02 -.383E+02   -.126E+03 0.514E+02 0.624E+02   0.134E+02 -.305E+01 -.242E+02   0.345E-02 0.536E-02 -.154E-01
   0.112E+03 0.482E+02 -.383E+02   -.126E+03 -.513E+02 0.625E+02   0.135E+02 0.307E+01 -.241E+02   0.582E-02 -.579E-02 -.136E-01
   -.802E+02 0.183E+02 -.971E+02   0.107E+03 -.279E+02 0.106E+03   -.264E+02 0.950E+01 -.927E+01   -.165E-01 0.140E-01 0.892E-02
   0.849E+02 0.889E+02 0.648E+02   -.110E+03 -.921E+02 -.809E+02   0.256E+02 0.336E+01 0.161E+02   0.168E-01 -.673E-02 -.272E-02
   -.803E+02 -.184E+02 -.971E+02   0.107E+03 0.279E+02 0.106E+03   -.264E+02 -.942E+01 -.925E+01   -.140E-01 -.103E-01 -.847E-03
   0.847E+02 -.902E+02 0.652E+02   -.110E+03 0.935E+02 -.813E+02   0.255E+02 -.339E+01 0.162E+02   0.186E-01 -.106E-02 0.110E-02
   -.107E+03 0.279E+01 0.627E+02   0.121E+03 0.139E+02 -.787E+02   -.138E+02 -.168E+02 0.161E+02   -.993E-02 -.118E-02 0.124E-01
   -.107E+03 -.141E+01 0.621E+02   0.121E+03 -.153E+02 -.779E+02   -.139E+02 0.168E+02 0.158E+02   -.149E-02 0.115E-01 0.988E-02
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   0.643E+01 -.196E+02 -.214E+01   -.622E+01 0.181E+02 0.291E+01   -.220E+00 0.139E+01 -.701E+00   0.631E-03 -.102E-02 -.809E-03
   0.639E+01 0.192E+02 -.203E+01   -.615E+01 -.177E+02 0.287E+01   -.231E+00 -.137E+01 -.778E+00   -.569E-03 0.856E-03 0.772E-03
   0.709E+01 -.167E+02 -.250E+01   -.684E+01 0.152E+02 0.332E+01   -.258E+00 0.133E+01 -.747E+00   -.781E-03 0.382E-02 0.108E-02
   0.729E+01 0.167E+02 -.236E+01   -.698E+01 -.152E+02 0.319E+01   -.311E+00 -.133E+01 -.771E+00   -.103E-02 -.324E-02 0.418E-04
   0.723E+01 -.167E+02 -.233E+01   -.693E+01 0.152E+02 0.316E+01   -.306E+00 0.133E+01 -.778E+00   -.111E-02 0.316E-02 -.194E-03
   0.741E+01 0.169E+02 -.188E+01   -.710E+01 -.153E+02 0.274E+01   -.330E+00 -.134E+01 -.789E+00   -.153E-02 -.319E-02 0.117E-02
   0.741E+01 -.168E+02 -.193E+01   -.710E+01 0.153E+02 0.279E+01   -.326E+00 0.134E+01 -.786E+00   -.142E-02 0.326E-02 0.114E-02
   0.709E+01 0.167E+02 -.247E+01   -.683E+01 -.152E+02 0.330E+01   -.261E+00 -.131E+01 -.751E+00   -.999E-03 -.411E-02 0.963E-03
   0.638E+01 -.192E+02 -.204E+01   -.615E+01 0.177E+02 0.288E+01   -.231E+00 0.137E+01 -.778E+00   -.722E-03 -.531E-03 0.736E-03
   0.657E+01 0.195E+02 -.199E+01   -.633E+01 -.180E+02 0.280E+01   -.255E+00 -.139E+01 -.763E+00   0.104E-02 0.802E-03 -.207E-03
   0.657E+01 -.193E+02 -.200E+01   -.631E+01 0.178E+02 0.282E+01   -.278E+00 0.140E+01 -.750E+00   -.569E-03 0.119E-03 0.329E-03
   0.646E+01 0.196E+02 -.210E+01   -.624E+01 -.180E+02 0.286E+01   -.221E+00 -.139E+01 -.703E+00   0.635E-03 0.533E-03 -.455E-03
   0.661E+01 -.194E+02 -.159E+01   -.636E+01 0.179E+02 0.242E+01   -.259E+00 0.134E+01 -.767E+00   -.919E-03 -.161E-03 0.825E-03
   0.645E+01 0.194E+02 -.224E+01   -.623E+01 -.178E+02 0.300E+01   -.211E+00 -.136E+01 -.719E+00   0.130E-02 0.970E-03 -.128E-03
 -----------------------------------------------------------------------------------------------
   0.847E+00 0.127E-01 0.699E+02   0.361E-12 -.718E-12 0.172E-11   -.870E+00 -.450E-02 -.716E+02   0.441E+00 0.410E-03 -.359E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55244      3.53351      2.20913         0.072003     -0.105728      0.024831
      4.49657      1.77879      4.72927         0.049127      0.129248     -0.045465
      1.68960      3.52995      7.07176         0.035560     -0.059333     -0.002644
      4.63249      1.77793      9.58801         0.057157      0.144857      0.005156
      1.83019      3.53192     11.92995         0.036529     -0.081131     -0.036921
      4.77155      1.78066     14.45015         0.013780      0.101583     -0.009088
      1.56056      8.85402      2.21039         0.020425     -0.123152     -0.032862
      4.49929      7.08621      4.73119         0.019672      0.097901     -0.016907
      1.69817      8.85410      7.07092         0.013465     -0.129427      0.009620
      4.63669      7.08529      9.58944         0.025971      0.127855     -0.028702
      1.83666      8.85311     11.93206         0.020549     -0.100885     -0.013170
      4.77466      7.08518     14.45002         0.012664      0.127900      0.008775
      1.55618     14.16117      2.20910         0.056467     -0.139727      0.002504
      4.49249     12.40735      4.72893         0.035409      0.079847     -0.033528
      1.69515     14.15874      7.07139         0.011227     -0.104040     -0.012377
      4.62868     12.40592      9.58839         0.074576      0.101385      0.023948
      1.83393     14.16060     11.93046         0.049878     -0.131304     -0.043107
      4.76589     12.40928     14.45087         0.035468      0.060827     -0.006700
      7.29125      3.53340      2.38722         0.071255     -0.104323      0.025629
     10.23538      1.77884      4.90736         0.050455      0.126049     -0.044399
      7.42844      3.52992      7.24993         0.036456     -0.057540     -0.003220
     10.37138      1.77804      9.76604         0.056869      0.142270      0.004586
      7.56901      3.53195     12.10803         0.035732     -0.082283     -0.038454
     10.51045      1.78071     14.62828         0.010123      0.100705     -0.010207
      7.29945      8.85399      2.38855         0.018409     -0.121980     -0.034652
     10.23820      7.08626      4.90913         0.018674      0.096138     -0.013215
      7.43704      8.85410      7.24887         0.012587     -0.129273      0.014081
     10.37570      7.08535      9.76758         0.022597      0.122808     -0.028002
      7.57563      8.85309     12.11013         0.016009     -0.100052     -0.012710
     10.51353      7.08519     14.62815         0.009533      0.127718      0.009553
      7.29503     14.16113      2.38720         0.055777     -0.138695      0.003097
     10.23129     12.40725      4.90713         0.035273      0.080620     -0.037500
      7.43391     14.15866      7.24954         0.012852     -0.101031     -0.014036
     10.36761     12.40584      9.76635         0.072658      0.105431      0.027363
      7.57271     14.16064     12.10857         0.051634     -0.131221     -0.043372
     10.50476     12.40932     14.62893         0.034677      0.058398     -0.004668
      1.46870      3.74873      3.97947        -0.045638     -0.071571     -0.064251
      1.59920      1.79444      1.78356        -0.008887      0.096642      0.054710
      4.26409      1.57001      1.64141        -0.034555      0.087409     -0.104826
      4.54564      3.51959      4.30033        -0.019245     -0.136606      0.058114
     11.45952      0.59168      4.49516        -0.023954     -0.096536      0.038076
      2.77711      4.71570      1.79731        -0.004115      0.084922      0.012988
      0.10634      4.17797      1.36954         0.009757      0.038191      0.043309
      3.04215      1.13951      3.89228         0.034170     -0.040551     -0.029920
      1.60290      3.74462      8.84105        -0.035065     -0.079348     -0.061974
      1.73915      1.79410      6.64286        -0.048518      0.069771      0.031148
      4.40095      1.56754      6.49905        -0.004693      0.091246     -0.093990
      4.67862      3.52009      9.16497        -0.014876     -0.141948      0.051238
     11.59502      0.59084      9.35504        -0.014985     -0.098251      0.030868
      2.91159      4.71373      6.66053         0.012431      0.081947      0.001838
      0.24123      4.17683      6.23297         0.024092      0.033904     -0.019364
      3.18087      1.14064      8.74892         0.020761     -0.036818      0.016694
      1.74118      3.74855     13.69809         0.030076     -0.097177     -0.070065
      1.87774      1.79470     11.50078        -0.010778      0.077825      0.054144
      4.54247      1.56889     11.35979        -0.055887      0.074468     -0.088222
      4.82247      3.52058     14.02329        -0.091769     -0.159593      0.020740
     11.73302      0.59205     14.21955        -0.010211     -0.042191      0.000184
      3.05138      4.71612     11.51468         0.008994      0.058802      0.013080
      0.38000      4.17822     11.09318         0.025543      0.034500      0.000312
      3.31702      1.13902     13.61168         0.056622     -0.020798     -0.021570
      1.47388      9.08060      3.97877        -0.030672     -0.107089     -0.083490
      1.61441      7.11442      1.78092        -0.003354      0.096997      0.068562
      4.27378      6.86001      1.64006        -0.046688      0.107704     -0.102969
      4.55522      8.82450      4.29988        -0.036708     -0.100672      0.053096
     11.46664      5.90601      4.49368        -0.015134     -0.048939      0.026825
      2.78809     10.03478      1.79438        -0.015147      0.059608      0.029144
      0.10600      9.50117      1.37364         0.057363      0.020682      0.007776
      3.04501      6.43763      3.89404         0.054704     -0.019118     -0.012850
      1.61115      9.07935      8.84097        -0.046716     -0.106120     -0.102466
      1.75153      7.11426      6.64237        -0.022257      0.104881      0.054202
      4.40939      6.85696      6.49974        -0.021893      0.115938     -0.100978
      4.69063      8.82502      9.15983        -0.000113     -0.097043      0.071431
     11.60320      5.90442      9.35158        -0.015028     -0.061484      0.031234
      2.92673     10.03405      6.65771        -0.010467      0.004545     -0.000068
      0.24574      9.50325      6.23234         0.056118      0.016938      0.000385
      3.18236      6.43838      8.75282         0.053375     -0.022903      0.006562
      1.74704      9.08279     13.70056        -0.025827     -0.116002     -0.100060
      1.89255      7.11475     11.50108        -0.033776      0.098437      0.053351
      4.55030      6.85926     11.35807        -0.035549      0.104868     -0.083970
      4.82758      8.82501     14.02142        -0.018052     -0.103064      0.055726
     11.74178      5.90500     14.21472        -0.010362      0.000558     -0.000897
      3.06521     10.03306     11.51680        -0.012685      0.051161      0.024441
      0.38255      9.50183     11.09501         0.052424      0.019986     -0.016135
      3.32204      6.43615     13.61156         0.057056     -0.017979     -0.002365
      1.46640     14.37038      3.98083        -0.055376     -0.076156     -0.088938
      1.60259     12.41924      1.78582        -0.018402      0.140261      0.050179
      4.26547     12.19399      1.63993        -0.031460      0.080614     -0.061976
      4.54005     14.14460      4.29957        -0.006369     -0.077514      0.055656
     11.45265     11.22321      4.49206         0.008282     -0.056685      0.012014
      2.77986     15.34844      1.79828        -0.013855      0.097955      0.030019
      0.10458     14.79843      1.36971         0.021182      0.037031      0.020790
      3.04240     11.76071      3.89210         0.027402     -0.033384      0.002646
      1.60169     14.36954      8.84279        -0.034262     -0.088024     -0.107840
      1.74591     12.41852      6.64444        -0.085597      0.161594      0.025232
      4.40387     12.19045      6.49720         0.024393      0.095406     -0.070636
      4.67573     14.14443      9.16268        -0.010956     -0.086688      0.052833
     11.59206     11.22374      9.35457        -0.000112     -0.087502      0.010682
      2.91808     15.34712      6.66249        -0.011797      0.047224      0.002385
      0.24059     14.80046      6.23255         0.060075      0.019617     -0.024182
      3.18289     11.76138      8.74901         0.002449     -0.041572      0.035452
      1.73859     14.37179     13.70044        -0.005848     -0.090357     -0.098983
      1.88323     12.41964     11.50124        -0.018309      0.140850      0.059802
      4.54510     12.18995     11.35822        -0.046699      0.071256     -0.054859
      4.81556     14.14513     14.02149        -0.046565     -0.070362      0.033505
     11.72668     11.22549     14.21726         0.010185     -0.077463      0.001961
      3.05833     15.34762     11.51855        -0.024012      0.089675      0.034934
      0.37972     14.80029     11.09322         0.034022      0.039808     -0.024206
      3.31739     11.76239     13.61214         0.025726     -0.033942     -0.021518
      7.20752      3.74872      4.15754        -0.047693     -0.070703     -0.063215
      7.33799      1.79442      1.96165        -0.009296      0.095993      0.054553
     10.00288      1.57000      1.81957        -0.033101      0.088320     -0.106307
     10.28449      3.51962      4.47849        -0.020729     -0.137533      0.057015
      5.72064      0.59168      4.31715        -0.022528     -0.093511      0.036124
      8.51590      4.71561      1.97538        -0.004207      0.087016      0.013383
      5.84513      4.17794      1.54766         0.010320      0.038332      0.039037
      8.78092      1.13949      4.07034         0.035068     -0.039538     -0.026396
      7.34176      3.74459      9.01907        -0.037434     -0.078366     -0.057536
      7.47800      1.79428      6.82098        -0.047487      0.064949      0.030989
     10.13980      1.56749      6.67721        -0.005372      0.091355     -0.095685
     10.41756      3.52004      9.34297        -0.016565     -0.139478      0.050286
      5.85619      0.59081      9.17685        -0.015693     -0.100025      0.031736
      8.65041      4.71362      6.83868         0.013535      0.085962      0.002154
      5.98014      4.17676      6.41118         0.021572      0.035463     -0.023755
      8.91973      1.14070      8.92701         0.020687     -0.036943      0.017806
      7.48009      3.74851     13.87608         0.029507     -0.096831     -0.067811
      7.61638      1.79478     11.67882        -0.007098      0.075472      0.055068
     10.28139      1.56902     11.53792        -0.058127      0.074144     -0.089057
     10.56130      3.52065     14.20150        -0.093966     -0.161018      0.020132
      5.99430      0.59209     14.04147        -0.010981     -0.043216      0.000292
      8.79012      4.71615     11.69278         0.009595      0.059153      0.012082
      6.11874      4.17828     11.27137         0.026379      0.034236      0.000151
      9.05575      1.13900     13.78979         0.059102     -0.019489     -0.022746
      7.21269      9.08056      4.15685        -0.029645     -0.107041     -0.081870
      7.35320      7.11453      1.95905        -0.003960      0.094270      0.067739
     10.01258      6.85999      1.81833        -0.047568      0.107565     -0.105875
     10.29405      8.82453      4.47797        -0.036205     -0.099244      0.053132
      5.72785      5.90611      4.31550        -0.015316     -0.052025      0.029028
      8.52686     10.03472      1.97248        -0.013911      0.060015      0.028674
      5.84481      9.50114      1.55185         0.057411      0.021161      0.003888
      8.78375      6.43758      4.07227         0.054950     -0.019392     -0.017274
      7.35008      9.07930      9.01903        -0.052486     -0.103419     -0.101495
      7.49023      7.11433      6.82045        -0.018391      0.100666      0.054932
     10.14841      6.85703      6.67786        -0.027271      0.114514     -0.101752
     10.42959      8.82493      9.33808        -0.004962     -0.097397      0.068667
      5.86432      5.90440      9.17346        -0.015264     -0.062493      0.032070
      8.66544     10.03412      6.83594        -0.008679      0.003964     -0.002342
      5.98455      9.50323      6.41051         0.055499      0.017412     -0.003754
      8.92114      6.43840      8.93100         0.055895     -0.022267      0.005319
      7.48589      9.08279     13.87859        -0.028593     -0.114715     -0.098352
      7.63139      7.11493     11.67917        -0.033616      0.094676      0.052513
     10.28910      6.85921     11.53628        -0.033981      0.105815     -0.086557
     10.56651      8.82507     14.19956        -0.020791     -0.105916      0.054645
      6.00296      5.90503     14.03653        -0.010000     -0.001571      0.000115
      8.80396     10.03305     11.69485        -0.010686      0.050625      0.022618
      6.12131      9.50177     11.27318         0.053486      0.020770     -0.018939
      9.06075      6.43610     13.78964         0.059466     -0.016847     -0.001035
      7.20518     14.37043      4.15895        -0.058321     -0.074938     -0.088628
      7.34139     12.41917      1.96391        -0.018363      0.140709      0.050431
     10.00426     12.19395      1.81814        -0.031325      0.080850     -0.065594
     10.27894     14.14450      4.47764        -0.006690     -0.078081      0.055619
      5.71378     11.22326      4.31396         0.009197     -0.060254      0.012530
      8.51867     15.34849      1.97642        -0.014396      0.097263      0.030127
      5.84332     14.79847      1.54784         0.022560      0.036394      0.020021
      8.78123     11.76069      4.07018         0.027222     -0.033724      0.004012
      7.34045     14.36955      9.02090        -0.032174     -0.089016     -0.108613
      7.48480     12.41847      6.82261        -0.089434      0.164021      0.022996
     10.14259     12.19040      6.67526         0.027885      0.096464     -0.069536
     10.41447     14.14467      9.34070        -0.009307     -0.092383      0.054564
      5.85315     11.22393      9.17639         0.001185     -0.089198      0.011413
      8.65692     15.34714      6.84053        -0.014145      0.045303      0.003217
      5.97935     14.80048      6.41067         0.060579      0.019415     -0.021627
      8.92159     11.76131      8.92705         0.005928     -0.040198      0.038213
      7.47749     14.37176     13.87849        -0.008057     -0.089421     -0.096701
      7.62204     12.41975     11.67938        -0.017441      0.137900      0.059526
     10.28398     12.18997     11.53647        -0.048567      0.070361     -0.059992
     10.55441     14.14518     14.19961        -0.048045     -0.071379      0.033561
      5.98787     11.22560     14.03915         0.011080     -0.081901      0.002534
      8.79714     15.34760     11.69663        -0.023757      0.092494      0.035160
      6.11858     14.80028     11.27131         0.032487      0.040399     -0.025543
      9.05619     11.76241     13.79020         0.026670     -0.034126     -0.020949
     11.58169      4.36555      4.99340         0.004814     -0.113449      0.019598
      2.89957      0.95099      2.29601        -0.027577      0.065240      0.038856
     11.71743      4.36444      9.85407        -0.010452     -0.100659      0.016566
      3.03746      0.94938      7.15437        -0.011464      0.081694      0.037074
     11.85751      4.36581     14.71189         0.000276     -0.090212      0.031838
      3.17689      0.95057     12.01540         0.002738      0.069392      0.033281
     11.58114      9.68488      4.99249        -0.004032     -0.114448      0.046447
      2.90307      6.25543      2.29776        -0.010851      0.105666      0.026718
     11.71810      9.68401      9.85491        -0.009534     -0.107342      0.029669
      3.03913      6.25378      7.15723        -0.024526      0.113841      0.040503
     11.85412      9.68562     14.71435        -0.020698     -0.116517      0.040541
      3.17986      6.25438     12.01534        -0.002486      0.119796      0.048098
     11.57830     14.98848      4.99225        -0.003556     -0.060992      0.039572
      2.90235     11.57475      2.29677        -0.012099      0.098183      0.019202
     11.71457     14.98840      9.85331        -0.025026     -0.064451      0.035608
      3.04240     11.57337      7.15502        -0.001917      0.093427      0.025804
     11.85248     14.99005     14.71157        -0.009195     -0.090285      0.037149
      3.18038     11.57361     12.01631         0.001722      0.114771      0.019957
      5.84283      4.36557      4.81533         0.006503     -0.113355      0.018996
      8.63840      0.95106      2.47416        -0.028830      0.062471      0.036650
      5.97863      4.36438      9.67603        -0.011393     -0.099369      0.013695
      8.77625      0.94935      7.33250        -0.010776      0.083019      0.035550
      6.11878      4.36576     14.53364        -0.002246     -0.089931      0.035476
      8.91572      0.95065     12.19340         0.001432      0.068981      0.034947
      5.84232      9.68477      4.81429        -0.004935     -0.109577      0.050158
      8.64174      6.25540      2.47582        -0.007602      0.104668      0.031426
      5.97927      9.68423      9.67680        -0.009185     -0.115805      0.027239
      8.77797      6.25375      7.33534        -0.023035      0.116440      0.039181
      6.11526      9.68563     14.53624        -0.020003     -0.117418      0.040987
      8.91864      6.25439     12.19338        -0.002838      0.120110      0.050704
      5.83938     14.98867      4.81426        -0.000394     -0.069056      0.036214
      8.64113     11.57465      2.47489        -0.011354      0.100759      0.018251
      5.97574     14.98830      9.67513        -0.025108     -0.060304      0.038030
      8.78121     11.57344      7.33305        -0.002538      0.090013      0.030055
      6.11368     14.99003     14.53343        -0.008913     -0.090281      0.037694
      8.91915     11.57344     12.19435         0.003958      0.122972      0.021184
 -----------------------------------------------------------------------------------
    total drift:                                0.417783      0.008611     -2.115325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.59902128 eV

  energy  without entropy=    -2067.59902125  energy(sigma->0) =    -2067.59902127

 d Force = 0.1099528E-01[ 0.912E-02, 0.129E-01]  d Energy = 0.5273646E-02 0.572E-02
 d Force = 0.2614610E+02[ 0.261E+02, 0.262E+02]  d Ewald  = 0.5947100E+02-0.333E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8827: real time      2.8842


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0986
    FEWALD:  cpu time      0.0113: real time      0.0113
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23859.02 KBytes
  max/ min on nodes  :       5964.98       5964.56

    ORTHCH:  cpu time      0.8234: real time      0.8245
     LOOP+:  cpu time    104.0208: real time    104.2306


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1099: real time      1.1103
    SETDIJ:  cpu time      1.7517: real time      1.7526
     EDDAV:  cpu time     11.6369: real time     11.6448
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.3459: real time      0.3464
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.8479: real time     14.8576

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.4910786E-01  (-0.1614502E+01)
 number of electron    1296.0000028 magnetization     144.0000010
 augmentation part      230.0814203 magnetization     101.6724738

 Broyden mixing:
  rms(total) = 0.25518E+00    rms(broyden)= 0.25496E+00
  rms(prec ) = 0.27048E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28732.54379016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5332.87227738
  PAW double counting   =    189630.08930139  -190504.68919856
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7766.38744645
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64817700 eV

  energy without entropy =    -2067.64817699  energy(sigma->0) =    -2067.64817699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1219: real time      1.1381
    SETDIJ:  cpu time      1.7489: real time      1.7498
    EDDIAG:  cpu time      2.2963: real time      2.2975
  RMM-DIIS:  cpu time      8.4707: real time      8.4784
    ORTHCH:  cpu time      0.6159: real time      0.6164
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3455: real time      0.3456
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6014: real time     14.6280

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) : 0.5862107E-01  (-0.4071678E-01)
 number of electron    1296.0000028 magnetization     144.0000009
 augmentation part      230.3395276 magnetization     101.6110309

 Broyden mixing:
  rms(total) = 0.14490E+00    rms(broyden)= 0.14488E+00
  rms(prec ) = 0.15096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28685.14720888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.58590343
  PAW double counting   =    189345.81664438  -190219.82478324
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7811.03079102
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.58955593 eV

  energy without entropy =    -2067.58955592  energy(sigma->0) =    -2067.58955592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1233: real time      1.1365
    SETDIJ:  cpu time      1.7559: real time      1.7568
    EDDIAG:  cpu time      2.2801: real time      2.2824
  RMM-DIIS:  cpu time      8.7396: real time      8.7484
    ORTHCH:  cpu time      0.6688: real time      0.6697
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3430: real time      0.3430
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9131: real time     14.9391

 eigenvalue-minimisations  :  3726
 total energy-change (2. order) :-0.4252281E-02  (-0.1328715E-01)
 number of electron    1296.0000028 magnetization     144.0000008
 augmentation part      230.2788372 magnetization     101.6885282

 Broyden mixing:
  rms(total) = 0.13010E+00    rms(broyden)= 0.13007E+00
  rms(prec ) = 0.13416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  1.0362  0.4480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28669.14328486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.50456994
  PAW double counting   =    189293.06766001  -190167.70587049
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7825.32756222
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59380821 eV

  energy without entropy =    -2067.59380820  energy(sigma->0) =    -2067.59380821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1372
    SETDIJ:  cpu time      1.7521: real time      1.7529
    EDDIAG:  cpu time      2.2886: real time      2.2908
  RMM-DIIS:  cpu time      9.1080: real time      9.1167
    ORTHCH:  cpu time      0.6096: real time      0.6096
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3414: real time      0.3415
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2258: real time     15.2510

 eigenvalue-minimisations  :  3956
 total energy-change (2. order) : 0.2727838E-02  (-0.3505603E-02)
 number of electron    1296.0000028 magnetization     144.0000008
 augmentation part      230.4815002 magnetization     101.6606177

 Broyden mixing:
  rms(total) = 0.81585E-01    rms(broyden)= 0.81567E-01
  rms(prec ) = 0.83154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  1.2742  0.6710  0.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28661.94644114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.61345535
  PAW double counting   =    189283.05356576  -190157.24596856
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7833.07637118
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59108037 eV

  energy without entropy =    -2067.59108036  energy(sigma->0) =    -2067.59108037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1316: real time      1.1409
    SETDIJ:  cpu time      1.7513: real time      1.7519
    EDDIAG:  cpu time      2.3184: real time      2.3199
  RMM-DIIS:  cpu time      8.7259: real time      8.7329
    ORTHCH:  cpu time      0.6100: real time      0.6108
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3459: real time      0.3459
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8854: real time     14.9047

 eigenvalue-minimisations  :  3743
 total energy-change (2. order) : 0.6064627E-03  (-0.6108089E-03)
 number of electron    1296.0000028 magnetization     144.0000007
 augmentation part      230.4528430 magnetization     101.6750245

 Broyden mixing:
  rms(total) = 0.31582E-01    rms(broyden)= 0.31563E-01
  rms(prec ) = 0.32932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8400
  1.2211  1.2211  0.5886  0.3293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28662.93475251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.62553958
  PAW double counting   =    189298.56724083  -190173.10483735
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7831.75434385
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59047391 eV

  energy without entropy =    -2067.59047390  energy(sigma->0) =    -2067.59047390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1300: real time      1.1394
    SETDIJ:  cpu time      1.7570: real time      1.7575
    EDDIAG:  cpu time      2.3632: real time      2.3653
  RMM-DIIS:  cpu time      8.4817: real time      8.4884
    ORTHCH:  cpu time      0.6090: real time      0.6097
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3445: real time      0.3445
    MIXING:  cpu time      0.0019: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6880: real time     14.7073

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.4305834E-03  (-0.2584440E-03)
 number of electron    1296.0000028 magnetization     144.0000007
 augmentation part      230.4245659 magnetization     101.6879560

 Broyden mixing:
  rms(total) = 0.26819E-01    rms(broyden)= 0.26800E-01
  rms(prec ) = 0.27356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  1.2712  1.2712  0.6380  0.4527  0.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28666.26091349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90197572
  PAW double counting   =    189324.10406423  -190199.11558664
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7828.23026255
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59004333 eV

  energy without entropy =    -2067.59004331  energy(sigma->0) =    -2067.59004332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1231: real time      1.1362
    SETDIJ:  cpu time      1.7556: real time      1.7564
    EDDIAG:  cpu time      2.3075: real time      2.3094
  RMM-DIIS:  cpu time      8.5495: real time      8.5571
    ORTHCH:  cpu time      0.6116: real time      0.6117
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3549: real time      0.3555
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.7049: real time     14.7289

 eigenvalue-minimisations  :  3538
 total energy-change (2. order) :-0.1742844E-03  (-0.1118264E-03)
 number of electron    1296.0000029 magnetization     144.0000006
 augmentation part      230.4363571 magnetization     101.6915335

 Broyden mixing:
  rms(total) = 0.17755E-01    rms(broyden)= 0.17727E-01
  rms(prec ) = 0.18035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9111
  1.6783  1.6783  0.7904  0.6177  0.3140  0.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28666.44942159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90791517
  PAW double counting   =    189330.69258815  -190205.71986442
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7828.03211432
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59021761 eV

  energy without entropy =    -2067.59021760  energy(sigma->0) =    -2067.59021760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1266: real time      1.1374
    SETDIJ:  cpu time      1.7518: real time      1.7526
    EDDIAG:  cpu time      2.3419: real time      2.3437
  RMM-DIIS:  cpu time      7.6534: real time      7.6597
    ORTHCH:  cpu time      0.6255: real time      0.6256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3440: real time      0.3447
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     13.8462: real time     13.8665

 eigenvalue-minimisations  :  3037
 total energy-change (2. order) :-0.1369641E-03  (-0.4532437E-04)
 number of electron    1296.0000029 magnetization     144.0000006
 augmentation part      230.4181939 magnetization     101.6985228

 Broyden mixing:
  rms(total) = 0.79183E-02    rms(broyden)= 0.78606E-02
  rms(prec ) = 0.80905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9839
  2.2735  1.3219  1.3219  0.6990  0.6063  0.3536  0.3115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28666.34018412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.85423211
  PAW double counting   =    189334.27945083  -190209.44985403
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7827.94467877
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59035457 eV

  energy without entropy =    -2067.59035456  energy(sigma->0) =    -2067.59035457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1368
    SETDIJ:  cpu time      1.7503: real time      1.7511
    EDDIAG:  cpu time      2.3287: real time      2.3299
  RMM-DIIS:  cpu time      6.5647: real time      6.5696
    ORTHCH:  cpu time      0.6159: real time      0.6165
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     12.3822: real time     12.4048

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.3598824E-04  (-0.1961324E-04)
 number of electron    1296.0000029 magnetization     144.0000006
 augmentation part      230.4181939 magnetization     101.6985228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3291.16747631
  Ewald energy   TEWEN  =    -60669.45883147
  -Hartree energ DENC   =    -28664.98500685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.77921383
  PAW double counting   =    189321.94317523  -190197.05758025
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7829.28087193
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59039056 eV

  energy without entropy =    -2067.59039055  energy(sigma->0) =    -2067.59039056


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.5931       2 -54.5935       3 -54.5947       4 -54.5957       5 -54.5947
       6 -54.5981       7 -54.5942       8 -54.5932       9 -54.5961      10 -54.5937
      11 -54.5929      12 -54.5962      13 -54.5963      14 -54.5944      15 -54.5980
      16 -54.5933      17 -54.5936      18 -54.5945      19 -54.5929      20 -54.5934
      21 -54.5945      22 -54.5958      23 -54.5947      24 -54.5984      25 -54.5943
      26 -54.5931      27 -54.5958      28 -54.5941      29 -54.5930      30 -54.5963
      31 -54.5960      32 -54.5946      33 -54.5981      34 -54.5932      35 -54.5934
      36 -54.5945      37 -76.9374      38 -76.7990      39 -76.9389      40 -76.7961
      41 -77.2458      42 -77.2565      43 -76.8088      44 -76.7862      45 -76.9445
      46 -76.8136      47 -76.9432      48 -76.7951      49 -77.2459      50 -77.2642
      51 -76.7974      52 -76.7998      53 -76.9484      54 -76.8100      55 -76.9340
      56 -76.8064      57 -77.2552      58 -77.2623      59 -76.7960      60 -76.7824
      61 -76.9468      62 -76.7962      63 -76.9385      64 -76.8001      65 -77.2648
      66 -77.2633      67 -76.7742      68 -76.7720      69 -76.9392      70 -76.7985
      71 -76.9435      72 -76.7949      73 -77.2631      74 -77.2677      75 -76.7782
      76 -76.7755      77 -76.9429      78 -76.7992      79 -76.9456      80 -76.7988
      81 -77.2674      82 -77.2656      83 -76.7723      84 -76.7779      85 -76.9352
      86 -76.7962      87 -76.9448      88 -76.8090      89 -77.2620      90 -77.2458
      91 -76.7995      92 -76.7954      93 -76.9383      94 -76.8048      95 -76.9472
      96 -76.8016      97 -77.2581      98 -77.2540      99 -76.7807     100 -76.8105
     101 -76.9425     102 -76.7953     103 -76.9394     104 -76.8127     105 -77.2641
     106 -77.2467     107 -76.7861     108 -76.7972     109 -76.9371     110 -76.7991
     111 -76.9388     112 -76.7962     113 -77.2468     114 -77.2562     115 -76.8084
     116 -76.7858     117 -76.9450     118 -76.8144     119 -76.9427     120 -76.7958
     121 -77.2459     122 -77.2643     123 -76.7976     124 -76.7997     125 -76.9490
     126 -76.8100     127 -76.9338     128 -76.8066     129 -77.2548     130 -77.2625
     131 -76.7960     132 -76.7814     133 -76.9476     134 -76.7968     135 -76.9380
     136 -76.8002     137 -77.2654     138 -77.2639     139 -76.7741     140 -76.7714
     141 -76.9381     142 -76.7986     143 -76.9423     144 -76.7962     145 -77.2623
     146 -77.2675     147 -76.7782     148 -76.7751     149 -76.9430     150 -76.8001
     151 -76.9454     152 -76.7986     153 -77.2671     154 -77.2665     155 -76.7719
     156 -76.7771     157 -76.9345     158 -76.7959     159 -76.9439     160 -76.8094
     161 -77.2617     162 -77.2451     163 -76.7986     164 -76.7954     165 -76.9389
     166 -76.8053     167 -76.9483     168 -76.8000     169 -77.2586     170 -77.2537
     171 -76.7808     172 -76.8097     173 -76.9427     174 -76.7950     175 -76.9379
     176 -76.8127     177 -77.2645     178 -77.2463     179 -76.7862     180 -76.7967
     181 -89.8582     182 -89.8606     183 -89.8581     184 -89.8554     185 -89.8431
     186 -89.8630     187 -89.8541     188 -89.8567     189 -89.8571     190 -89.8531
     191 -89.8527     192 -89.8547     193 -89.8637     194 -89.8573     195 -89.8606
     196 -89.8448     197 -89.8544     198 -89.8589     199 -89.8590     200 -89.8602
     201 -89.8584     202 -89.8554     203 -89.8438     204 -89.8635     205 -89.8546
     206 -89.8571     207 -89.8579     208 -89.8542     209 -89.8539     210 -89.8545
     211 -89.8637     212 -89.8570     213 -89.8609     214 -89.8440     215 -89.8547
     216 -89.8588



 E-fermi :   1.2134     XC(G=0): -10.3682     alpha+bet : -9.4075

 Fermi energy:         1.2133946294

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6248      1.00000
      2     -19.4876      1.00000
      3     -19.4729      1.00000
      4     -19.4536      1.00000
      5     -19.4434      1.00000
      6     -19.3771      1.00000
      7     -19.3770      1.00000
      8     -19.3414      1.00000
      9     -19.3299      1.00000
     10     -19.3281      1.00000
     11     -19.3178      1.00000
     12     -19.3176      1.00000
     13     -19.3172      1.00000
     14     -19.3091      1.00000
     15     -19.3089      1.00000
     16     -19.2960      1.00000
     17     -19.2959      1.00000
     18     -19.2563      1.00000
     19     -19.2561      1.00000
     20     -19.2399      1.00000
     21     -19.2397      1.00000
     22     -19.2301      1.00000
     23     -19.2298      1.00000
     24     -19.1957      1.00000
     25     -19.1955      1.00000
     26     -19.1871      1.00000
     27     -19.1867      1.00000
     28     -19.1685      1.00000
     29     -19.1595      1.00000
     30     -19.1562      1.00000
     31     -19.1549      1.00000
     32     -19.1503      1.00000
     33     -19.1441      1.00000
     34     -19.1409      1.00000
     35     -19.1341      1.00000
     36     -19.0955      1.00000
     37     -18.3379      1.00000
     38     -18.3284      1.00000
     39     -18.3113      1.00000
     40     -18.3060      1.00000
     41     -18.3055      1.00000
     42     -18.2975      1.00000
     43     -18.2525      1.00000
     44     -18.2282      1.00000
     45     -18.2280      1.00000
     46     -18.2225      1.00000
     47     -18.2223      1.00000
     48     -18.2178      1.00000
     49     -18.2174      1.00000
     50     -18.2124      1.00000
     51     -18.2118      1.00000
     52     -18.1977      1.00000
     53     -18.1974      1.00000
     54     -18.1972      1.00000
     55     -18.1911      1.00000
     56     -18.1907      1.00000
     57     -18.1905      1.00000
     58     -18.1496      1.00000
     59     -18.1494      1.00000
     60     -18.1267      1.00000
     61     -18.1264      1.00000
     62     -18.1219      1.00000
     63     -18.1194      1.00000
     64     -18.1068      1.00000
     65     -18.1065      1.00000
     66     -18.1001      1.00000
     67     -18.0997      1.00000
     68     -18.0430      1.00000
     69     -18.0353      1.00000
     70     -18.0294      1.00000
     71     -18.0291      1.00000
     72     -18.0146      1.00000
     73     -18.0132      1.00000
     74     -17.9954      1.00000
     75     -17.9772      1.00000
     76     -17.9770      1.00000
     77     -17.9707      1.00000
     78     -17.9706      1.00000
     79     -17.9434      1.00000
     80     -17.9395      1.00000
     81     -17.9381      1.00000
     82     -17.9333      1.00000
     83     -17.9259      1.00000
     84     -17.9142      1.00000
     85     -17.9134      1.00000
     86     -17.9133      1.00000
     87     -17.9123      1.00000
     88     -17.9074      1.00000
     89     -17.9057      1.00000
     90     -17.8905      1.00000
     91     -17.8904      1.00000
     92     -17.8900      1.00000
     93     -17.8895      1.00000
     94     -17.8893      1.00000
     95     -17.8888      1.00000
     96     -17.8886      1.00000
     97     -17.8826      1.00000
     98     -17.8822      1.00000
     99     -17.8821      1.00000
    100     -17.8778      1.00000
    101     -17.8776      1.00000
    102     -17.8731      1.00000
    103     -17.8729      1.00000
    104     -17.8630      1.00000
    105     -17.8625      1.00000
    106     -17.8602      1.00000
    107     -17.8599      1.00000
    108     -17.8585      1.00000
    109     -17.8556      1.00000
    110     -17.8554      1.00000
    111     -17.8551      1.00000
    112     -17.8550      1.00000
    113     -17.8520      1.00000
    114     -17.8392      1.00000
    115     -17.8349      1.00000
    116     -17.8318      1.00000
    117     -17.8311      1.00000
    118     -17.8301      1.00000
    119     -17.8132      1.00000
    120     -17.8131      1.00000
    121     -17.8067      1.00000
    122     -17.8031      1.00000
    123     -17.8004      1.00000
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    125     -17.7982      1.00000
    126     -17.7979      1.00000
    127     -17.7978      1.00000
    128     -17.7967      1.00000
    129     -17.7930      1.00000
    130     -17.7920      1.00000
    131     -17.7893      1.00000
    132     -17.7850      1.00000
    133     -17.7842      1.00000
    134     -17.7711      1.00000
    135     -17.7709      1.00000
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    138     -17.7604      1.00000
    139     -17.7603      1.00000
    140     -17.7542      1.00000
    141     -17.7489      1.00000
    142     -17.7489      1.00000
    143     -17.7452      1.00000
    144     -17.7157      1.00000
    145      -6.7385      1.00000
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    181      -5.5687      1.00000
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    183      -5.5672      1.00000
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    185      -5.4830      1.00000
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    191      -5.4666      1.00000
    192      -5.4663      1.00000
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    200      -5.3728      1.00000
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    203      -5.3703      1.00000
    204      -5.3625      1.00000
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    206      -5.3348      1.00000
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    209      -5.3315      1.00000
    210      -5.3308      1.00000
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    896      12.3854      0.00000
 Fermi energy:         1.2133946294

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4099      1.00000
      2     -19.2708      1.00000
      3     -19.2552      1.00000
      4     -19.2369      1.00000
      5     -19.2273      1.00000
      6     -19.1565      1.00000
      7     -19.1563      1.00000
      8     -19.1222      1.00000
      9     -19.1117      1.00000
     10     -19.1080      1.00000
     11     -19.1003      1.00000
     12     -19.1000      1.00000
     13     -19.0978      1.00000
     14     -19.0832      1.00000
     15     -19.0831      1.00000
     16     -19.0696      1.00000
     17     -19.0694      1.00000
     18     -19.0362      1.00000
     19     -19.0360      1.00000
     20     -19.0178      1.00000
     21     -19.0176      1.00000
     22     -19.0070      1.00000
     23     -19.0067      1.00000
     24     -18.9708      1.00000
     25     -18.9706      1.00000
     26     -18.9604      1.00000
     27     -18.9600      1.00000
     28     -18.9445      1.00000
     29     -18.9343      1.00000
     30     -18.9204      1.00000
     31     -18.9149      1.00000
     32     -18.9100      1.00000
     33     -18.9089      1.00000
     34     -18.9060      1.00000
     35     -18.8995      1.00000
     36     -18.8629      1.00000
     37     -18.1868      1.00000
     38     -18.1786      1.00000
     39     -18.1311      1.00000
     40     -18.1273      1.00000
     41     -18.1255      1.00000
     42     -18.1189      1.00000
     43     -18.0635      1.00000
     44     -18.0407      1.00000
     45     -18.0406      1.00000
     46     -18.0321      1.00000
     47     -18.0319      1.00000
     48     -18.0168      1.00000
     49     -18.0167      1.00000
     50     -18.0103      1.00000
     51     -18.0101      1.00000
     52     -18.0084      1.00000
     53     -18.0084      1.00000
     54     -18.0012      1.00000
     55     -18.0006      1.00000
     56     -17.9880      1.00000
     57     -17.9801      1.00000
     58     -17.9289      1.00000
     59     -17.9288      1.00000
     60     -17.9177      1.00000
     61     -17.9175      1.00000
     62     -17.9124      1.00000
     63     -17.9121      1.00000
     64     -17.9120      1.00000
     65     -17.9093      1.00000
     66     -17.8933      1.00000
     67     -17.8930      1.00000
     68     -17.8481      1.00000
     69     -17.8403      1.00000
     70     -17.8182      1.00000
     71     -17.8154      1.00000
     72     -17.8073      1.00000
     73     -17.7518      1.00000
     74     -17.7517      1.00000
     75     -17.6909      1.00000
     76     -17.6908      1.00000
     77     -17.6847      1.00000
     78     -17.6844      1.00000
     79     -17.6590      1.00000
     80     -17.6545      1.00000
     81     -17.6514      1.00000
     82     -17.6509      1.00000
     83     -17.6432      1.00000
     84     -17.6369      1.00000
     85     -17.6347      1.00000
     86     -17.6296      1.00000
     87     -17.6290      1.00000
     88     -17.6206      1.00000
     89     -17.6204      1.00000
     90     -17.6114      1.00000
     91     -17.6113      1.00000
     92     -17.5920      1.00000
     93     -17.5919      1.00000
     94     -17.5872      1.00000
     95     -17.5869      1.00000
     96     -17.5868      1.00000
     97     -17.5856      1.00000
     98     -17.5856      1.00000
     99     -17.5853      1.00000
    100     -17.5847      1.00000
    101     -17.5806      1.00000
    102     -17.5804      1.00000
    103     -17.5776      1.00000
    104     -17.5668      1.00000
    105     -17.5666      1.00000
    106     -17.5632      1.00000
    107     -17.5623      1.00000
    108     -17.5618      1.00000
    109     -17.5596      1.00000
    110     -17.5567      1.00000
    111     -17.5554      1.00000
    112     -17.5484      1.00000
    113     -17.5356      1.00000
    114     -17.5309      1.00000
    115     -17.5272      1.00000
    116     -17.5252      1.00000
    117     -17.5237      1.00000
    118     -17.5197      1.00000
    119     -17.5104      1.00000
    120     -17.5102      1.00000
    121     -17.5005      1.00000
    122     -17.4961      1.00000
    123     -17.4916      1.00000
    124     -17.4901      1.00000
    125     -17.4893      1.00000
    126     -17.4892      1.00000
    127     -17.4852      1.00000
    128     -17.4849      1.00000
    129     -17.4843      1.00000
    130     -17.4840      1.00000
    131     -17.4831      1.00000
    132     -17.4807      1.00000
    133     -17.4798      1.00000
    134     -17.4579      1.00000
    135     -17.4576      1.00000
    136     -17.4530      1.00000
    137     -17.4528      1.00000
    138     -17.4420      1.00000
    139     -17.4418      1.00000
    140     -17.4329      1.00000
    141     -17.4327      1.00000
    142     -17.4326      1.00000
    143     -17.4226      1.00000
    144     -17.3905      1.00000
    145      -6.2167      1.00000
    146      -6.2080      1.00000
    147      -6.1739      1.00000
    148      -6.0918      1.00000
    149      -6.0850      1.00000
    150      -6.0798      1.00000
    151      -6.0795      1.00000
    152      -6.0659      1.00000
    153      -6.0636      1.00000
    154      -6.0593      1.00000
    155      -6.0557      1.00000
    156      -6.0384      1.00000
    157      -6.0381      1.00000
    158      -6.0105      1.00000
    159      -6.0052      1.00000
    160      -6.0021      1.00000
    161      -5.9972      1.00000
    162      -5.9946      1.00000
    163      -5.9925      1.00000
    164      -5.9841      1.00000
    165      -5.9723      1.00000
    166      -5.9722      1.00000
    167      -5.9545      1.00000
    168      -5.9543      1.00000
    169      -5.9498      1.00000
    170      -5.9496      1.00000
    171      -5.9440      1.00000
    172      -5.9439      1.00000
    173      -5.9372      1.00000
    174      -5.9370      1.00000
    175      -5.9303      1.00000
    176      -5.9196      1.00000
    177      -5.8628      1.00000
    178      -5.8628      1.00000
    179      -5.8551      1.00000
    180      -5.8550      1.00000
    181      -4.7909      1.00000
    182      -4.7204      1.00000
    183      -4.7111      1.00000
    184      -4.6209      1.00000
    185      -4.6208      1.00000
    186      -4.6006      1.00000
    187      -4.5970      1.00000
    188      -4.5950      1.00000
    189      -4.5902      1.00000
    190      -4.5902      1.00000
    191      -4.5900      1.00000
    192      -4.5808      1.00000
    193      -4.5805      1.00000
    194      -4.5705      1.00000
    195      -4.5703      1.00000
    196      -4.5699      1.00000
    197      -4.5696      1.00000
    198      -4.5288      1.00000
    199      -4.5213      1.00000
    200      -4.5026      1.00000
    201      -4.5025      1.00000
    202      -4.5018      1.00000
    203      -4.4977      1.00000
    204      -4.4952      1.00000
    205      -4.4924      1.00000
    206      -4.4922      1.00000
    207      -4.4907      1.00000
    208      -4.4761      1.00000
    209      -4.4759      1.00000
    210      -4.4708      1.00000
    211      -4.4706      1.00000
    212      -4.4283      1.00000
    213      -4.4241      1.00000
    214      -4.4238      1.00000
    215      -4.4238      1.00000
    216      -4.4162      1.00000
    217      -4.3284      1.00000
    218      -4.3275      1.00000
    219      -4.3004      1.00000
    220      -4.3000      1.00000
    221      -4.2958      1.00000
    222      -4.2955      1.00000
    223      -4.2754      1.00000
    224      -4.2732      1.00000
    225      -4.2728      1.00000
    226      -4.2717      1.00000
    227      -4.2299      1.00000
    228      -4.2295      1.00000
    229      -4.2145      1.00000
    230      -4.2113      1.00000
    231      -4.2087      1.00000
    232      -4.2072      1.00000
    233      -4.2071      1.00000
    234      -4.2052      1.00000
    235      -4.2043      1.00000
    236      -4.2042      1.00000
    237      -4.2039      1.00000
    238      -4.2012      1.00000
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    840      11.6261      0.00000
    841      11.6703      0.00000
    842      11.6705      0.00000
    843      11.6786      0.00000
    844      11.6788      0.00000
    845      11.7036      0.00000
    846      11.7098      0.00000
    847      11.7106      0.00000
    848      11.7188      0.00000
    849      11.7333      0.00000
    850      11.7366      0.00000
    851      11.7972      0.00000
    852      11.8156      0.00000
    853      11.8160      0.00000
    854      11.8161      0.00000
    855      11.8295      0.00000
    856      11.8351      0.00000
    857      11.8633      0.00000
    858      11.8638      0.00000
    859      11.8686      0.00000
    860      11.8687      0.00000
    861      11.9006      0.00000
    862      11.9006      0.00000
    863      11.9046      0.00000
    864      11.9091      0.00000
    865      11.9129      0.00000
    866      11.9137      0.00000
    867      11.9181      0.00000
    868      11.9184      0.00000
    869      11.9935      0.00000
    870      12.0017      0.00000
    871      12.0110      0.00000
    872      12.0860      0.00000
    873      12.0878      0.00000
    874      12.0914      0.00000
    875      12.0968      0.00000
    876      12.1903      0.00000
    877      12.2005      0.00000
    878      12.2913      0.00000
    879      12.3154      0.00000
    880      12.3198      0.00000
    881      12.3277      0.00000
    882      12.3280      0.00000
    883      12.3323      0.00000
    884      12.3325      0.00000
    885      12.4814      0.00000
    886      12.4815      0.00000
    887      12.6208      0.00000
    888      12.6394      0.00000
    889      12.6399      0.00000
    890      12.6691      0.00000
    891      12.6748      0.00000
    892      12.7142      0.00000
    893      12.7204      0.00000
    894      12.7276      0.00000
    895      12.7354      0.00000
    896      12.7544      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.560  -0.071  -0.090  -0.052  -0.124 -10.954  -0.069  -0.087
 -0.071 -10.845   0.081  -0.139  -0.015  -0.069 -11.230   0.078
 -0.090   0.081 -10.462   0.053   0.115  -0.087   0.078 -10.859
 -0.052  -0.139   0.053 -10.675   0.059  -0.051  -0.136   0.051
 -0.124  -0.015   0.115   0.059 -10.639  -0.120  -0.015   0.111
-10.954  -0.069  -0.087  -0.051  -0.120 -11.311  -0.066  -0.083
 -0.069 -11.230   0.078  -0.136  -0.015  -0.066 -11.577   0.076
 -0.087   0.078 -10.859   0.051   0.111  -0.083   0.076 -11.219
 -0.051  -0.136   0.051 -11.066   0.057  -0.049  -0.132   0.050
 -0.120  -0.015   0.111   0.057 -11.031  -0.116  -0.015   0.108
 -0.002   0.003   0.003   0.007   0.003  -0.002   0.003   0.003
 -0.003   0.006   0.006   0.013   0.006  -0.005   0.006   0.005
  0.024  -0.022   0.009   0.010   0.038   0.024  -0.022   0.009
  0.010   0.017   0.051  -0.006  -0.003   0.009   0.017   0.051
  0.039   0.010  -0.012  -0.029  -0.008   0.039   0.009  -0.013
  0.027  -0.030   0.013   0.014   0.050   0.027  -0.030   0.013
  0.014   0.021   0.064  -0.008  -0.004   0.013   0.021   0.064
  0.049   0.014  -0.013  -0.038  -0.012   0.050   0.013  -0.013
 pseudopotential strength for first ion, spin component:           2
 -7.632   0.060   0.257   0.128   0.071  -8.131   0.058   0.248
  0.060  -7.459  -0.062  -0.017   0.004   0.058  -7.962  -0.060
  0.257  -0.062  -7.784  -0.010  -0.172   0.248  -0.060  -8.278
  0.128  -0.017  -0.010  -7.509  -0.104   0.124  -0.016  -0.009
  0.071   0.004  -0.172  -0.104  -7.545   0.068   0.004  -0.167
 -8.131   0.058   0.248   0.124   0.068  -8.587   0.057   0.240
  0.058  -7.962  -0.060  -0.016   0.004   0.057  -8.423  -0.059
  0.248  -0.060  -8.278  -0.009  -0.167   0.240  -0.059  -8.729
  0.124  -0.016  -0.009  -8.011  -0.101   0.121  -0.015  -0.009
  0.068   0.004  -0.167  -0.101  -8.046   0.066   0.004  -0.161
  0.065  -0.018   0.008   0.015  -0.047   0.065  -0.018   0.008
  0.126  -0.035   0.016   0.029  -0.093   0.126  -0.035   0.016
 -0.009   0.031  -0.014  -0.008  -0.045  -0.007   0.029  -0.013
 -0.008  -0.006  -0.038   0.029   0.003  -0.008  -0.005  -0.034
 -0.027  -0.008   0.006   0.036   0.027  -0.024  -0.008   0.005
 -0.016   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.050   0.037   0.003  -0.009  -0.006  -0.045
 -0.035  -0.010   0.011   0.047   0.033  -0.031  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.451   0.113   2.485  -1.528   1.906  -8.933   0.033  -1.684   1.883  -1.399  -0.629   0.107  -0.672  -0.205  -1.029   0.100
  0.113  10.791   0.106  -0.196  -2.504   0.032  -8.554  -0.317   0.243   2.535   0.014  -0.020   0.802  -0.401  -0.081  -0.114
  2.485   0.106   9.241  -1.893  -1.828  -1.682  -0.316  -8.250   1.587   1.209   0.068  -0.048  -0.089  -1.285  -0.087   0.019
 -1.528  -0.196  -1.893  10.168   0.548   1.882   0.240   1.585  -8.085  -0.780  -0.381   0.036   0.018   0.449   0.772  -0.005
  1.906  -2.504  -1.828   0.548  10.932  -1.400   2.533   1.215  -0.778  -9.144   0.541  -0.040  -1.102   0.201   0.201   0.165
 -8.933   0.032  -1.682   1.882  -1.400   8.666  -0.176   0.972  -2.236   0.985   0.662  -0.125   0.694   0.184   1.141  -0.102
  0.033  -8.554  -0.316   0.240   2.533  -0.176   7.629   0.519  -0.300  -2.592  -0.009   0.016  -0.840   0.432   0.085   0.131
 -1.684  -0.317  -8.250   1.585   1.215   0.972   0.519   8.446  -1.360  -0.649  -0.081   0.047   0.111   1.405  -0.009  -0.023
  1.883   0.243   1.587  -8.085  -0.778  -2.236  -0.300  -1.360   7.290   1.024   0.417  -0.059  -0.009  -0.474  -0.839   0.001
 -1.399   2.535   1.209  -0.780  -9.144   0.985  -2.592  -0.649   1.024   8.623  -0.624   0.072   1.162  -0.179  -0.274  -0.188
 -0.629   0.014   0.068  -0.381   0.541   0.662  -0.009  -0.081   0.417  -0.624   3.305  -0.619   0.112   0.021  -0.024  -0.021
  0.107  -0.020  -0.048   0.036  -0.040  -0.125   0.016   0.047  -0.059   0.072  -0.619   0.144  -0.025  -0.000   0.004   0.005
 -0.672   0.802  -0.089   0.018  -1.102   0.694  -0.840   0.111  -0.009   1.162   0.112  -0.025   0.607  -0.005   0.059  -0.101
 -0.205  -0.401  -1.285   0.449   0.201   0.184   0.432   1.405  -0.474  -0.179   0.021  -0.000  -0.005   0.512   0.057   0.000
 -1.029  -0.081  -0.087   0.772   0.201   1.141   0.085  -0.009  -0.839  -0.274  -0.024   0.004   0.059   0.057   0.449  -0.009
  0.100  -0.114   0.019  -0.005   0.165  -0.102   0.131  -0.023   0.001  -0.188  -0.021   0.005  -0.101   0.000  -0.009   0.020
  0.008   0.062   0.211  -0.051  -0.017  -0.010  -0.071  -0.243   0.062   0.017  -0.002   0.000   0.000  -0.087  -0.009   0.000
  0.176  -0.002  -0.022  -0.120  -0.036  -0.204  -0.002   0.027   0.141   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.079   0.377   3.068  -0.102   2.291  -4.614  -0.267  -2.380   0.168  -1.834   0.013  -0.028  -0.279  -0.202  -0.186   0.026
  0.377   9.023  -0.416  -0.032  -1.314  -0.270  -6.090   0.297   0.047   1.110  -0.038  -0.011   0.285  -0.124  -0.098  -0.010
  3.068  -0.416   5.330  -1.858  -2.218  -2.382   0.289  -3.271   1.529   1.691  -0.056  -0.019  -0.044  -0.324  -0.207   0.007
 -0.102  -0.032  -1.858   8.206  -0.004   0.177   0.045   1.524  -5.440  -0.082  -0.065  -0.032   0.003   0.251   0.212  -0.006
  2.291  -1.314  -2.218  -0.004   8.080  -1.842   1.108   1.699  -0.077  -5.398   0.069   0.065  -0.402   0.155  -0.030   0.022
 -4.614  -0.270  -2.382   0.177  -1.842   2.861   0.198   1.878  -0.154   1.457  -0.023   0.023   0.198   0.154   0.107  -0.017
 -0.267  -6.090   0.289   0.045   1.108   0.198   4.004  -0.224  -0.050  -0.895   0.031   0.009  -0.202   0.083   0.071   0.008
 -2.380   0.297  -3.271   1.524   1.699   1.878  -0.224   1.809  -1.222  -1.332   0.042   0.012   0.028   0.207   0.180  -0.007
  0.168   0.047   1.529  -5.440  -0.077  -0.154  -0.050  -1.222   3.513   0.077   0.034   0.023  -0.004  -0.181  -0.142   0.004
 -1.834   1.110   1.691  -0.082  -5.398   1.457  -0.895  -1.332   0.077   3.490  -0.031  -0.048   0.285  -0.120   0.036  -0.017
  0.013  -0.038  -0.056  -0.065   0.069  -0.023   0.031   0.042   0.034  -0.031  -0.107   0.062  -0.013   0.001  -0.001   0.003
 -0.028  -0.011  -0.019  -0.032   0.065   0.023   0.009   0.012   0.023  -0.048   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.279   0.285  -0.044   0.003  -0.402   0.198  -0.202   0.028  -0.004   0.285  -0.013   0.002   0.047  -0.002   0.004  -0.003
 -0.202  -0.124  -0.324   0.251   0.155   0.154   0.083   0.207  -0.181  -0.120   0.001   0.002  -0.002   0.037   0.020  -0.001
 -0.186  -0.098  -0.207   0.212  -0.030   0.107   0.071   0.180  -0.142   0.036  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.007  -0.006   0.022  -0.017   0.008  -0.007   0.004  -0.017   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.004   0.011  -0.006  -0.009  -0.007  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.002   0.000   0.002  -0.003   0.017   0.002  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.001   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.790   6.019   7.312
    2        0.500   0.783   6.012   7.295
    3        0.503   0.792   6.021   7.316
    4        0.500   0.784   6.014   7.298
    5        0.503   0.791   6.020   7.313
    6        0.500   0.784   6.013   7.296
    7        0.500   0.783   6.012   7.295
    8        0.499   0.783   6.012   7.294
    9        0.500   0.783   6.012   7.295
   10        0.500   0.783   6.012   7.294
   11        0.499   0.783   6.012   7.294
   12        0.500   0.783   6.012   7.295
   13        0.500   0.784   6.013   7.298
   14        0.503   0.790   6.019   7.313
   15        0.500   0.783   6.012   7.295
   16        0.503   0.791   6.020   7.314
   17        0.500   0.783   6.012   7.295
   18        0.503   0.792   6.021   7.315
   19        0.503   0.790   6.019   7.312
   20        0.500   0.783   6.012   7.295
   21        0.504   0.792   6.021   7.317
   22        0.500   0.784   6.014   7.298
   23        0.503   0.791   6.020   7.314
   24        0.500   0.784   6.013   7.296
   25        0.500   0.783   6.012   7.295
   26        0.499   0.782   6.011   7.293
   27        0.500   0.783   6.012   7.295
   28        0.500   0.783   6.012   7.294
   29        0.500   0.783   6.012   7.294
   30        0.499   0.783   6.012   7.294
   31        0.500   0.784   6.013   7.298
   32        0.503   0.791   6.020   7.313
   33        0.500   0.783   6.012   7.295
   34        0.503   0.791   6.020   7.313
   35        0.500   0.783   6.012   7.295
   36        0.503   0.791   6.020   7.315
   37        1.598   3.540   0.000   5.139
   38        1.598   3.539   0.000   5.137
   39        1.598   3.540   0.000   5.139
   40        1.598   3.538   0.000   5.136
   41        1.599   3.548   0.000   5.147
   42        1.599   3.550   0.000   5.149
   43        1.597   3.561   0.000   5.158
   44        1.597   3.557   0.000   5.154
   45        1.598   3.541   0.000   5.140
   46        1.598   3.541   0.000   5.139
   47        1.598   3.542   0.000   5.140
   48        1.598   3.538   0.000   5.136
   49        1.599   3.549   0.000   5.148
   50        1.599   3.551   0.000   5.150
   51        1.597   3.559   0.000   5.156
   52        1.597   3.559   0.000   5.156
   53        1.598   3.544   0.000   5.142
   54        1.598   3.539   0.000   5.137
   55        1.598   3.539   0.000   5.138
   56        1.598   3.541   0.000   5.139
   57        1.599   3.551   0.000   5.150
   58        1.599   3.551   0.000   5.150
   59        1.597   3.559   0.000   5.156
   60        1.596   3.557   0.000   5.154
   61        1.598   3.540   0.000   5.138
   62        1.598   3.539   0.000   5.136
   63        1.598   3.539   0.000   5.137
   64        1.598   3.540   0.000   5.138
   65        1.599   3.549   0.000   5.148
   66        1.599   3.549   0.000   5.148
   67        1.596   3.558   0.000   5.155
   68        1.596   3.557   0.000   5.154
   69        1.598   3.539   0.000   5.137
   70        1.598   3.540   0.000   5.137
   71        1.598   3.540   0.000   5.139
   72        1.598   3.538   0.000   5.136
   73        1.599   3.549   0.000   5.148
   74        1.599   3.551   0.000   5.151
   75        1.596   3.558   0.000   5.155
   76        1.596   3.558   0.000   5.155
   77        1.598   3.540   0.000   5.139
   78        1.598   3.540   0.000   5.138
   79        1.598   3.540   0.000   5.138
   80        1.598   3.540   0.000   5.137
   81        1.599   3.552   0.000   5.151
   82        1.599   3.549   0.000   5.148
   83        1.596   3.557   0.000   5.154
   84        1.596   3.558   0.000   5.154
   85        1.598   3.539   0.000   5.138
   86        1.598   3.538   0.000   5.136
   87        1.598   3.541   0.000   5.140
   88        1.598   3.539   0.000   5.137
   89        1.599   3.551   0.000   5.150
   90        1.599   3.549   0.000   5.148
   91        1.597   3.560   0.000   5.156
   92        1.597   3.559   0.000   5.156
   93        1.598   3.540   0.000   5.139
   94        1.598   3.541   0.000   5.139
   95        1.598   3.543   0.000   5.142
   96        1.598   3.539   0.000   5.137
   97        1.599   3.550   0.000   5.149
   98        1.599   3.551   0.000   5.150
   99        1.596   3.557   0.000   5.154
  100        1.597   3.561   0.000   5.158
  101        1.598   3.542   0.000   5.140
  102        1.598   3.538   0.000   5.136
  103        1.598   3.541   0.000   5.139
  104        1.598   3.541   0.000   5.139
  105        1.599   3.551   0.000   5.150
  106        1.599   3.549   0.000   5.147
  107        1.597   3.558   0.000   5.154
  108        1.597   3.559   0.000   5.156
  109        1.598   3.540   0.000   5.139
  110        1.598   3.539   0.000   5.137
  111        1.598   3.540   0.000   5.139
  112        1.598   3.538   0.000   5.136
  113        1.599   3.548   0.000   5.147
  114        1.599   3.550   0.000   5.149
  115        1.597   3.561   0.000   5.158
  116        1.597   3.557   0.000   5.154
  117        1.598   3.541   0.000   5.140
  118        1.598   3.541   0.000   5.139
  119        1.598   3.542   0.000   5.140
  120        1.598   3.538   0.000   5.136
  121        1.599   3.549   0.000   5.148
  122        1.599   3.551   0.000   5.150
  123        1.597   3.559   0.000   5.156
  124        1.597   3.560   0.000   5.156
  125        1.598   3.544   0.000   5.142
  126        1.598   3.539   0.000   5.137
  127        1.598   3.539   0.000   5.138
  128        1.598   3.541   0.000   5.139
  129        1.599   3.551   0.000   5.150
  130        1.599   3.551   0.000   5.150
  131        1.597   3.559   0.000   5.156
  132        1.596   3.557   0.000   5.154
  133        1.598   3.540   0.000   5.138
  134        1.598   3.539   0.000   5.136
  135        1.598   3.539   0.000   5.137
  136        1.598   3.540   0.000   5.138
  137        1.599   3.549   0.000   5.148
  138        1.599   3.549   0.000   5.148
  139        1.596   3.558   0.000   5.154
  140        1.596   3.557   0.000   5.154
  141        1.598   3.539   0.000   5.137
  142        1.598   3.540   0.000   5.137
  143        1.598   3.540   0.000   5.138
  144        1.598   3.539   0.000   5.136
  145        1.599   3.549   0.000   5.148
  146        1.599   3.552   0.000   5.151
  147        1.596   3.558   0.000   5.154
  148        1.596   3.558   0.000   5.154
  149        1.598   3.540   0.000   5.138
  150        1.598   3.540   0.000   5.138
  151        1.598   3.540   0.000   5.138
  152        1.598   3.540   0.000   5.137
  153        1.599   3.552   0.000   5.151
  154        1.599   3.549   0.000   5.149
  155        1.596   3.557   0.000   5.154
  156        1.596   3.558   0.000   5.154
  157        1.598   3.539   0.000   5.138
  158        1.598   3.538   0.000   5.136
  159        1.598   3.541   0.000   5.140
  160        1.598   3.539   0.000   5.137
  161        1.599   3.551   0.000   5.150
  162        1.599   3.549   0.000   5.148
  163        1.597   3.559   0.000   5.156
  164        1.597   3.559   0.000   5.156
  165        1.598   3.540   0.000   5.139
  166        1.598   3.541   0.000   5.139
  167        1.598   3.544   0.000   5.142
  168        1.598   3.539   0.000   5.137
  169        1.599   3.550   0.000   5.149
  170        1.599   3.551   0.000   5.150
  171        1.596   3.557   0.000   5.154
  172        1.597   3.561   0.000   5.158
  173        1.598   3.541   0.000   5.140
  174        1.598   3.538   0.000   5.136
  175        1.598   3.540   0.000   5.139
  176        1.598   3.541   0.000   5.139
  177        1.599   3.551   0.000   5.150
  178        1.599   3.549   0.000   5.147
  179        1.597   3.558   0.000   5.154
  180        1.597   3.559   0.000   5.156
  181        0.659   1.019   0.000   1.678
  182        0.659   1.017   0.000   1.676
  183        0.659   1.019   0.000   1.678
  184        0.659   1.020   0.000   1.680
  185        0.660   1.024   0.000   1.684
  186        0.658   1.017   0.000   1.675
  187        0.659   1.019   0.000   1.678
  188        0.658   1.017   0.000   1.675
  189        0.659   1.017   0.000   1.676
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.677
  192        0.659   1.019   0.000   1.677
  193        0.658   1.016   0.000   1.675
  194        0.659   1.019   0.000   1.678
  195        0.659   1.017   0.000   1.676
  196        0.660   1.023   0.000   1.684
  197        0.659   1.020   0.000   1.680
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.017   0.000   1.676
  201        0.659   1.019   0.000   1.678
  202        0.659   1.020   0.000   1.680
  203        0.660   1.024   0.000   1.684
  204        0.658   1.017   0.000   1.675
  205        0.659   1.019   0.000   1.678
  206        0.658   1.017   0.000   1.675
  207        0.658   1.017   0.000   1.675
  208        0.659   1.018   0.000   1.677
  209        0.659   1.018   0.000   1.677
  210        0.659   1.019   0.000   1.678
  211        0.658   1.016   0.000   1.675
  212        0.659   1.019   0.000   1.678
  213        0.659   1.017   0.000   1.676
  214        0.660   1.024   0.000   1.684
  215        0.659   1.020   0.000   1.680
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.856 575.762 216.5361064.153



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.071   3.247   3.338
    2        0.020   0.070   3.259   3.349
    3        0.020   0.071   3.246   3.337
    4        0.020   0.070   3.255   3.345
    5        0.020   0.071   3.249   3.339
    6        0.020   0.070   3.259   3.350
    7        0.020   0.070   3.262   3.352
    8        0.020   0.070   3.264   3.355
    9        0.020   0.070   3.262   3.352
   10        0.020   0.070   3.262   3.352
   11        0.020   0.070   3.264   3.354
   12        0.020   0.070   3.262   3.352
   13        0.020   0.070   3.255   3.345
   14        0.020   0.071   3.249   3.339
   15        0.020   0.070   3.260   3.350
   16        0.020   0.071   3.246   3.336
   17        0.020   0.070   3.260   3.350
   18        0.020   0.071   3.247   3.337
   19        0.020   0.071   3.247   3.337
   20        0.020   0.070   3.259   3.349
   21        0.020   0.071   3.246   3.336
   22        0.020   0.070   3.255   3.345
   23        0.020   0.071   3.248   3.339
   24        0.020   0.070   3.260   3.350
   25        0.020   0.070   3.261   3.352
   26        0.020   0.070   3.264   3.355
   27        0.020   0.070   3.262   3.352
   28        0.020   0.070   3.262   3.352
   29        0.020   0.070   3.264   3.354
   30        0.020   0.070   3.262   3.352
   31        0.020   0.070   3.255   3.345
   32        0.020   0.071   3.249   3.339
   33        0.020   0.070   3.260   3.351
   34        0.020   0.071   3.246   3.337
   35        0.020   0.070   3.260   3.350
   36        0.020   0.071   3.247   3.338
   37        0.006   0.117   0.000   0.123
   38        0.007   0.115   0.000   0.122
   39        0.006   0.117   0.000   0.123
   40        0.007   0.112   0.000   0.118
   41        0.008   0.036   0.000   0.045
   42        0.009   0.037   0.000   0.046
   43        0.011   0.124   0.000   0.136
   44        0.011   0.125   0.000   0.137
   45        0.006   0.117   0.000   0.123
   46        0.007   0.115   0.000   0.122
   47        0.006   0.117   0.000   0.123
   48        0.006   0.113   0.000   0.120
   49        0.008   0.037   0.000   0.046
   50        0.009   0.038   0.000   0.046
   51        0.011   0.125   0.000   0.136
   52        0.011   0.125   0.000   0.136
   53        0.006   0.117   0.000   0.123
   54        0.007   0.114   0.000   0.121
   55        0.006   0.117   0.000   0.123
   56        0.007   0.112   0.000   0.119
   57        0.008   0.037   0.000   0.046
   58        0.009   0.038   0.000   0.046
   59        0.011   0.125   0.000   0.137
   60        0.011   0.125   0.000   0.137
   61        0.006   0.114   0.000   0.121
   62        0.007   0.112   0.000   0.119
   63        0.006   0.114   0.000   0.121
   64        0.007   0.112   0.000   0.119
   65        0.008   0.034   0.000   0.043
   66        0.008   0.035   0.000   0.043
   67        0.011   0.125   0.000   0.136
   68        0.011   0.125   0.000   0.136
   69        0.006   0.114   0.000   0.121
   70        0.007   0.113   0.000   0.119
   71        0.006   0.114   0.000   0.120
   72        0.007   0.112   0.000   0.119
   73        0.008   0.035   0.000   0.043
   74        0.008   0.036   0.000   0.044
   75        0.011   0.125   0.000   0.136
   76        0.011   0.125   0.000   0.136
   77        0.006   0.114   0.000   0.120
   78        0.007   0.112   0.000   0.119
   79        0.006   0.114   0.000   0.121
   80        0.007   0.113   0.000   0.119
   81        0.008   0.036   0.000   0.044
   82        0.008   0.034   0.000   0.043
   83        0.011   0.125   0.000   0.136
   84        0.011   0.125   0.000   0.136
   85        0.006   0.117   0.000   0.123
   86        0.007   0.113   0.000   0.120
   87        0.006   0.117   0.000   0.123
   88        0.007   0.114   0.000   0.121
   89        0.009   0.037   0.000   0.046
   90        0.008   0.037   0.000   0.046
   91        0.011   0.125   0.000   0.136
   92        0.011   0.125   0.000   0.137
   93        0.006   0.116   0.000   0.123
   94        0.007   0.112   0.000   0.119
   95        0.006   0.117   0.000   0.123
   96        0.007   0.115   0.000   0.122
   97        0.009   0.038   0.000   0.046
   98        0.008   0.037   0.000   0.046
   99        0.011   0.125   0.000   0.137
  100        0.011   0.125   0.000   0.136
  101        0.006   0.117   0.000   0.123
  102        0.007   0.112   0.000   0.118
  103        0.006   0.117   0.000   0.123
  104        0.007   0.115   0.000   0.122
  105        0.009   0.038   0.000   0.046
  106        0.008   0.036   0.000   0.045
  107        0.011   0.125   0.000   0.137
  108        0.011   0.125   0.000   0.136
  109        0.006   0.117   0.000   0.123
  110        0.007   0.115   0.000   0.122
  111        0.006   0.116   0.000   0.123
  112        0.007   0.112   0.000   0.118
  113        0.008   0.036   0.000   0.045
  114        0.009   0.037   0.000   0.046
  115        0.011   0.124   0.000   0.136
  116        0.011   0.125   0.000   0.137
  117        0.006   0.117   0.000   0.123
  118        0.007   0.115   0.000   0.122
  119        0.006   0.117   0.000   0.123
  120        0.006   0.113   0.000   0.120
  121        0.008   0.037   0.000   0.046
  122        0.009   0.038   0.000   0.046
  123        0.011   0.125   0.000   0.136
  124        0.011   0.125   0.000   0.136
  125        0.006   0.117   0.000   0.123
  126        0.007   0.114   0.000   0.121
  127        0.006   0.117   0.000   0.123
  128        0.007   0.112   0.000   0.119
  129        0.008   0.037   0.000   0.046
  130        0.009   0.038   0.000   0.046
  131        0.011   0.125   0.000   0.137
  132        0.011   0.125   0.000   0.137
  133        0.006   0.114   0.000   0.121
  134        0.007   0.112   0.000   0.119
  135        0.006   0.114   0.000   0.121
  136        0.007   0.112   0.000   0.119
  137        0.008   0.034   0.000   0.043
  138        0.008   0.035   0.000   0.043
  139        0.011   0.125   0.000   0.136
  140        0.011   0.125   0.000   0.136
  141        0.006   0.114   0.000   0.121
  142        0.007   0.113   0.000   0.119
  143        0.006   0.114   0.000   0.120
  144        0.007   0.112   0.000   0.119
  145        0.008   0.035   0.000   0.043
  146        0.008   0.036   0.000   0.044
  147        0.011   0.125   0.000   0.136
  148        0.011   0.125   0.000   0.136
  149        0.006   0.114   0.000   0.120
  150        0.007   0.112   0.000   0.119
  151        0.006   0.114   0.000   0.121
  152        0.007   0.113   0.000   0.119
  153        0.008   0.036   0.000   0.044
  154        0.008   0.035   0.000   0.043
  155        0.011   0.125   0.000   0.136
  156        0.011   0.124   0.000   0.136
  157        0.006   0.117   0.000   0.123
  158        0.007   0.113   0.000   0.120
  159        0.006   0.117   0.000   0.123
  160        0.007   0.114   0.000   0.121
  161        0.009   0.037   0.000   0.046
  162        0.008   0.037   0.000   0.046
  163        0.011   0.125   0.000   0.136
  164        0.011   0.125   0.000   0.137
  165        0.006   0.116   0.000   0.123
  166        0.007   0.112   0.000   0.119
  167        0.006   0.117   0.000   0.123
  168        0.007   0.115   0.000   0.122
  169        0.009   0.038   0.000   0.046
  170        0.008   0.037   0.000   0.046
  171        0.011   0.125   0.000   0.137
  172        0.011   0.125   0.000   0.136
  173        0.006   0.117   0.000   0.123
  174        0.007   0.112   0.000   0.118
  175        0.006   0.117   0.000   0.123
  176        0.007   0.115   0.000   0.122
  177        0.009   0.038   0.000   0.046
  178        0.008   0.036   0.000   0.045
  179        0.011   0.125   0.000   0.137
  180        0.011   0.125   0.000   0.136
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.036
  189        0.011   0.026   0.000   0.036
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.036
  207        0.011   0.026   0.000   0.036
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.291  17.503 117.215 137.009

    CHARGE:  cpu time      0.1106: real time      0.1106
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0226: real time      1.0234
    STRESS:  cpu time      7.4094: real time      7.4144
    FORCOR:  cpu time      1.1229: real time      1.1238
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3291.16748  3291.16748  3291.16748
  Ewald  -22989.28882-18096.09547-19584.96874     0.06284     0.00429  1031.57001
  Hartree  8252.60196 10430.83928  9982.29821    -0.04776    -0.06663   523.70361
  E(xc)   -6628.04051 -6631.61258 -6631.13718    -0.00111    -0.00040     4.54547
  Local   -4266.41106-11294.70929 -9344.98332     0.00506     0.08652 -1638.41031
  n-local -2832.67410 -2786.88899 -2793.35079     0.00878    -0.00286   -10.72882
  augment  2444.20909  2421.99375  2420.48458    -0.00299    -0.00694     6.78017
  Kinetic 22735.86593 22670.05370 22669.92367    -0.00655    -0.02049    81.44761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42996     4.74788     9.43391     0.01826    -0.00651    -1.09227
  in kB       4.47989     2.86273     5.68817     0.01101    -0.00393    -0.65858
  external pressure =        4.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2657.23
      direct lattice vectors                 reciprocal lattice vectors
    11.449379055  0.000014902  0.360768440     0.087420174 -0.000000074 -0.002513283
     0.000015743 15.944337812  0.000077436    -0.000000072  0.062718189 -0.000000307
     0.418855941  0.000071882 14.569174829    -0.002164738 -0.000000332  0.068700302

  length of vectors
    11.455061528 15.944337812 14.575194527     0.087456295  0.062718189  0.068734399


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.166E+02 0.337E+02 0.111E+02   0.152E+02 -.336E+02 -.110E+02   0.164E+01 -.268E+00 -.515E-01   0.217E-03 0.265E-02 0.198E-02
   -.178E+02 -.329E+02 0.121E+02   0.162E+02 0.328E+02 -.120E+02   0.169E+01 0.303E+00 -.904E-01   -.247E-03 -.834E-03 0.102E-02
   -.158E+02 0.332E+02 0.121E+02   0.143E+02 -.331E+02 -.120E+02   0.163E+01 -.252E+00 -.578E-01   -.234E-04 0.274E-02 0.145E-02
   -.178E+02 -.325E+02 0.115E+02   0.163E+02 0.324E+02 -.114E+02   0.168E+01 0.306E+00 -.823E-01   0.107E-03 -.119E-02 0.111E-02
   -.169E+02 0.340E+02 0.115E+02   0.154E+02 -.339E+02 -.114E+02   0.167E+01 -.275E+00 -.709E-01   -.237E-03 0.277E-02 0.122E-02
   -.165E+02 -.326E+02 0.123E+02   0.149E+02 0.324E+02 -.122E+02   0.166E+01 0.297E+00 -.843E-01   0.941E-04 -.138E-02 0.114E-02
   -.160E+02 0.377E+02 0.119E+02   0.146E+02 -.377E+02 -.118E+02   0.160E+01 -.286E+00 -.406E-01   -.738E-05 0.125E-02 0.112E-02
   -.156E+02 -.372E+02 0.114E+02   0.141E+02 0.371E+02 -.114E+02   0.160E+01 0.278E+00 -.330E-01   -.151E-03 -.155E-02 0.603E-03
   -.153E+02 0.376E+02 0.118E+02   0.138E+02 -.375E+02 -.117E+02   0.159E+01 -.288E+00 -.364E-01   -.769E-04 0.150E-02 0.129E-02
   -.161E+02 -.376E+02 0.118E+02   0.147E+02 0.376E+02 -.118E+02   0.160E+01 0.286E+00 -.392E-01   -.647E-05 -.122E-02 0.108E-02
   -.155E+02 0.374E+02 0.114E+02   0.140E+02 -.373E+02 -.114E+02   0.160E+01 -.280E+00 -.333E-01   -.954E-04 0.157E-02 0.629E-03
   -.154E+02 -.375E+02 0.117E+02   0.139E+02 0.375E+02 -.117E+02   0.159E+01 0.291E+00 -.374E-01   -.864E-04 -.147E-02 0.122E-02
   -.177E+02 0.325E+02 0.115E+02   0.162E+02 -.324E+02 -.114E+02   0.167E+01 -.304E+00 -.794E-01   0.143E-03 0.119E-02 0.109E-02
   -.168E+02 -.341E+02 0.114E+02   0.153E+02 0.340E+02 -.114E+02   0.167E+01 0.275E+00 -.701E-01   -.234E-03 -.272E-02 0.126E-02
   -.164E+02 0.326E+02 0.124E+02   0.149E+02 -.325E+02 -.123E+02   0.165E+01 -.299E+00 -.835E-01   0.643E-04 0.136E-02 0.119E-02
   -.166E+02 -.338E+02 0.111E+02   0.151E+02 0.337E+02 -.110E+02   0.164E+01 0.265E+00 -.482E-01   0.172E-03 -.266E-02 0.195E-02
   -.177E+02 0.329E+02 0.121E+02   0.162E+02 -.328E+02 -.120E+02   0.168E+01 -.303E+00 -.870E-01   -.358E-03 0.817E-03 0.912E-03
   -.158E+02 -.334E+02 0.120E+02   0.143E+02 0.332E+02 -.119E+02   0.163E+01 0.252E+00 -.571E-01   0.445E-05 -.276E-02 0.135E-02
   -.166E+02 0.337E+02 0.111E+02   0.151E+02 -.336E+02 -.110E+02   0.164E+01 -.268E+00 -.498E-01   0.235E-03 0.261E-02 0.197E-02
   -.178E+02 -.328E+02 0.121E+02   0.162E+02 0.327E+02 -.120E+02   0.169E+01 0.303E+00 -.903E-01   -.320E-03 -.826E-03 0.970E-03
   -.158E+02 0.332E+02 0.121E+02   0.143E+02 -.330E+02 -.120E+02   0.163E+01 -.251E+00 -.574E-01   0.204E-04 0.274E-02 0.141E-02
   -.178E+02 -.325E+02 0.115E+02   0.163E+02 0.324E+02 -.114E+02   0.168E+01 0.305E+00 -.812E-01   0.107E-03 -.117E-02 0.114E-02
   -.170E+02 0.340E+02 0.115E+02   0.154E+02 -.339E+02 -.114E+02   0.167E+01 -.276E+00 -.719E-01   -.275E-03 0.274E-02 0.117E-02
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 -----------------------------------------------------------------------------------------------
   -.366E+01 0.335E-02 0.767E+02   0.611E-12 0.490E-12 -.153E-11   0.431E+01 -.484E-02 -.787E+02   -.954E-01 -.266E-03 0.583E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55010      3.53527      2.20643         0.084757     -0.158824      0.038592
      4.48874      1.77942      4.72616         0.046208      0.165397     -0.042907
      1.68961      3.53141      7.06549         0.034176     -0.104194      0.012007
      4.62612      1.77851      9.58067         0.063370      0.183916      0.023151
      1.83163      3.53363     11.92045         0.042359     -0.129826     -0.031246
      4.76751      1.78148     14.43923         0.002900      0.134418      0.007752
      1.55884      8.85735      2.20762         0.017427     -0.180678     -0.016266
      4.49159      7.08819      4.72783         0.013599      0.149924     -0.001469
      1.69856      8.85728      7.06418         0.004953     -0.184847      0.036428
      4.63046      7.08708      9.58233         0.024108      0.185255     -0.011285
      1.83854      8.85629     11.92204         0.015348     -0.154756      0.003918
      4.77052      7.08714     14.43896         0.003523      0.183932      0.035870
      1.55431     14.16572      2.20605         0.063283     -0.178060      0.020593
      4.48430     12.41076      4.72602         0.041627      0.128845     -0.028063
      1.69566     14.16307      7.06481        -0.000589     -0.136527      0.003814
      4.62186     12.40930      9.58138         0.086226      0.154778      0.039002
      1.83576     14.16514     11.92073         0.046612     -0.167993     -0.039091
      4.76134     12.41294     14.44026         0.035303      0.106537      0.008445
      7.27478      3.53515      2.38681         0.084229     -0.156480      0.040055
     10.21344      1.77949      4.90653         0.047605      0.161115     -0.041798
      7.41433      3.53136      7.24593         0.034773     -0.101437      0.010849
     10.35087      1.77865      9.76096         0.062989      0.180155      0.025102
      7.55633      3.53369     12.10081         0.041851     -0.131675     -0.033037
     10.49232      1.78155     14.61962        -0.001778      0.133386      0.006768
      7.28361      8.85734      2.38807         0.015170     -0.180367     -0.018622
     10.21639      7.08828      4.90803         0.013182      0.148292      0.001780
      7.42329      8.85728      7.24441         0.004362     -0.184207      0.041169
     10.35536      7.08716      9.76274         0.019608      0.180737     -0.010117
      7.56338      8.85626     12.10238         0.010959     -0.154051      0.004449
     10.49529      7.08714     14.61934        -0.000405      0.184197      0.037368
      7.27903     14.16566      2.38642         0.062824     -0.176155      0.021491
     10.20898     12.41067      4.90651         0.041312      0.128862     -0.032305
      7.42029     14.16300      7.24525         0.001587     -0.133593      0.001973
     10.34667     12.40919      9.76162         0.084287      0.159227      0.040550
      7.56038     14.16520     12.10111         0.048891     -0.168619     -0.039679
     10.48609     12.41300     14.62059         0.034547      0.103407      0.010524
      1.47016      3.74665      3.97605        -0.074282     -0.052911     -0.010886
      1.59186      1.79595      1.78386         0.033415      0.063182      0.061423
      4.25765      1.57477      1.64157        -0.059835      0.066594     -0.072632
      4.53226      3.52073      4.29952         0.017170     -0.118732      0.071860
     11.43417      0.59155      4.49381         0.001708     -0.198052      0.061339
      2.77174      4.71714      1.79491         0.038859      0.189246      0.025158
      0.10473      4.17990      1.37029        -0.017886      0.057002      0.041159
      3.03384      1.13883      3.89287         0.025099     -0.052138     -0.044441
      1.60585      3.74249      8.83373        -0.059720     -0.061284     -0.004131
      1.73393      1.79603      6.63970        -0.016746      0.026857      0.032050
      4.39582      1.57218      6.49606        -0.023546      0.071206     -0.065968
      4.66711      3.52113      9.16059         0.020453     -0.120405      0.062482
     11.57122      0.59100      9.35007         0.018407     -0.205406      0.051909
      2.90766      4.71512      6.65466         0.061930      0.189753      0.009561
      0.24131      4.17874      6.23073        -0.002364      0.050789     -0.034034
      3.17465      1.14004      8.74546        -0.000028     -0.051823      0.011326
      1.74541      3.74652     13.68754         0.019159     -0.083088     -0.019671
      1.87366      1.79667     11.49379         0.032297      0.035379      0.062180
      4.53947      1.57343     11.35292        -0.086036      0.054463     -0.060374
      4.81326      3.52125     14.01571        -0.072020     -0.133407      0.021303
     11.71039      0.59198     14.21132         0.031783     -0.145994      0.013613
      3.04909      4.71767     11.50515         0.056911      0.162477      0.025551
      0.38192      4.18009     11.08727        -0.002602      0.053536     -0.017404
      3.31244      1.13831     13.60506         0.040155     -0.032073     -0.035719
      1.47544      9.07923      3.97643        -0.060691     -0.083647     -0.051242
      1.60709      7.11687      1.78080         0.039597      0.077344      0.082078
      4.26773      6.86662      1.64035        -0.081300      0.083422     -0.069446
      4.54184      8.82721      4.29909         0.000081     -0.079709      0.064884
     11.44083      5.90713      4.49287         0.020658     -0.134848      0.043005
      2.78266     10.03880      1.79195         0.019745      0.143840      0.043486
      0.10395      9.50480      1.37441         0.044039      0.036794      0.007305
      3.03659      6.43897      3.89459         0.045737     -0.032555     -0.025069
      1.61465      9.07789      8.83463        -0.080325     -0.082429     -0.068340
      1.74633      7.11710      6.63890         0.009306      0.077437      0.058653
      4.40461      6.86360      6.49693        -0.045471      0.093492     -0.076962
      4.67882      8.82773      9.15542         0.042151     -0.077473      0.084496
     11.57912      5.90551      9.34710         0.020008     -0.144866      0.045377
      2.92264     10.03807      6.65210         0.033620      0.088911      0.006183
      0.24546      9.50684      6.22986         0.041015      0.033114     -0.005278
      3.17578      6.43988      8.74924         0.040327     -0.038879      0.006452
      1.75194      9.08131     13.69114        -0.051549     -0.093833     -0.076100
      1.88880      7.11718     11.49373         0.002628      0.078161      0.064620
      4.54735      6.86581     11.35145        -0.066573      0.080059     -0.052480
      4.81784      8.82735     14.01361         0.014280     -0.076248      0.061022
     11.71910      5.90608     14.20711         0.032807     -0.082355      0.004302
      3.06309     10.03706     11.50719         0.024203      0.137919      0.039402
      0.38375      9.50564     11.08893         0.042886      0.033690     -0.027908
      3.31722      6.43771     13.60473         0.042564     -0.034298     -0.006925
      1.46798     14.37099      3.97829        -0.085631     -0.056140     -0.061153
      1.59560     12.42337      1.78576         0.016722      0.118402      0.059738
      4.25885     12.20126      1.63923        -0.056045      0.062778     -0.005430
      4.52630     14.14786      4.29911         0.038614     -0.036442      0.064676
     11.42668     11.22676      4.49137         0.054628     -0.158338      0.024921
      2.77470     15.35346      1.79540         0.019484      0.204259      0.050403
      0.10285     14.80416      1.37053         0.000804      0.052014      0.017261
      3.03465     11.76397      3.89275         0.000681     -0.051716     -0.013720
      1.60491     14.36994      8.83649        -0.060249     -0.066865     -0.077618
      1.74120     12.42288      6.64110        -0.064940      0.137470      0.026214
      4.39852     12.19763      6.49332         0.012141      0.080635     -0.020978
      4.66389     14.14795      9.15867         0.031669     -0.050140      0.059320
     11.56801     11.22745      9.35013         0.043962     -0.192090      0.022262
      2.91421     15.35238      6.65626         0.027846      0.149775      0.016634
      0.24039     14.80636      6.23026         0.046209      0.030123     -0.038775
      3.17684     11.76465      8.74555        -0.027657     -0.061645      0.029988
      1.74307     14.37228     13.69090        -0.024735     -0.069640     -0.072444
      1.87949     12.42364     11.49386         0.017980      0.123776      0.071703
      4.54202     12.19716     11.35042        -0.074878      0.052714      0.000005
      4.80585     14.14840     14.01401        -0.015269     -0.028730      0.034224
     11.70416     11.22921     14.20932         0.058069     -0.183365      0.009964
      3.05670     15.35296     11.50836         0.002202      0.189357      0.057115
      0.38103     14.80611     11.08725         0.024370      0.051960     -0.039557
      3.31291     11.76562     13.60553         0.000046     -0.050489     -0.035442
      7.19484      3.74663      4.15646        -0.076008     -0.051967     -0.011106
      7.31650      1.79589      1.96418         0.033772      0.062960      0.061881
      9.98234      1.57476      1.82201        -0.058772      0.067527     -0.074222
     10.25696      3.52079      4.47994         0.016167     -0.120018      0.071059
      5.70938      0.59156      4.31352         0.004015     -0.195243      0.059043
      8.49645      4.71704      1.97522         0.037648      0.191670      0.026395
      5.82938      4.17987      1.55069        -0.017091      0.057174      0.036629
      8.75845      1.13880      4.07324         0.026358     -0.050958     -0.041951
      7.33061      3.74244      9.01399        -0.062760     -0.060052      0.001075
      7.45865      1.79625      6.82011        -0.016168      0.020553      0.031491
     10.12053      1.57213      6.67652        -0.024024      0.071439     -0.068841
     10.39194      3.52109      9.34087         0.018127     -0.117699      0.061395
      5.84652      0.59095      9.16964         0.017789     -0.207136      0.052189
      8.63235      4.71499      6.83507         0.063224      0.193789      0.010018
      5.96611      4.17865      6.41118        -0.005108      0.052566     -0.037537
      8.89938      1.14009      8.92579        -0.000341     -0.051688      0.013203
      7.47019      3.74648     13.86783         0.018786     -0.082785     -0.017909
      7.59815      1.79671     11.67407         0.036389      0.033825      0.063461
     10.26428      1.57356     11.53333        -0.088424      0.054210     -0.061406
     10.53799      3.52135     14.19620        -0.074897     -0.135571      0.020469
      5.98580      0.59205     14.03096         0.030757     -0.147314      0.013813
      8.77373      4.71771     11.68550         0.057050      0.162533      0.024772
      6.10653      4.18015     11.26774        -0.001673      0.053253     -0.018192
      9.03702      1.13827     13.78546         0.043240     -0.030495     -0.037317
      7.20012      9.07919      4.15678        -0.059685     -0.083633     -0.049285
      7.33172      7.11700      1.96119         0.039385      0.074566      0.081458
      9.99240      6.86658      1.82091        -0.081716      0.083886     -0.073006
     10.26656      8.82728      4.47944         0.000449     -0.079248      0.065259
      5.71613      5.90728      4.31244         0.021351     -0.139179      0.044835
      8.50730     10.03873      1.97232         0.021299      0.144255      0.043083
      5.82865      9.50476      1.55488         0.043863      0.037368      0.003895
      8.76117      6.43890      4.07510         0.046406     -0.032244     -0.029499
      7.33947      9.07781      9.01499        -0.087173     -0.079034     -0.067589
      7.47088      7.11716      6.81922         0.013900      0.073164      0.059980
     10.12957      6.86369      6.67736        -0.053191      0.091422     -0.077818
     10.40367      8.82763      9.33594         0.036740     -0.077710      0.081276
      5.85439      5.90549      9.16670         0.019402     -0.145539      0.046239
      8.64726     10.03815      6.83259         0.034682      0.088149      0.004066
      5.97012      9.50684      6.41029         0.040619      0.033456     -0.009513
      8.90046      6.43991      8.92972         0.042168     -0.038531      0.004761
      7.47667      9.08131     13.87145        -0.054477     -0.092402     -0.074192
      7.61351      7.11736     11.67410         0.002809      0.073894      0.064103
     10.27202      6.86574     11.53194        -0.064213      0.081508     -0.055551
     10.54263      8.82742     14.19402         0.011193     -0.079747      0.059588
      5.99442      5.90613     14.02662         0.032692     -0.085501      0.005488
      8.78772     10.03702     11.68750         0.026369      0.138011      0.038011
      6.10840      9.50557     11.26937         0.043536      0.034842     -0.030573
      9.04179      6.43765     13.78507         0.045378     -0.032951     -0.005077
      7.19265     14.37104      4.15871        -0.089759     -0.054277     -0.060926
      7.32028     12.42326      1.96611         0.016629      0.119193      0.060204
      9.98351     12.20121      1.81973        -0.055589      0.063170     -0.009436
     10.25106     14.14770      4.47947         0.038006     -0.036027      0.064124
      5.70198     11.22682      4.31099         0.055142     -0.162924      0.025790
      8.49941     15.35352      1.97578         0.018415      0.203253      0.050982
      5.82745     14.80420      1.55092         0.002547      0.051176      0.016891
      8.75938     11.76396      4.07312        -0.000108     -0.052278     -0.012776
      7.32949     14.36997      9.01685        -0.056956     -0.068295     -0.078393
      7.46597     12.42288      6.82156        -0.069021      0.139181      0.023613
     10.12311     12.19758      6.67360         0.015962      0.081991     -0.018880
     10.38848     14.14825      9.33893         0.033764     -0.057484      0.061845
      5.84317     11.22769      9.16970         0.046432     -0.194896      0.022682
      8.63890     15.35239      6.83658         0.025527      0.147830      0.017459
      5.96506     14.80637      6.41067         0.045800      0.030443     -0.036257
      8.90136     11.76455      8.92583        -0.022810     -0.059525      0.033752
      7.46786     14.37224     13.87122        -0.027423     -0.068495     -0.070073
      7.60414     12.42375     11.67426         0.019540      0.120931      0.071919
     10.26680     12.19719     11.53100        -0.077406      0.051523     -0.006315
     10.53060     14.14846     14.19440        -0.017693     -0.030091      0.034155
      5.97947     11.22933     14.02895         0.059233     -0.187942      0.010517
      8.78140     15.35294     11.68871         0.002241      0.192237      0.057580
      6.10577     14.80610     11.26756         0.022819      0.052533     -0.040113
      9.03758     11.76563     13.78587         0.000937     -0.050677     -0.034530
     11.55585      4.36610      4.99636        -0.021553     -0.100546     -0.053635
      2.89423      0.95233      2.29661        -0.067616      0.040376     -0.015797
     11.69344      4.36512      9.85328        -0.044316     -0.089608     -0.051057
      3.03347      0.95059      7.15136        -0.041900      0.057176     -0.019813
     11.83510      4.36657     14.70727        -0.028523     -0.075760     -0.034506
      3.17447      0.95206     12.00893        -0.025338      0.039550     -0.029723
     11.55531      9.68748      4.99514        -0.031796     -0.105096     -0.023730
      2.89781      6.25804      2.29852        -0.042519      0.096029     -0.038339
     11.69420      9.68657      9.85362        -0.041501     -0.098417     -0.035329
      3.03538      6.25627      7.15423        -0.052612      0.100419     -0.019414
     11.83171      9.68828     14.70935        -0.046937     -0.104382     -0.020815
      3.17776      6.25691     12.00912        -0.029853      0.111218     -0.022813
     11.55220     14.99207      4.99459        -0.031855     -0.029631     -0.023425
      2.89701     11.57922      2.29800        -0.045825      0.085276     -0.050289
     11.69055     14.99222      9.85187        -0.064498     -0.039681     -0.019064
      3.03862     11.57769      7.15250        -0.029758      0.078494     -0.038276
     11.82986     14.99405     14.70654        -0.039566     -0.066914     -0.020807
      3.17829     11.57819     12.01037        -0.025047      0.102378     -0.052665
      5.83109      4.36614      4.81601        -0.019673     -0.101009     -0.054249
      8.61894      0.95241      2.47703        -0.069198      0.037255     -0.017540
      5.96875      4.36506      9.67295        -0.044761     -0.088673     -0.053576
      8.75812      0.95053      7.33176        -0.040996      0.059181     -0.021247
      6.11050      4.36652     14.52673        -0.031862     -0.074897     -0.030454
      8.89918      0.95215     12.18921        -0.025955      0.039870     -0.029656
      5.83062      9.68733      4.81465        -0.033139     -0.098694     -0.019775
      8.62234      6.25805      2.47884        -0.039877      0.093242     -0.033119
      5.96949      9.68686      9.67326        -0.040535     -0.108632     -0.038642
      8.76006      6.25620      7.33465        -0.049379      0.104996     -0.022345
      6.10698      9.68830     14.52898        -0.046089     -0.105589     -0.021143
      8.90243      6.25694     12.18944        -0.030973      0.110831     -0.020263
      5.82739     14.99231      4.81437        -0.028756     -0.038698     -0.028640
      8.62167     11.57911      2.47840        -0.045088      0.087896     -0.051283
      5.96585     14.99211      9.67140        -0.065243     -0.035249     -0.015970
      8.76331     11.57780      7.33277        -0.030795      0.077307     -0.033928
      6.10518     14.99404     14.52612        -0.039290     -0.067180     -0.020656
      8.90291     11.57800     12.19071        -0.022681      0.111270     -0.052431
 -----------------------------------------------------------------------------------
    total drift:                                0.555380     -0.001753     -2.019579


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.59039056 eV

  energy  without entropy=    -2067.59039055  energy(sigma->0) =    -2067.59039056

 d Force = 0.9773126E-02[ 0.131E-02, 0.182E-01]  d Energy =-0.8630721E-02 0.184E-01
 d Force = 0.5217729E+02[ 0.521E+02, 0.522E+02]  d Ewald  = 0.1190610E+03-0.669E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8781: real time      2.8792


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0976
    FEWALD:  cpu time      0.0120: real time      0.0121
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23807.48 KBytes
  max/ min on nodes  :       5952.41       5951.50

    ORTHCH:  cpu time      0.8155: real time      0.8156
     LOOP+:  cpu time    145.3934: real time    145.6621


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1093: real time      1.1102
    SETDIJ:  cpu time      1.7505: real time      1.7511
     EDDAV:  cpu time     11.4410: real time     11.4492
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.3449: real time      0.3450
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6490: real time     14.6589

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.4053731E-01  (-0.1018399E+01)
 number of electron    1296.0000054 magnetization     144.0000006
 augmentation part      230.7199843 magnetization     101.8036246

 Broyden mixing:
  rms(total) = 0.20168E+00    rms(broyden)= 0.20149E+00
  rms(prec ) = 0.21373E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28673.65444869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5325.45690152
  PAW double counting   =    189311.84189119  -190186.96635648
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7904.15588990
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.63089188 eV

  energy without entropy =    -2067.63089186  energy(sigma->0) =    -2067.63089187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1417: real time      1.1564
    SETDIJ:  cpu time      1.7471: real time      1.7480
    EDDIAG:  cpu time      2.3220: real time      2.3235
  RMM-DIIS:  cpu time      8.4830: real time      8.4910
    ORTHCH:  cpu time      0.6285: real time      0.6285
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3482: real time      0.3489
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6725: real time     14.6984

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) : 0.3385076E-01  (-0.2510522E-01)
 number of electron    1296.0000054 magnetization     144.0000007
 augmentation part      230.5019001 magnetization     101.8565865

 Broyden mixing:
  rms(total) = 0.11720E+00    rms(broyden)= 0.11717E+00
  rms(prec ) = 0.12195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28711.08180434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.09264169
  PAW double counting   =    189545.47959920  -190421.15287628
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7868.78161187
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59704112 eV

  energy without entropy =    -2067.59704109  energy(sigma->0) =    -2067.59704110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1229: real time      1.1375
    SETDIJ:  cpu time      1.7555: real time      1.7563
    EDDIAG:  cpu time      2.3114: real time      2.3136
  RMM-DIIS:  cpu time      8.7056: real time      8.7136
    ORTHCH:  cpu time      0.6175: real time      0.6175
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3400: real time      0.3407
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8555: real time     14.8819

 eigenvalue-minimisations  :  3716
 total energy-change (2. order) :-0.4224549E-02  (-0.8268576E-02)
 number of electron    1296.0000054 magnetization     144.0000007
 augmentation part      230.5773379 magnetization     101.7895340

 Broyden mixing:
  rms(total) = 0.98652E-01    rms(broyden)= 0.98628E-01
  rms(prec ) = 0.10207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  1.0632  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28723.51324633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.97040611
  PAW double counting   =    189582.25265420  -190457.35136824
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7857.80672187
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60126567 eV

  energy without entropy =    -2067.60126564  energy(sigma->0) =    -2067.60126565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1371
    SETDIJ:  cpu time      1.7507: real time      1.7515
    EDDIAG:  cpu time      2.3239: real time      2.3250
  RMM-DIIS:  cpu time      9.1001: real time      9.1092
    ORTHCH:  cpu time      0.6125: real time      0.6136
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3393: real time      0.3393
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2493: real time     15.2781

 eigenvalue-minimisations  :  3942
 total energy-change (2. order) : 0.1036663E-02  (-0.2151535E-02)
 number of electron    1296.0000054 magnetization     144.0000008
 augmentation part      230.3851153 magnetization     101.8165423

 Broyden mixing:
  rms(total) = 0.66760E-01    rms(broyden)= 0.66743E-01
  rms(prec ) = 0.67910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  1.2757  0.6644  0.3175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28729.79122228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.87587958
  PAW double counting   =    189585.76888605  -190461.34005624
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7850.96072658
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60022900 eV

  energy without entropy =    -2067.60022898  energy(sigma->0) =    -2067.60022899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1231: real time      1.1375
    SETDIJ:  cpu time      1.7511: real time      1.7518
    EDDIAG:  cpu time      2.3069: real time      2.3083
  RMM-DIIS:  cpu time      8.6514: real time      8.6590
    ORTHCH:  cpu time      0.6936: real time      0.6945
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3411: real time      0.3411
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8696: real time     14.8949

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.8047628E-04  (-0.3844450E-03)
 number of electron    1296.0000054 magnetization     144.0000008
 augmentation part      230.4221913 magnetization     101.8020937

 Broyden mixing:
  rms(total) = 0.24011E-01    rms(broyden)= 0.23989E-01
  rms(prec ) = 0.25040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  1.2011  1.2011  0.5841  0.3355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28728.99081268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90914020
  PAW double counting   =    189568.66651202  -190443.92159392
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7852.11040461
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60014853 eV

  energy without entropy =    -2067.60014850  energy(sigma->0) =    -2067.60014851


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1381
    SETDIJ:  cpu time      1.7513: real time      1.7522
    EDDIAG:  cpu time      2.3030: real time      2.3048
  RMM-DIIS:  cpu time      8.4615: real time      8.4695
    ORTHCH:  cpu time      0.6388: real time      0.6389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3433: real time      0.3439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6239: real time     14.6500

 eigenvalue-minimisations  :  3591
 total energy-change (2. order) : 0.5166816E-03  (-0.1452269E-03)
 number of electron    1296.0000054 magnetization     144.0000008
 augmentation part      230.4358108 magnetization     101.7932044

 Broyden mixing:
  rms(total) = 0.18411E-01    rms(broyden)= 0.18385E-01
  rms(prec ) = 0.18768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  1.3422  1.3422  0.6471  0.4923  0.3320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28726.58446331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.68317065
  PAW double counting   =    189542.02628765  -190416.93422361
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7854.63741369
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59963185 eV

  energy without entropy =    -2067.59963182  energy(sigma->0) =    -2067.59963183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1231: real time      1.1388
    SETDIJ:  cpu time      1.8088: real time      1.8094
    EDDIAG:  cpu time      2.2976: real time      2.2994
  RMM-DIIS:  cpu time      8.0595: real time      8.0668
    ORTHCH:  cpu time      0.7178: real time      0.7190
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     14.0078: real time     14.0345

 eigenvalue-minimisations  :  3293
 total energy-change (2. order) : 0.6595052E-04  (-0.6143016E-04)
 number of electron    1296.0000054 magnetization     144.0000008
 augmentation part      230.4358108 magnetization     101.7932044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3283.57131118
  Ewald energy   TEWEN  =    -60575.02633526
  -Hartree energ DENC   =    -28726.21245875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.67434732
  PAW double counting   =    189530.90340959  -190405.72510823
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7855.08676628
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59956590 eV

  energy without entropy =    -2067.59956587  energy(sigma->0) =    -2067.59956588


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6149       2 -54.6176       3 -54.6144       4 -54.6188       5 -54.6150
       6 -54.6196       7 -54.6186       8 -54.6172       9 -54.6182      10 -54.6185
      11 -54.6171      12 -54.6185      13 -54.6193      14 -54.6151      15 -54.6199
      16 -54.6144      17 -54.6178      18 -54.6146      19 -54.6148      20 -54.6176
      21 -54.6141      22 -54.6189      23 -54.6152      24 -54.6198      25 -54.6187
      26 -54.6173      27 -54.6182      28 -54.6187      29 -54.6170      30 -54.6187
      31 -54.6192      32 -54.6149      33 -54.6199      34 -54.6147      35 -54.6177
      36 -54.6146      37 -76.9601      38 -76.8240      39 -76.9632      40 -76.8209
      41 -77.2658      42 -77.2750      43 -76.8249      44 -76.8060      45 -76.9660
      46 -76.8355      47 -76.9674      48 -76.8199      49 -77.2656      50 -77.2805
      51 -76.8142      52 -76.8174      53 -76.9696      54 -76.8326      55 -76.9598
      56 -76.8286      57 -77.2719      58 -77.2790      59 -76.8119      60 -76.8014
      61 -76.9727      62 -76.8231      63 -76.9642      64 -76.8262      65 -77.2831
      66 -77.2821      67 -76.7930      68 -76.7911      69 -76.9647      70 -76.8232
      71 -76.9694      72 -76.8220      73 -77.2818      74 -77.2840      75 -76.7963
      76 -76.7944      77 -76.9691      78 -76.8254      79 -76.9716      80 -76.8236
      81 -77.2839      82 -77.2837      83 -76.7913      84 -76.7960      85 -76.9610
      86 -76.8210      87 -76.9665      88 -76.8319      89 -77.2790      90 -77.2654
      91 -76.8170      92 -76.8114      93 -76.9629      94 -76.8272      95 -76.9686
      96 -76.8263      97 -77.2764      98 -77.2711      99 -76.8002     100 -76.8262
     101 -76.9669     102 -76.8200     103 -76.9619     104 -76.8349     105 -77.2806
     106 -77.2664     107 -76.8057     108 -76.8140     109 -76.9600     110 -76.8242
     111 -76.9631     112 -76.8209     113 -77.2667     114 -77.2750     115 -76.8246
     116 -76.8057     117 -76.9665     118 -76.8361     119 -76.9670     120 -76.8206
     121 -77.2655     122 -77.2807     123 -76.8145     124 -76.8173     125 -76.9702
     126 -76.8328     127 -76.9596     128 -76.8288     129 -77.2716     130 -77.2793
     131 -76.8119     132 -76.8006     133 -76.9733     134 -76.8238     135 -76.9637
     136 -76.8264     137 -77.2834     138 -77.2826     139 -76.7929     140 -76.7907
     141 -76.9638     142 -76.8233     143 -76.9685     144 -76.8232     145 -77.2811
     146 -77.2840     147 -76.7963     148 -76.7938     149 -76.9692     150 -76.8263
     151 -76.9715     152 -76.8235     153 -77.2836     154 -77.2846     155 -76.7908
     156 -76.7952     157 -76.9605     158 -76.8207     159 -76.9656     160 -76.8321
     161 -77.2788     162 -77.2650     163 -76.8163     164 -76.8114     165 -76.9633
     166 -76.8275     167 -76.9695     168 -76.8249     169 -77.2766     170 -77.2707
     171 -76.8001     172 -76.8256     173 -76.9671     174 -76.8199     175 -76.9606
     176 -76.8349     177 -77.2810     178 -77.2661     179 -76.8059     180 -76.8136
     181 -89.8697     182 -89.8716     183 -89.8692     184 -89.8665     185 -89.8561
     186 -89.8735     187 -89.8658     188 -89.8679     189 -89.8683     190 -89.8652
     191 -89.8650     192 -89.8664     193 -89.8742     194 -89.8686     195 -89.8713
     196 -89.8574     197 -89.8658     198 -89.8703     199 -89.8705     200 -89.8711
     201 -89.8695     202 -89.8665     203 -89.8567     204 -89.8740     205 -89.8662
     206 -89.8684     207 -89.8691     208 -89.8661     209 -89.8661     210 -89.8663
     211 -89.8741     212 -89.8683     213 -89.8716     214 -89.8567     215 -89.8660
     216 -89.8703



 E-fermi :   1.1841     XC(G=0): -10.3535     alpha+bet : -9.3858

 Fermi energy:         1.1840740598

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6422      1.00000
      2     -19.5044      1.00000
      3     -19.4924      1.00000
      4     -19.4713      1.00000
      5     -19.4633      1.00000
      6     -19.3963      1.00000
      7     -19.3962      1.00000
      8     -19.3586      1.00000
      9     -19.3494      1.00000
     10     -19.3477      1.00000
     11     -19.3398      1.00000
     12     -19.3380      1.00000
     13     -19.3376      1.00000
     14     -19.3281      1.00000
     15     -19.3280      1.00000
     16     -19.3175      1.00000
     17     -19.3174      1.00000
     18     -19.2766      1.00000
     19     -19.2764      1.00000
     20     -19.2609      1.00000
     21     -19.2607      1.00000
     22     -19.2525      1.00000
     23     -19.2523      1.00000
     24     -19.2168      1.00000
     25     -19.2165      1.00000
     26     -19.2099      1.00000
     27     -19.2097      1.00000
     28     -19.1891      1.00000
     29     -19.1808      1.00000
     30     -19.1774      1.00000
     31     -19.1770      1.00000
     32     -19.1711      1.00000
     33     -19.1660      1.00000
     34     -19.1628      1.00000
     35     -19.1581      1.00000
     36     -19.1180      1.00000
     37     -18.3533      1.00000
     38     -18.3456      1.00000
     39     -18.3251      1.00000
     40     -18.3214      1.00000
     41     -18.3206      1.00000
     42     -18.3149      1.00000
     43     -18.2689      1.00000
     44     -18.2446      1.00000
     45     -18.2445      1.00000
     46     -18.2395      1.00000
     47     -18.2393      1.00000
     48     -18.2337      1.00000
     49     -18.2335      1.00000
     50     -18.2295      1.00000
     51     -18.2292      1.00000
     52     -18.2153      1.00000
     53     -18.2152      1.00000
     54     -18.2120      1.00000
     55     -18.2103      1.00000
     56     -18.2100      1.00000
     57     -18.2068      1.00000
     58     -18.1635      1.00000
     59     -18.1634      1.00000
     60     -18.1433      1.00000
     61     -18.1433      1.00000
     62     -18.1398      1.00000
     63     -18.1378      1.00000
     64     -18.1239      1.00000
     65     -18.1237      1.00000
     66     -18.1189      1.00000
     67     -18.1187      1.00000
     68     -18.0593      1.00000
     69     -18.0533      1.00000
     70     -18.0460      1.00000
     71     -18.0458      1.00000
     72     -18.0345      1.00000
     73     -18.0333      1.00000
     74     -18.0142      1.00000
     75     -17.9930      1.00000
     76     -17.9929      1.00000
     77     -17.9887      1.00000
     78     -17.9885      1.00000
     79     -17.9596      1.00000
     80     -17.9593      1.00000
     81     -17.9552      1.00000
     82     -17.9543      1.00000
     83     -17.9494      1.00000
     84     -17.9345      1.00000
     85     -17.9344      1.00000
     86     -17.9324      1.00000
     87     -17.9302      1.00000
     88     -17.9273      1.00000
     89     -17.9264      1.00000
     90     -17.9112      1.00000
     91     -17.9109      1.00000
     92     -17.9080      1.00000
     93     -17.9079      1.00000
     94     -17.9075      1.00000
     95     -17.9061      1.00000
     96     -17.9052      1.00000
     97     -17.9038      1.00000
     98     -17.9034      1.00000
     99     -17.9000      1.00000
    100     -17.8975      1.00000
    101     -17.8973      1.00000
    102     -17.8944      1.00000
    103     -17.8942      1.00000
    104     -17.8833      1.00000
    105     -17.8806      1.00000
    106     -17.8795      1.00000
    107     -17.8792      1.00000
    108     -17.8779      1.00000
    109     -17.8766      1.00000
    110     -17.8755      1.00000
    111     -17.8751      1.00000
    112     -17.8727      1.00000
    113     -17.8673      1.00000
    114     -17.8567      1.00000
    115     -17.8537      1.00000
    116     -17.8513      1.00000
    117     -17.8502      1.00000
    118     -17.8494      1.00000
    119     -17.8315      1.00000
    120     -17.8313      1.00000
    121     -17.8279      1.00000
    122     -17.8242      1.00000
    123     -17.8201      1.00000
    124     -17.8191      1.00000
    125     -17.8188      1.00000
    126     -17.8187      1.00000
    127     -17.8168      1.00000
    128     -17.8165      1.00000
    129     -17.8151      1.00000
    130     -17.8141      1.00000
    131     -17.8129      1.00000
    132     -17.8102      1.00000
    133     -17.8086      1.00000
    134     -17.7909      1.00000
    135     -17.7906      1.00000
    136     -17.7840      1.00000
    137     -17.7839      1.00000
    138     -17.7785      1.00000
    139     -17.7783      1.00000
    140     -17.7710      1.00000
    141     -17.7675      1.00000
    142     -17.7675      1.00000
    143     -17.7636      1.00000
    144     -17.7323      1.00000
    145      -6.7516      1.00000
    146      -6.7449      1.00000
    147      -6.7130      1.00000
    148      -6.7107      1.00000
    149      -6.7083      1.00000
    150      -6.7059      1.00000
    151      -6.7027      1.00000
    152      -6.7007      1.00000
    153      -6.6927      1.00000
    154      -6.6925      1.00000
    155      -6.6893      1.00000
    156      -6.6891      1.00000
    157      -6.6841      1.00000
    158      -6.6839      1.00000
    159      -6.6722      1.00000
    160      -6.6716      1.00000
    161      -6.6665      1.00000
    162      -6.6639      1.00000
    163      -6.6633      1.00000
    164      -6.6220      1.00000
    165      -6.6145      1.00000
    166      -6.6116      1.00000
    167      -6.6114      1.00000
    168      -6.6061      1.00000
    169      -6.6059      1.00000
    170      -6.6011      1.00000
    171      -6.6009      1.00000
    172      -6.5548      1.00000
    173      -6.5237      1.00000
    174      -6.5213      1.00000
    175      -6.5212      1.00000
    176      -6.5210      1.00000
    177      -6.5141      1.00000
    178      -6.5141      1.00000
    179      -6.5087      1.00000
    180      -6.5086      1.00000
    181      -5.5838      1.00000
    182      -5.5836      1.00000
    183      -5.5824      1.00000
    184      -5.5823      1.00000
    185      -5.4979      1.00000
    186      -5.4934      1.00000
    187      -5.4927      1.00000
    188      -5.4919      1.00000
    189      -5.4882      1.00000
    190      -5.4868      1.00000
    191      -5.4838      1.00000
    192      -5.4836      1.00000
    193      -5.4258      1.00000
    194      -5.4196      1.00000
    195      -5.4143      1.00000
    196      -5.4129      1.00000
    197      -5.3928      1.00000
    198      -5.3927      1.00000
    199      -5.3912      1.00000
    200      -5.3910      1.00000
    201      -5.3906      1.00000
    202      -5.3858      1.00000
    203      -5.3856      1.00000
    204      -5.3794      1.00000
    205      -5.3794      1.00000
    206      -5.3530      1.00000
    207      -5.3513      1.00000
    208      -5.3484      1.00000
    209      -5.3479      1.00000
    210      -5.3478      1.00000
    211      -5.3448      1.00000
    212      -5.3431      1.00000
    213      -5.3412      1.00000
    214      -5.3149      1.00000
    215      -5.3109      1.00000
    216      -5.3073      1.00000
    217      -5.3065      1.00000
    218      -5.2950      1.00000
    219      -5.2948      1.00000
    220      -5.2773      1.00000
    221      -5.2768      1.00000
    222      -5.2767      1.00000
    223      -5.2741      1.00000
    224      -5.2740      1.00000
    225      -5.2696      1.00000
    226      -5.2619      1.00000
    227      -5.2363      1.00000
    228      -5.2254      1.00000
    229      -5.2254      1.00000
    230      -5.2147      1.00000
    231      -5.2129      1.00000
    232      -5.2104      1.00000
    233      -5.2086      1.00000
    234      -5.1368      1.00000
    235      -5.1328      1.00000
    236      -5.1177      1.00000
    237      -5.1122      1.00000
    238      -5.1103      1.00000
    239      -5.1101      1.00000
    240      -5.1059      1.00000
    241      -5.1057      1.00000
    242      -5.0939      1.00000
    243      -5.0937      1.00000
    244      -5.0926      1.00000
    245      -5.0908      1.00000
    246      -5.0906      1.00000
    247      -5.0867      1.00000
    248      -5.0866      1.00000
    249      -5.0591      1.00000
    250      -5.0590      1.00000
    251      -5.0122      1.00000
    252      -5.0059      1.00000
    253      -4.9954      1.00000
    254      -4.9882      1.00000
    255      -4.9463      1.00000
    256      -4.9461      1.00000
    257      -4.9448      1.00000
    258      -4.9447      1.00000
    259      -4.9338      1.00000
    260      -4.9337      1.00000
    261      -4.9310      1.00000
    262      -4.9308      1.00000
    263      -4.8892      1.00000
    264      -4.8868      1.00000
    265      -4.8857      1.00000
    266      -4.8852      1.00000
    267      -4.8723      1.00000
    268      -4.8689      1.00000
    269      -4.8658      1.00000
    270      -4.8266      1.00000
    271      -4.8265      1.00000
    272      -4.8118      1.00000
    273      -4.8072      1.00000
    274      -4.8036      1.00000
    275      -4.8030      1.00000
    276      -4.7993      1.00000
    277      -4.7960      1.00000
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    875      11.7639      0.00000
    876      11.7861      0.00000
    877      11.7889      0.00000
    878      11.8446      0.00000
    879      11.8449      0.00000
    880      11.8495      0.00000
    881      11.8497      0.00000
    882      11.9290      0.00000
    883      11.9361      0.00000
    884      11.9846      0.00000
    885      12.0749      0.00000
    886      12.1140      0.00000
    887      12.1141      0.00000
    888      12.3128      0.00000
    889      12.3132      0.00000
    890      12.3174      0.00000
    891      12.3205      0.00000
    892      12.3227      0.00000
    893      12.3344      0.00000
    894      12.3568      0.00000
    895      12.3665      0.00000
    896      12.3671      0.00000
 Fermi energy:         1.1840740598

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4291      1.00000
      2     -19.2896      1.00000
      3     -19.2766      1.00000
      4     -19.2566      1.00000
      5     -19.2491      1.00000
      6     -19.1777      1.00000
      7     -19.1776      1.00000
      8     -19.1415      1.00000
      9     -19.1332      1.00000
     10     -19.1297      1.00000
     11     -19.1228      1.00000
     12     -19.1225      1.00000
     13     -19.1217      1.00000
     14     -19.1043      1.00000
     15     -19.1042      1.00000
     16     -19.0932      1.00000
     17     -19.0929      1.00000
     18     -19.0584      1.00000
     19     -19.0582      1.00000
     20     -19.0408      1.00000
     21     -19.0407      1.00000
     22     -19.0314      1.00000
     23     -19.0312      1.00000
     24     -18.9938      1.00000
     25     -18.9936      1.00000
     26     -18.9852      1.00000
     27     -18.9849      1.00000
     28     -18.9673      1.00000
     29     -18.9589      1.00000
     30     -18.9426      1.00000
     31     -18.9380      1.00000
     32     -18.9340      1.00000
     33     -18.9328      1.00000
     34     -18.9308      1.00000
     35     -18.9257      1.00000
     36     -18.8876      1.00000
     37     -18.2042      1.00000
     38     -18.1975      1.00000
     39     -18.1475      1.00000
     40     -18.1445      1.00000
     41     -18.1435      1.00000
     42     -18.1384      1.00000
     43     -18.0820      1.00000
     44     -18.0592      1.00000
     45     -18.0591      1.00000
     46     -18.0517      1.00000
     47     -18.0514      1.00000
     48     -18.0351      1.00000
     49     -18.0351      1.00000
     50     -18.0301      1.00000
     51     -18.0298      1.00000
     52     -18.0277      1.00000
     53     -18.0276      1.00000
     54     -18.0221      1.00000
     55     -18.0217      1.00000
     56     -18.0053      1.00000
     57     -17.9994      1.00000
     58     -17.9458      1.00000
     59     -17.9457      1.00000
     60     -17.9369      1.00000
     61     -17.9368      1.00000
     62     -17.9326      1.00000
     63     -17.9321      1.00000
     64     -17.9319      1.00000
     65     -17.9304      1.00000
     66     -17.9144      1.00000
     67     -17.9142      1.00000
     68     -17.8674      1.00000
     69     -17.8614      1.00000
     70     -17.8386      1.00000
     71     -17.8365      1.00000
     72     -17.8295      1.00000
     73     -17.7722      1.00000
     74     -17.7721      1.00000
     75     -17.7103      1.00000
     76     -17.7103      1.00000
     77     -17.7065      1.00000
     78     -17.7062      1.00000
     79     -17.6790      1.00000
     80     -17.6758      1.00000
     81     -17.6750      1.00000
     82     -17.6748      1.00000
     83     -17.6707      1.00000
     84     -17.6580      1.00000
     85     -17.6559      1.00000
     86     -17.6532      1.00000
     87     -17.6522      1.00000
     88     -17.6443      1.00000
     89     -17.6441      1.00000
     90     -17.6353      1.00000
     91     -17.6352      1.00000
     92     -17.6141      1.00000
     93     -17.6140      1.00000
     94     -17.6111      1.00000
     95     -17.6107      1.00000
     96     -17.6091      1.00000
     97     -17.6087      1.00000
     98     -17.6061      1.00000
     99     -17.6052      1.00000
    100     -17.6051      1.00000
    101     -17.6041      1.00000
    102     -17.6039      1.00000
    103     -17.5979      1.00000
    104     -17.5859      1.00000
    105     -17.5858      1.00000
    106     -17.5842      1.00000
    107     -17.5817      1.00000
    108     -17.5812      1.00000
    109     -17.5809      1.00000
    110     -17.5792      1.00000
    111     -17.5772      1.00000
    112     -17.5659      1.00000
    113     -17.5537      1.00000
    114     -17.5518      1.00000
    115     -17.5484      1.00000
    116     -17.5464      1.00000
    117     -17.5447      1.00000
    118     -17.5409      1.00000
    119     -17.5308      1.00000
    120     -17.5306      1.00000
    121     -17.5222      1.00000
    122     -17.5176      1.00000
    123     -17.5152      1.00000
    124     -17.5131      1.00000
    125     -17.5087      1.00000
    126     -17.5087      1.00000
    127     -17.5081      1.00000
    128     -17.5076      1.00000
    129     -17.5071      1.00000
    130     -17.5059      1.00000
    131     -17.5050      1.00000
    132     -17.5047      1.00000
    133     -17.5045      1.00000
    134     -17.4784      1.00000
    135     -17.4781      1.00000
    136     -17.4701      1.00000
    137     -17.4699      1.00000
    138     -17.4613      1.00000
    139     -17.4611      1.00000
    140     -17.4524      1.00000
    141     -17.4524      1.00000
    142     -17.4499      1.00000
    143     -17.4416      1.00000
    144     -17.4083      1.00000
    145      -6.2310      1.00000
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    147      -6.1909      1.00000
    148      -6.1050      1.00000
    149      -6.0998      1.00000
    150      -6.0956      1.00000
    151      -6.0954      1.00000
    152      -6.0814      1.00000
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    167      -5.9709      1.00000
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    171      -5.9615      1.00000
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    175      -5.9462      1.00000
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    177      -5.8814      1.00000
    178      -5.8814      1.00000
    179      -5.8755      1.00000
    180      -5.8754      1.00000
    181      -4.8068      1.00000
    182      -4.7348      1.00000
    183      -4.7270      1.00000
    184      -4.6364      1.00000
    185      -4.6363      1.00000
    186      -4.6169      1.00000
    187      -4.6135      1.00000
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    189      -4.6082      1.00000
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    191      -4.6056      1.00000
    192      -4.5969      1.00000
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    196      -4.5861      1.00000
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    200      -4.5202      1.00000
    201      -4.5201      1.00000
    202      -4.5147      1.00000
    203      -4.5147      1.00000
    204      -4.5124      1.00000
    205      -4.5094      1.00000
    206      -4.5084      1.00000
    207      -4.5079      1.00000
    208      -4.4943      1.00000
    209      -4.4941      1.00000
    210      -4.4912      1.00000
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    212      -4.4440      1.00000
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    214      -4.4416      1.00000
    215      -4.4402      1.00000
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    217      -4.3482      1.00000
    218      -4.3475      1.00000
    219      -4.3163      1.00000
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    221      -4.3128      1.00000
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    560      -0.0642      1.00000
    561      -0.0546      1.00000
    562      -0.0356      1.00000
    563      -0.0176      1.00000
    564      -0.0153      1.00000
    565      -0.0126      1.00000
    566      -0.0099      1.00000
    567      -0.0000      1.00000
    568       0.0002      1.00000
    569       0.0036      1.00000
    570       0.0038      1.00000
    571       0.0118      1.00000
    572       0.0119      1.00000
    573       0.0242      1.00000
    574       0.0287      1.00000
    575       0.1223      1.00000
    576       0.1224      1.00000
    577       2.7646      0.00000
    578       2.7647      0.00000
    579       2.7651      0.00000
    580       2.7651      0.00000
    581       2.7692      0.00000
    582       2.7714      0.00000
    583       2.7715      0.00000
    584       2.7732      0.00000
    585       2.7973      0.00000
    586       2.7974      0.00000
    587       2.8031      0.00000
    588       2.8052      0.00000
    589       2.8068      0.00000
    590       2.8071      0.00000
    591       2.8087      0.00000
    592       2.8092      0.00000
    593       2.8117      0.00000
    594       2.8129      0.00000
    595       2.8145      0.00000
    596       2.8156      0.00000
    597       2.8346      0.00000
    598       2.8347      0.00000
    599       2.8371      0.00000
    600       2.8372      0.00000
    601       2.8426      0.00000
    602       2.8428      0.00000
    603       2.8460      0.00000
    604       2.8465      0.00000
    605       2.8466      0.00000
    606       2.8496      0.00000
    607       2.8497      0.00000
    608       2.8652      0.00000
    609       2.8692      0.00000
    610       2.8765      0.00000
    611       2.8766      0.00000
    612       2.8772      0.00000
    613       2.8773      0.00000
    614       2.8794      0.00000
    615       2.8795      0.00000
    616       2.8822      0.00000
    617       2.8861      0.00000
    618       2.8863      0.00000
    619       2.9509      0.00000
    620       2.9519      0.00000
    621       2.9519      0.00000
    622       2.9521      0.00000
    623       2.9829      0.00000
    624       2.9833      0.00000
    625       3.0192      0.00000
    626       3.0202      0.00000
    627       3.0213      0.00000
    628       3.0222      0.00000
    629       3.0293      0.00000
    630       3.0296      0.00000
    631       3.0431      0.00000
    632       3.0771      0.00000
    633       3.0780      0.00000
    634       3.0923      0.00000
    635       3.0924      0.00000
    636       3.0963      0.00000
    637       3.0963      0.00000
    638       3.1065      0.00000
    639       3.1065      0.00000
    640       3.1081      0.00000
    641       3.1081      0.00000
    642       3.1086      0.00000
    643       3.1087      0.00000
    644       3.1505      0.00000
    645       3.1612      0.00000
    646       3.1643      0.00000
    647       3.1973      0.00000
    648       3.1975      0.00000
    649       3.3565      0.00000
    650       3.3671      0.00000
    651       3.3697      0.00000
    652       3.4390      0.00000
    653       3.4432      0.00000
    654       3.4753      0.00000
    655       3.4755      0.00000
    656       3.4842      0.00000
    657       3.4846      0.00000
    658       3.4875      0.00000
    659       3.4879      0.00000
    660       3.4960      0.00000
    661       3.4961      0.00000
    662       3.4991      0.00000
    663       3.4992      0.00000
    664       3.5188      0.00000
    665       3.5198      0.00000
    666       3.5206      0.00000
    667       3.5213      0.00000
    668       3.5243      0.00000
    669       3.5244      0.00000
    670       3.5258      0.00000
    671       3.5263      0.00000
    672       3.5270      0.00000
    673       3.5275      0.00000
    674       3.5300      0.00000
    675       3.5302      0.00000
    676       3.5305      0.00000
    677       3.5537      0.00000
    678       3.5537      0.00000
    679       3.5823      0.00000
    680       3.5824      0.00000
    681       3.5853      0.00000
    682       3.5854      0.00000
    683       3.5924      0.00000
    684       3.5946      0.00000
    685       3.5953      0.00000
    686       3.5957      0.00000
    687       3.5966      0.00000
    688       3.6030      0.00000
    689       3.6032      0.00000
    690       3.6082      0.00000
    691       3.6083      0.00000
    692       3.6200      0.00000
    693       3.6216      0.00000
    694       3.6474      0.00000
    695       3.6475      0.00000
    696       3.6505      0.00000
    697       3.6506      0.00000
    698       3.6606      0.00000
    699       3.6706      0.00000
    700       3.6708      0.00000
    701       3.6741      0.00000
    702       3.6790      0.00000
    703       3.6915      0.00000
    704       3.6928      0.00000
    705       3.7069      0.00000
    706       3.7088      0.00000
    707       3.7103      0.00000
    708       3.7122      0.00000
    709       3.7228      0.00000
    710       3.7229      0.00000
    711       3.7265      0.00000
    712       3.7266      0.00000
    713       3.7460      0.00000
    714       3.7462      0.00000
    715       3.7534      0.00000
    716       3.7536      0.00000
    717       3.7632      0.00000
    718       3.7643      0.00000
    719       3.7709      0.00000
    720       3.7724      0.00000
    721       3.7754      0.00000
    722       3.7764      0.00000
    723       3.7880      0.00000
    724       3.7881      0.00000
    725       3.8002      0.00000
    726       3.8004      0.00000
    727       3.8091      0.00000
    728       3.8091      0.00000
    729       3.8374      0.00000
    730       3.8432      0.00000
    731       3.8441      0.00000
    732       3.8450      0.00000
    733       3.8466      0.00000
    734       3.8493      0.00000
    735       3.8495      0.00000
    736       3.8501      0.00000
    737       3.8781      0.00000
    738       3.8784      0.00000
    739       3.8793      0.00000
    740       3.8795      0.00000
    741       3.8886      0.00000
    742       3.8917      0.00000
    743       3.8953      0.00000
    744       3.8980      0.00000
    745       3.9149      0.00000
    746       3.9165      0.00000
    747       3.9166      0.00000
    748       3.9526      0.00000
    749       3.9555      0.00000
    750       3.9558      0.00000
    751       3.9574      0.00000
    752       3.9687      0.00000
    753       3.9689      0.00000
    754       4.0108      0.00000
    755       4.0128      0.00000
    756       4.0703      0.00000
    757       7.0237      0.00000
    758       8.1030      0.00000
    759       8.1207      0.00000
    760       8.1996      0.00000
    761       8.2036      0.00000
    762       8.7561      0.00000
    763       8.7563      0.00000
    764       9.0262      0.00000
    765       9.0308      0.00000
    766       9.0435      0.00000
    767       9.0482      0.00000
    768       9.2896      0.00000
    769       9.2897      0.00000
    770       9.4166      0.00000
    771       9.4168      0.00000
    772       9.4330      0.00000
    773       9.4331      0.00000
    774       9.5437      0.00000
    775       9.5439      0.00000
    776       9.7997      0.00000
    777       9.7998      0.00000
    778       9.8106      0.00000
    779       9.8107      0.00000
    780       9.9932      0.00000
    781       9.9935      0.00000
    782      10.0082      0.00000
    783      10.0084      0.00000
    784      10.1573      0.00000
    785      10.1576      0.00000
    786      10.2052      0.00000
    787      10.2152      0.00000
    788      10.3732      0.00000
    789      10.3759      0.00000
    790      10.3793      0.00000
    791      10.3846      0.00000
    792      10.6984      0.00000
    793      10.7033      0.00000
    794      10.7080      0.00000
    795      10.7101      0.00000
    796      11.0279      0.00000
    797      11.0359      0.00000
    798      11.0454      0.00000
    799      11.0482      0.00000
    800      11.0484      0.00000
    801      11.0527      0.00000
    802      11.0528      0.00000
    803      11.1162      0.00000
    804      11.1204      0.00000
    805      11.1232      0.00000
    806      11.1271      0.00000
    807      11.1955      0.00000
    808      11.1958      0.00000
    809      11.2004      0.00000
    810      11.2005      0.00000
    811      11.2275      0.00000
    812      11.2280      0.00000
    813      11.2297      0.00000
    814      11.2300      0.00000
    815      11.2314      0.00000
    816      11.2319      0.00000
    817      11.3227      0.00000
    818      11.3302      0.00000
    819      11.3383      0.00000
    820      11.3404      0.00000
    821      11.3406      0.00000
    822      11.3452      0.00000
    823      11.3761      0.00000
    824      11.3763      0.00000
    825      11.3889      0.00000
    826      11.3889      0.00000
    827      11.4166      0.00000
    828      11.4177      0.00000
    829      11.4189      0.00000
    830      11.4199      0.00000
    831      11.4228      0.00000
    832      11.4231      0.00000
    833      11.4750      0.00000
    834      11.5373      0.00000
    835      11.5374      0.00000
    836      11.5662      0.00000
    837      11.5830      0.00000
    838      11.5831      0.00000
    839      11.6100      0.00000
    840      11.6103      0.00000
    841      11.6552      0.00000
    842      11.6553      0.00000
    843      11.6620      0.00000
    844      11.6622      0.00000
    845      11.6883      0.00000
    846      11.6937      0.00000
    847      11.6950      0.00000
    848      11.7024      0.00000
    849      11.7173      0.00000
    850      11.7202      0.00000
    851      11.7769      0.00000
    852      11.7948      0.00000
    853      11.7960      0.00000
    854      11.7962      0.00000
    855      11.8053      0.00000
    856      11.8105      0.00000
    857      11.8483      0.00000
    858      11.8487      0.00000
    859      11.8541      0.00000
    860      11.8541      0.00000
    861      11.8734      0.00000
    862      11.8735      0.00000
    863      11.8922      0.00000
    864      11.8923      0.00000
    865      11.8950      0.00000
    866      11.9006      0.00000
    867      11.9033      0.00000
    868      11.9042      0.00000
    869      11.9732      0.00000
    870      11.9860      0.00000
    871      11.9946      0.00000
    872      12.0660      0.00000
    873      12.0684      0.00000
    874      12.0796      0.00000
    875      12.0839      0.00000
    876      12.1728      0.00000
    877      12.1821      0.00000
    878      12.2849      0.00000
    879      12.3022      0.00000
    880      12.3024      0.00000
    881      12.3025      0.00000
    882      12.3065      0.00000
    883      12.3069      0.00000
    884      12.3071      0.00000
    885      12.4682      0.00000
    886      12.4683      0.00000
    887      12.5937      0.00000
    888      12.6223      0.00000
    889      12.6226      0.00000
    890      12.6571      0.00000
    891      12.6588      0.00000
    892      12.6983      0.00000
    893      12.7036      0.00000
    894      12.7103      0.00000
    895      12.7166      0.00000
    896      12.7325      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.576  -0.071  -0.089  -0.052  -0.121 -10.969  -0.068  -0.086
 -0.071 -10.859   0.081  -0.139  -0.015  -0.068 -11.243   0.079
 -0.089   0.081 -10.480   0.052   0.114  -0.086   0.079 -10.877
 -0.052  -0.139   0.052 -10.691   0.059  -0.050  -0.135   0.051
 -0.121  -0.015   0.114   0.059 -10.656  -0.118  -0.015   0.110
-10.969  -0.068  -0.086  -0.050  -0.118 -11.325  -0.065  -0.083
 -0.068 -11.243   0.079  -0.135  -0.015  -0.065 -11.590   0.076
 -0.086   0.079 -10.877   0.051   0.110  -0.083   0.076 -11.235
 -0.050  -0.135   0.051 -11.081   0.058  -0.049  -0.131   0.049
 -0.118  -0.015   0.110   0.058 -11.047  -0.114  -0.015   0.107
 -0.002   0.003   0.003   0.006   0.003  -0.002   0.003   0.003
 -0.003   0.006   0.006   0.013   0.006  -0.005   0.007   0.005
  0.024  -0.022   0.010   0.010   0.038   0.024  -0.022   0.010
  0.010   0.017   0.051  -0.006  -0.003   0.009   0.017   0.051
  0.039   0.010  -0.013  -0.029  -0.008   0.039   0.009  -0.013
  0.027  -0.030   0.013   0.014   0.050   0.027  -0.030   0.013
  0.014   0.021   0.064  -0.008  -0.004   0.013   0.021   0.064
  0.049   0.014  -0.013  -0.038  -0.012   0.049   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.642   0.060   0.255   0.127   0.069  -8.140   0.059   0.247
  0.060  -7.469  -0.063  -0.016   0.004   0.059  -7.973  -0.061
  0.255  -0.063  -7.793  -0.008  -0.170   0.247  -0.061  -8.287
  0.127  -0.016  -0.008  -7.521  -0.103   0.123  -0.016  -0.008
  0.069   0.004  -0.170  -0.103  -7.554   0.067   0.004  -0.164
 -8.140   0.059   0.247   0.123   0.067  -8.596   0.057   0.239
  0.059  -7.973  -0.061  -0.016   0.004   0.057  -8.434  -0.059
  0.247  -0.061  -8.287  -0.008  -0.164   0.239  -0.059  -8.738
  0.123  -0.016  -0.008  -8.023  -0.099   0.119  -0.015  -0.008
  0.067   0.004  -0.164  -0.099  -8.055   0.065   0.004  -0.159
  0.065  -0.018   0.008   0.014  -0.046   0.064  -0.018   0.008
  0.125  -0.035   0.016   0.028  -0.091   0.125  -0.035   0.016
 -0.009   0.031  -0.014  -0.008  -0.045  -0.008   0.029  -0.013
 -0.008  -0.006  -0.037   0.029   0.003  -0.008  -0.005  -0.033
 -0.027  -0.008   0.007   0.037   0.026  -0.024  -0.008   0.005
 -0.016   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.050   0.037   0.003  -0.009  -0.006  -0.045
 -0.035  -0.010   0.011   0.048   0.033  -0.031  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.430   0.113   2.473  -1.522   1.897  -8.902   0.034  -1.678   1.873  -1.398  -0.620   0.105  -0.672  -0.205  -1.022   0.100
  0.113  10.774   0.095  -0.205  -2.511   0.033  -8.536  -0.308   0.253   2.542  -0.000  -0.018   0.800  -0.399  -0.083  -0.114
  2.473   0.095   9.221  -1.874  -1.791  -1.675  -0.308  -8.220   1.573   1.179   0.065  -0.047  -0.094  -1.279  -0.081   0.020
 -1.522  -0.205  -1.874  10.162   0.556   1.872   0.250   1.571  -8.074  -0.785  -0.373   0.036   0.017   0.450   0.770  -0.005
  1.897  -2.511  -1.791   0.556  10.938  -1.399   2.540   1.185  -0.783  -9.140   0.545  -0.041  -1.102   0.198   0.201   0.166
 -8.902   0.033  -1.675   1.872  -1.399   8.626  -0.178   0.971  -2.221   0.990   0.652  -0.123   0.695   0.184   1.133  -0.102
  0.034  -8.536  -0.308   0.250   2.540  -0.178   7.609   0.513  -0.310  -2.599   0.006   0.014  -0.838   0.431   0.086   0.131
 -1.678  -0.308  -8.220   1.571   1.185   0.971   0.513   8.406  -1.350  -0.625  -0.078   0.046   0.116   1.399  -0.014  -0.024
  1.873   0.253   1.573  -8.074  -0.783  -2.221  -0.310  -1.350   7.274   1.025   0.409  -0.058  -0.008  -0.475  -0.836   0.001
 -1.398   2.542   1.179  -0.785  -9.140   0.990  -2.599  -0.625   1.025   8.610  -0.628   0.073   1.161  -0.176  -0.273  -0.188
 -0.620  -0.000   0.065  -0.373   0.545   0.652   0.006  -0.078   0.409  -0.628   3.296  -0.617   0.111   0.020  -0.023  -0.021
  0.105  -0.018  -0.047   0.036  -0.041  -0.123   0.014   0.046  -0.058   0.073  -0.617   0.143  -0.024  -0.000   0.004   0.005
 -0.672   0.800  -0.094   0.017  -1.102   0.695  -0.838   0.116  -0.008   1.161   0.111  -0.024   0.605  -0.004   0.058  -0.101
 -0.205  -0.399  -1.279   0.450   0.198   0.184   0.431   1.399  -0.475  -0.176   0.020  -0.000  -0.004   0.511   0.056  -0.000
 -1.022  -0.083  -0.081   0.770   0.201   1.133   0.086  -0.014  -0.836  -0.273  -0.023   0.004   0.058   0.056   0.448  -0.009
  0.100  -0.114   0.020  -0.005   0.166  -0.102   0.131  -0.024   0.001  -0.188  -0.021   0.005  -0.101  -0.000  -0.009   0.020
  0.008   0.062   0.210  -0.051  -0.017  -0.010  -0.071  -0.242   0.063   0.016  -0.001   0.000  -0.000  -0.087  -0.009   0.000
  0.175  -0.002  -0.022  -0.120  -0.036  -0.203  -0.002   0.027   0.141   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.088   0.377   3.049  -0.108   2.268  -4.620  -0.267  -2.367   0.173  -1.818   0.013  -0.028  -0.279  -0.201  -0.184   0.026
  0.377   9.010  -0.426  -0.037  -1.318  -0.269  -6.078   0.305   0.051   1.113  -0.041  -0.012   0.285  -0.123  -0.098  -0.010
  3.049  -0.426   5.338  -1.835  -2.181  -2.368   0.297  -3.275   1.510   1.663  -0.056  -0.018  -0.046  -0.323  -0.204   0.007
 -0.108  -0.037  -1.835   8.213   0.007   0.181   0.050   1.505  -5.445  -0.090  -0.064  -0.031   0.002   0.250   0.212  -0.006
  2.268  -1.318  -2.181   0.007   8.102  -1.825   1.111   1.671  -0.085  -5.414   0.073   0.064  -0.403   0.153  -0.028   0.022
 -4.620  -0.269  -2.368   0.181  -1.825   2.865   0.198   1.867  -0.156   1.445  -0.023   0.023   0.198   0.153   0.106  -0.017
 -0.267  -6.078   0.297   0.050   1.111   0.198   3.995  -0.231  -0.054  -0.898   0.032   0.009  -0.202   0.082   0.072   0.008
 -2.367   0.305  -3.275   1.505   1.671   1.867  -0.231   1.810  -1.208  -1.310   0.041   0.012   0.030   0.206   0.177  -0.007
  0.173   0.051   1.510  -5.445  -0.085  -0.156  -0.054  -1.208   3.517   0.084   0.033   0.022  -0.003  -0.181  -0.142   0.004
 -1.818   1.113   1.663  -0.090  -5.414   1.445  -0.898  -1.310   0.084   3.502  -0.033  -0.047   0.285  -0.118   0.035  -0.018
  0.013  -0.041  -0.056  -0.064   0.073  -0.023   0.032   0.041   0.033  -0.033  -0.107   0.062  -0.013   0.002  -0.001   0.003
 -0.028  -0.012  -0.018  -0.031   0.064   0.023   0.009   0.012   0.022  -0.047   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.279   0.285  -0.046   0.002  -0.403   0.198  -0.202   0.030  -0.003   0.285  -0.013   0.002   0.047  -0.001   0.004  -0.003
 -0.201  -0.123  -0.323   0.250   0.153   0.153   0.082   0.206  -0.181  -0.118   0.002   0.002  -0.001   0.037   0.020  -0.001
 -0.184  -0.098  -0.204   0.212  -0.028   0.106   0.072   0.177  -0.142   0.035  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.007  -0.006   0.022  -0.017   0.008  -0.007   0.004  -0.018   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.004   0.011  -0.006  -0.009  -0.007  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.002   0.000   0.002  -0.003   0.017   0.002  -0.001  -0.003   0.002  -0.012   0.002  -0.000   0.000  -0.001   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.015   7.304
    2        0.499   0.782   6.011   7.291
    3        0.502   0.788   6.016   7.306
    4        0.499   0.782   6.011   7.293
    5        0.501   0.787   6.015   7.304
    6        0.499   0.781   6.010   7.290
    7        0.499   0.781   6.010   7.290
    8        0.499   0.781   6.010   7.289
    9        0.499   0.781   6.009   7.289
   10        0.499   0.781   6.010   7.290
   11        0.499   0.781   6.010   7.290
   12        0.499   0.781   6.009   7.289
   13        0.499   0.782   6.011   7.293
   14        0.501   0.787   6.015   7.304
   15        0.499   0.781   6.010   7.289
   16        0.502   0.788   6.016   7.306
   17        0.499   0.781   6.011   7.291
   18        0.502   0.788   6.016   7.306
   19        0.501   0.787   6.015   7.304
   20        0.499   0.781   6.011   7.291
   21        0.502   0.788   6.016   7.307
   22        0.499   0.782   6.011   7.293
   23        0.501   0.787   6.015   7.304
   24        0.499   0.781   6.010   7.290
   25        0.499   0.781   6.011   7.291
   26        0.499   0.781   6.010   7.289
   27        0.499   0.781   6.010   7.289
   28        0.499   0.781   6.010   7.290
   29        0.499   0.781   6.010   7.290
   30        0.498   0.781   6.009   7.288
   31        0.499   0.782   6.011   7.293
   32        0.501   0.787   6.015   7.304
   33        0.499   0.781   6.009   7.289
   34        0.502   0.787   6.016   7.305
   35        0.499   0.781   6.011   7.291
   36        0.502   0.788   6.016   7.305
   37        1.599   3.541   0.000   5.139
   38        1.598   3.540   0.000   5.138
   39        1.599   3.541   0.000   5.139
   40        1.598   3.539   0.000   5.137
   41        1.599   3.549   0.000   5.148
   42        1.599   3.551   0.000   5.150
   43        1.597   3.560   0.000   5.157
   44        1.597   3.557   0.000   5.154
   45        1.599   3.541   0.000   5.140
   46        1.598   3.542   0.000   5.140
   47        1.599   3.542   0.000   5.140
   48        1.598   3.539   0.000   5.137
   49        1.599   3.550   0.000   5.149
   50        1.599   3.552   0.000   5.151
   51        1.597   3.558   0.000   5.155
   52        1.597   3.559   0.000   5.156
   53        1.599   3.543   0.000   5.142
   54        1.598   3.540   0.000   5.138
   55        1.599   3.540   0.000   5.138
   56        1.598   3.542   0.000   5.140
   57        1.599   3.552   0.000   5.151
   58        1.599   3.552   0.000   5.151
   59        1.597   3.559   0.000   5.156
   60        1.597   3.557   0.000   5.154
   61        1.599   3.540   0.000   5.139
   62        1.598   3.540   0.000   5.138
   63        1.599   3.540   0.000   5.138
   64        1.598   3.541   0.000   5.139
   65        1.599   3.549   0.000   5.149
   66        1.599   3.549   0.000   5.149
   67        1.597   3.557   0.000   5.154
   68        1.596   3.557   0.000   5.154
   69        1.599   3.540   0.000   5.138
   70        1.598   3.541   0.000   5.138
   71        1.599   3.541   0.000   5.139
   72        1.598   3.540   0.000   5.137
   73        1.599   3.549   0.000   5.149
   74        1.599   3.551   0.000   5.151
   75        1.597   3.558   0.000   5.154
   76        1.597   3.557   0.000   5.154
   77        1.599   3.540   0.000   5.139
   78        1.598   3.541   0.000   5.139
   79        1.599   3.540   0.000   5.139
   80        1.598   3.540   0.000   5.138
   81        1.599   3.552   0.000   5.151
   82        1.599   3.550   0.000   5.149
   83        1.597   3.557   0.000   5.154
   84        1.597   3.557   0.000   5.154
   85        1.599   3.540   0.000   5.138
   86        1.598   3.539   0.000   5.137
   87        1.599   3.541   0.000   5.140
   88        1.598   3.540   0.000   5.138
   89        1.599   3.552   0.000   5.151
   90        1.599   3.550   0.000   5.149
   91        1.597   3.559   0.000   5.156
   92        1.597   3.559   0.000   5.156
   93        1.599   3.540   0.000   5.139
   94        1.598   3.541   0.000   5.140
   95        1.599   3.543   0.000   5.142
   96        1.598   3.540   0.000   5.138
   97        1.599   3.551   0.000   5.150
   98        1.599   3.551   0.000   5.150
   99        1.597   3.557   0.000   5.153
  100        1.597   3.560   0.000   5.157
  101        1.599   3.542   0.000   5.140
  102        1.598   3.539   0.000   5.137
  103        1.599   3.541   0.000   5.139
  104        1.598   3.542   0.000   5.140
  105        1.599   3.552   0.000   5.151
  106        1.599   3.549   0.000   5.148
  107        1.597   3.557   0.000   5.154
  108        1.597   3.558   0.000   5.155
  109        1.599   3.540   0.000   5.139
  110        1.598   3.540   0.000   5.138
  111        1.599   3.541   0.000   5.139
  112        1.598   3.539   0.000   5.137
  113        1.599   3.549   0.000   5.148
  114        1.599   3.551   0.000   5.150
  115        1.597   3.560   0.000   5.157
  116        1.597   3.557   0.000   5.154
  117        1.599   3.541   0.000   5.140
  118        1.598   3.542   0.000   5.140
  119        1.599   3.542   0.000   5.140
  120        1.598   3.539   0.000   5.137
  121        1.599   3.550   0.000   5.149
  122        1.599   3.552   0.000   5.151
  123        1.597   3.558   0.000   5.155
  124        1.597   3.559   0.000   5.156
  125        1.599   3.543   0.000   5.142
  126        1.598   3.540   0.000   5.138
  127        1.599   3.540   0.000   5.138
  128        1.598   3.542   0.000   5.140
  129        1.599   3.552   0.000   5.151
  130        1.599   3.552   0.000   5.151
  131        1.597   3.559   0.000   5.156
  132        1.597   3.557   0.000   5.154
  133        1.599   3.540   0.000   5.139
  134        1.598   3.540   0.000   5.138
  135        1.599   3.539   0.000   5.138
  136        1.598   3.541   0.000   5.139
  137        1.599   3.549   0.000   5.149
  138        1.599   3.549   0.000   5.149
  139        1.597   3.557   0.000   5.154
  140        1.596   3.557   0.000   5.153
  141        1.599   3.539   0.000   5.138
  142        1.598   3.540   0.000   5.138
  143        1.599   3.540   0.000   5.139
  144        1.598   3.540   0.000   5.138
  145        1.599   3.549   0.000   5.149
  146        1.599   3.551   0.000   5.151
  147        1.597   3.557   0.000   5.154
  148        1.597   3.557   0.000   5.154
  149        1.599   3.540   0.000   5.139
  150        1.598   3.541   0.000   5.139
  151        1.599   3.540   0.000   5.139
  152        1.598   3.540   0.000   5.138
  153        1.599   3.551   0.000   5.151
  154        1.599   3.550   0.000   5.149
  155        1.596   3.557   0.000   5.153
  156        1.597   3.557   0.000   5.154
  157        1.599   3.540   0.000   5.138
  158        1.598   3.539   0.000   5.137
  159        1.599   3.541   0.000   5.140
  160        1.598   3.540   0.000   5.138
  161        1.599   3.552   0.000   5.151
  162        1.599   3.550   0.000   5.149
  163        1.597   3.559   0.000   5.156
  164        1.597   3.559   0.000   5.156
  165        1.599   3.541   0.000   5.139
  166        1.598   3.542   0.000   5.140
  167        1.599   3.543   0.000   5.142
  168        1.598   3.540   0.000   5.138
  169        1.599   3.551   0.000   5.150
  170        1.599   3.551   0.000   5.150
  171        1.597   3.557   0.000   5.153
  172        1.597   3.560   0.000   5.157
  173        1.599   3.541   0.000   5.140
  174        1.598   3.539   0.000   5.137
  175        1.599   3.540   0.000   5.139
  176        1.598   3.542   0.000   5.140
  177        1.599   3.552   0.000   5.151
  178        1.599   3.549   0.000   5.148
  179        1.597   3.557   0.000   5.154
  180        1.597   3.558   0.000   5.155
  181        0.659   1.020   0.000   1.679
  182        0.659   1.019   0.000   1.677
  183        0.659   1.020   0.000   1.679
  184        0.659   1.021   0.000   1.681
  185        0.660   1.024   0.000   1.685
  186        0.659   1.018   0.000   1.677
  187        0.659   1.020   0.000   1.679
  188        0.659   1.019   0.000   1.677
  189        0.659   1.019   0.000   1.677
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.018   0.000   1.677
  194        0.659   1.020   0.000   1.680
  195        0.659   1.019   0.000   1.678
  196        0.660   1.024   0.000   1.684
  197        0.660   1.022   0.000   1.681
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.019   0.000   1.678
  201        0.659   1.020   0.000   1.679
  202        0.659   1.021   0.000   1.681
  203        0.660   1.024   0.000   1.684
  204        0.659   1.018   0.000   1.677
  205        0.659   1.020   0.000   1.679
  206        0.659   1.018   0.000   1.677
  207        0.659   1.018   0.000   1.677
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.018   0.000   1.677
  212        0.659   1.020   0.000   1.680
  213        0.659   1.019   0.000   1.678
  214        0.660   1.024   0.000   1.684
  215        0.659   1.021   0.000   1.681
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.849 575.755 216.4331064.037



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.253   3.343
    2        0.020   0.070   3.263   3.353
    3        0.020   0.070   3.253   3.343
    4        0.020   0.070   3.259   3.349
    5        0.020   0.070   3.255   3.345
    6        0.020   0.070   3.264   3.354
    7        0.020   0.070   3.266   3.356
    8        0.020   0.070   3.268   3.359
    9        0.020   0.070   3.267   3.357
   10        0.020   0.070   3.266   3.356
   11        0.020   0.070   3.268   3.358
   12        0.020   0.070   3.267   3.357
   13        0.020   0.070   3.259   3.350
   14        0.020   0.070   3.255   3.345
   15        0.020   0.070   3.265   3.355
   16        0.020   0.070   3.252   3.342
   17        0.020   0.070   3.263   3.353
   18        0.020   0.070   3.253   3.344
   19        0.020   0.070   3.253   3.343
   20        0.020   0.070   3.263   3.353
   21        0.020   0.070   3.253   3.343
   22        0.020   0.070   3.259   3.349
   23        0.020   0.070   3.255   3.345
   24        0.020   0.070   3.265   3.355
   25        0.020   0.070   3.266   3.356
   26        0.020   0.070   3.268   3.358
   27        0.020   0.070   3.267   3.357
   28        0.020   0.070   3.266   3.356
   29        0.020   0.070   3.268   3.358
   30        0.020   0.070   3.267   3.357
   31        0.020   0.070   3.260   3.350
   32        0.020   0.070   3.255   3.345
   33        0.020   0.070   3.265   3.355
   34        0.020   0.070   3.252   3.343
   35        0.020   0.070   3.263   3.353
   36        0.020   0.070   3.253   3.344
   37        0.006   0.115   0.000   0.121
   38        0.007   0.115   0.000   0.121
   39        0.006   0.115   0.000   0.121
   40        0.007   0.111   0.000   0.118
   41        0.008   0.036   0.000   0.044
   42        0.008   0.037   0.000   0.045
   43        0.011   0.123   0.000   0.135
   44        0.011   0.124   0.000   0.136
   45        0.006   0.115   0.000   0.121
   46        0.007   0.114   0.000   0.121
   47        0.006   0.115   0.000   0.122
   48        0.007   0.113   0.000   0.119
   49        0.008   0.037   0.000   0.045
   50        0.009   0.037   0.000   0.045
   51        0.011   0.124   0.000   0.135
   52        0.011   0.124   0.000   0.135
   53        0.006   0.115   0.000   0.121
   54        0.007   0.113   0.000   0.120
   55        0.006   0.116   0.000   0.122
   56        0.007   0.112   0.000   0.118
   57        0.008   0.036   0.000   0.045
   58        0.008   0.037   0.000   0.045
   59        0.011   0.124   0.000   0.135
   60        0.011   0.124   0.000   0.136
   61        0.006   0.113   0.000   0.119
   62        0.007   0.112   0.000   0.118
   63        0.006   0.113   0.000   0.119
   64        0.007   0.112   0.000   0.119
   65        0.008   0.034   0.000   0.042
   66        0.008   0.034   0.000   0.042
   67        0.011   0.124   0.000   0.135
   68        0.011   0.124   0.000   0.135
   69        0.006   0.113   0.000   0.119
   70        0.007   0.112   0.000   0.119
   71        0.006   0.112   0.000   0.119
   72        0.007   0.112   0.000   0.118
   73        0.008   0.034   0.000   0.042
   74        0.008   0.035   0.000   0.043
   75        0.011   0.124   0.000   0.135
   76        0.011   0.124   0.000   0.135
   77        0.006   0.112   0.000   0.119
   78        0.007   0.112   0.000   0.119
   79        0.006   0.113   0.000   0.119
   80        0.007   0.112   0.000   0.119
   81        0.008   0.035   0.000   0.043
   82        0.008   0.034   0.000   0.042
   83        0.011   0.124   0.000   0.135
   84        0.011   0.124   0.000   0.135
   85        0.006   0.115   0.000   0.122
   86        0.007   0.113   0.000   0.119
   87        0.006   0.115   0.000   0.121
   88        0.007   0.113   0.000   0.120
   89        0.008   0.037   0.000   0.045
   90        0.008   0.037   0.000   0.045
   91        0.011   0.124   0.000   0.135
   92        0.011   0.124   0.000   0.135
   93        0.006   0.115   0.000   0.121
   94        0.007   0.112   0.000   0.118
   95        0.006   0.115   0.000   0.121
   96        0.007   0.115   0.000   0.121
   97        0.008   0.037   0.000   0.045
   98        0.008   0.036   0.000   0.045
   99        0.011   0.124   0.000   0.136
  100        0.011   0.123   0.000   0.135
  101        0.006   0.115   0.000   0.121
  102        0.007   0.111   0.000   0.118
  103        0.006   0.115   0.000   0.121
  104        0.007   0.114   0.000   0.121
  105        0.009   0.037   0.000   0.045
  106        0.008   0.036   0.000   0.044
  107        0.011   0.124   0.000   0.136
  108        0.011   0.124   0.000   0.135
  109        0.006   0.115   0.000   0.121
  110        0.007   0.115   0.000   0.121
  111        0.006   0.115   0.000   0.121
  112        0.007   0.111   0.000   0.118
  113        0.008   0.036   0.000   0.044
  114        0.008   0.037   0.000   0.045
  115        0.011   0.123   0.000   0.135
  116        0.011   0.124   0.000   0.136
  117        0.006   0.115   0.000   0.121
  118        0.007   0.114   0.000   0.121
  119        0.006   0.115   0.000   0.121
  120        0.007   0.113   0.000   0.119
  121        0.008   0.037   0.000   0.045
  122        0.009   0.037   0.000   0.045
  123        0.011   0.124   0.000   0.135
  124        0.011   0.124   0.000   0.135
  125        0.006   0.115   0.000   0.122
  126        0.007   0.113   0.000   0.120
  127        0.006   0.116   0.000   0.122
  128        0.007   0.112   0.000   0.118
  129        0.008   0.036   0.000   0.045
  130        0.008   0.037   0.000   0.045
  131        0.011   0.124   0.000   0.135
  132        0.011   0.124   0.000   0.136
  133        0.006   0.113   0.000   0.119
  134        0.007   0.112   0.000   0.119
  135        0.006   0.113   0.000   0.119
  136        0.007   0.112   0.000   0.119
  137        0.008   0.034   0.000   0.042
  138        0.008   0.034   0.000   0.042
  139        0.011   0.124   0.000   0.135
  140        0.011   0.124   0.000   0.135
  141        0.006   0.113   0.000   0.119
  142        0.007   0.112   0.000   0.119
  143        0.006   0.112   0.000   0.119
  144        0.007   0.112   0.000   0.119
  145        0.008   0.034   0.000   0.042
  146        0.008   0.035   0.000   0.043
  147        0.011   0.124   0.000   0.135
  148        0.011   0.124   0.000   0.135
  149        0.006   0.112   0.000   0.119
  150        0.007   0.112   0.000   0.119
  151        0.006   0.113   0.000   0.119
  152        0.007   0.112   0.000   0.119
  153        0.008   0.035   0.000   0.043
  154        0.008   0.034   0.000   0.042
  155        0.011   0.124   0.000   0.135
  156        0.011   0.124   0.000   0.135
  157        0.006   0.115   0.000   0.122
  158        0.007   0.113   0.000   0.119
  159        0.006   0.115   0.000   0.121
  160        0.007   0.113   0.000   0.120
  161        0.008   0.037   0.000   0.045
  162        0.008   0.037   0.000   0.045
  163        0.011   0.124   0.000   0.135
  164        0.011   0.124   0.000   0.135
  165        0.006   0.115   0.000   0.121
  166        0.007   0.112   0.000   0.118
  167        0.006   0.115   0.000   0.121
  168        0.007   0.115   0.000   0.121
  169        0.008   0.037   0.000   0.045
  170        0.008   0.036   0.000   0.045
  171        0.011   0.124   0.000   0.136
  172        0.011   0.123   0.000   0.135
  173        0.006   0.115   0.000   0.121
  174        0.007   0.111   0.000   0.118
  175        0.006   0.115   0.000   0.121
  176        0.007   0.114   0.000   0.121
  177        0.009   0.037   0.000   0.045
  178        0.008   0.036   0.000   0.044
  179        0.011   0.124   0.000   0.136
  180        0.011   0.124   0.000   0.135
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.291  17.355 117.394 137.039

    CHARGE:  cpu time      0.1130: real time      0.1130
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0175: real time      1.0181
    STRESS:  cpu time      7.3412: real time      7.3459
    FORCOR:  cpu time      1.1226: real time      1.1232
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3283.57131  3283.57131  3283.57131
  Ewald  -22960.53837-18057.81075-19557.57614     0.04331     0.01059  1022.89474
  Hartree  8263.47659 10456.62008 10007.45445    -0.05988    -0.06731   518.82431
  E(xc)   -6627.89859 -6631.43070 -6630.92390    -0.00111    -0.00050     4.53528
  Local   -4297.47296-11353.47334 -9391.54847     0.03536     0.08240 -1626.33937
  n-local -2833.51407 -2787.91939 -2795.93897     0.00877    -0.00070   -10.84736
  augment  2444.16326  2422.65169  2420.34661    -0.00295    -0.00710     7.16074
  Kinetic 22733.05938 22672.42332 22670.11675    -0.00626    -0.02159    81.90787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.84656     4.63222     5.50163     0.01723    -0.00420    -1.86379
  in kB       2.91548     2.78655     3.30955     0.01037    -0.00253    -1.12118
  external pressure =        3.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2663.38
      direct lattice vectors                 reciprocal lattice vectors
    11.471765484  0.000014381  0.357167958     0.087247838 -0.000000072 -0.002482690
     0.000015154 15.940265140  0.000073259    -0.000000070  0.062734214 -0.000000291
     0.414820587  0.000067989 14.577815091    -0.002137641 -0.000000314  0.068658213

  length of vectors
    11.477324265 15.940265140 14.583715882     0.087283154  0.062734214  0.068691482


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.163E+02 0.336E+02 0.108E+02   0.148E+02 -.335E+02 -.108E+02   0.162E+01 -.253E+00 -.297E-01   -.493E-03 -.779E-02 0.978E-02
   -.174E+02 -.331E+02 0.118E+02   0.159E+02 0.330E+02 -.118E+02   0.166E+01 0.287E+00 -.657E-01   -.549E-02 0.438E-03 0.896E-02
   -.155E+02 0.332E+02 0.117E+02   0.141E+02 -.331E+02 -.117E+02   0.161E+01 -.238E+00 -.354E-01   -.526E-02 -.664E-02 0.118E-01
   -.175E+02 -.327E+02 0.115E+02   0.160E+02 0.326E+02 -.114E+02   0.165E+01 0.288E+00 -.629E-01   -.445E-02 0.160E-02 0.105E-01
   -.165E+02 0.339E+02 0.111E+02   0.150E+02 -.337E+02 -.111E+02   0.164E+01 -.260E+00 -.482E-01   -.285E-02 -.920E-02 0.723E-02
   -.163E+02 -.328E+02 0.121E+02   0.148E+02 0.326E+02 -.120E+02   0.163E+01 0.283E+00 -.591E-01   -.812E-02 -.467E-03 0.883E-02
   -.157E+02 0.377E+02 0.117E+02   0.142E+02 -.377E+02 -.117E+02   0.158E+01 -.267E+00 -.194E-01   -.443E-02 0.773E-03 0.830E-02
   -.153E+02 -.372E+02 0.112E+02   0.138E+02 0.371E+02 -.112E+02   0.158E+01 0.260E+00 -.911E-02   -.616E-02 -.171E-02 0.839E-02
   -.151E+02 0.376E+02 0.116E+02   0.136E+02 -.375E+02 -.115E+02   0.156E+01 -.271E+00 -.134E-01   -.758E-02 0.192E-02 0.101E-01
   -.158E+02 -.377E+02 0.117E+02   0.143E+02 0.376E+02 -.117E+02   0.158E+01 0.268E+00 -.181E-01   -.458E-02 -.127E-02 0.834E-02
   -.152E+02 0.374E+02 0.112E+02   0.137E+02 -.373E+02 -.112E+02   0.158E+01 -.261E+00 -.879E-02   -.593E-02 0.163E-02 0.930E-02
   -.151E+02 -.376E+02 0.115E+02   0.137E+02 0.375E+02 -.115E+02   0.157E+01 0.274E+00 -.146E-01   -.747E-02 -.201E-02 0.105E-01
   -.175E+02 0.326E+02 0.114E+02   0.160E+02 -.325E+02 -.114E+02   0.165E+01 -.288E+00 -.591E-01   -.452E-02 -.849E-03 0.108E-01
   -.164E+02 -.340E+02 0.111E+02   0.149E+02 0.339E+02 -.111E+02   0.164E+01 0.260E+00 -.474E-01   -.268E-02 0.869E-02 0.723E-02
   -.162E+02 0.328E+02 0.122E+02   0.147E+02 -.327E+02 -.121E+02   0.163E+01 -.284E+00 -.581E-01   -.823E-02 0.814E-03 0.945E-02
   -.162E+02 -.337E+02 0.108E+02   0.148E+02 0.336E+02 -.108E+02   0.162E+01 0.250E+00 -.283E-01   -.816E-03 0.779E-02 0.980E-02
   -.174E+02 0.331E+02 0.118E+02   0.158E+02 -.330E+02 -.118E+02   0.166E+01 -.287E+00 -.621E-01   -.559E-02 0.164E-03 0.786E-02
   -.155E+02 -.334E+02 0.116E+02   0.141E+02 0.332E+02 -.116E+02   0.161E+01 0.237E+00 -.349E-01   -.490E-02 0.654E-02 0.117E-01
   -.162E+02 0.336E+02 0.108E+02   0.148E+02 -.335E+02 -.108E+02   0.162E+01 -.252E+00 -.297E-01   -.623E-03 -.772E-02 0.972E-02
   -.174E+02 -.330E+02 0.118E+02   0.159E+02 0.329E+02 -.118E+02   0.166E+01 0.287E+00 -.654E-01   -.573E-02 0.207E-03 0.879E-02
   -.155E+02 0.332E+02 0.117E+02   0.140E+02 -.330E+02 -.117E+02   0.161E+01 -.236E+00 -.352E-01   -.540E-02 -.661E-02 0.119E-01
   -.175E+02 -.326E+02 0.114E+02   0.160E+02 0.325E+02 -.113E+02   0.165E+01 0.288E+00 -.621E-01   -.449E-02 0.152E-02 0.107E-01
   -.165E+02 0.339E+02 0.112E+02   0.150E+02 -.338E+02 -.112E+02   0.164E+01 -.261E+00 -.492E-01   -.278E-02 -.918E-02 0.699E-02
   -.163E+02 -.328E+02 0.121E+02   0.147E+02 0.326E+02 -.121E+02   0.163E+01 0.284E+00 -.601E-01   -.802E-02 -.633E-03 0.887E-02
   -.157E+02 0.377E+02 0.117E+02   0.142E+02 -.376E+02 -.117E+02   0.158E+01 -.267E+00 -.197E-01   -.482E-02 0.639E-03 0.822E-02
   -.152E+02 -.372E+02 0.112E+02   0.138E+02 0.371E+02 -.111E+02   0.158E+01 0.261E+00 -.956E-02   -.621E-02 -.195E-02 0.860E-02
   -.151E+02 0.376E+02 0.116E+02   0.136E+02 -.375E+02 -.115E+02   0.157E+01 -.272E+00 -.139E-01   -.753E-02 0.195E-02 0.100E-01
   -.157E+02 -.376E+02 0.117E+02   0.143E+02 0.375E+02 -.117E+02   0.158E+01 0.267E+00 -.184E-01   -.473E-02 -.139E-02 0.831E-02
   -.152E+02 0.374E+02 0.112E+02   0.137E+02 -.373E+02 -.112E+02   0.158E+01 -.260E+00 -.888E-02   -.594E-02 0.163E-02 0.938E-02
   -.151E+02 -.376E+02 0.115E+02   0.136E+02 0.375E+02 -.115E+02   0.156E+01 0.274E+00 -.141E-01   -.789E-02 -.197E-02 0.105E-01
   -.175E+02 0.326E+02 0.114E+02   0.160E+02 -.325E+02 -.114E+02   0.165E+01 -.288E+00 -.597E-01   -.422E-02 -.704E-03 0.109E-01
   -.164E+02 -.340E+02 0.111E+02   0.149E+02 0.339E+02 -.111E+02   0.164E+01 0.260E+00 -.471E-01   -.287E-02 0.883E-02 0.697E-02
   -.163E+02 0.328E+02 0.122E+02   0.147E+02 -.327E+02 -.122E+02   0.163E+01 -.284E+00 -.578E-01   -.838E-02 0.758E-03 0.924E-02
   -.162E+02 -.338E+02 0.108E+02   0.148E+02 0.336E+02 -.108E+02   0.162E+01 0.252E+00 -.290E-01   -.926E-03 0.776E-02 0.974E-02
   -.174E+02 0.331E+02 0.118E+02   0.159E+02 -.330E+02 -.118E+02   0.166E+01 -.286E+00 -.617E-01   -.584E-02 -.888E-04 0.784E-02
   -.155E+02 -.333E+02 0.116E+02   0.140E+02 0.332E+02 -.116E+02   0.161E+01 0.237E+00 -.344E-01   -.496E-02 0.635E-02 0.118E-01
   -.806E+02 0.182E+02 -.974E+02   0.107E+03 -.276E+02 0.107E+03   -.265E+02 0.939E+01 -.919E+01   0.728E-02 -.906E-02 -.132E-01
   0.845E+02 0.899E+02 0.649E+02   -.110E+03 -.932E+02 -.810E+02   0.256E+02 0.343E+01 0.161E+02   -.651E-02 0.127E-01 0.429E-02
   -.798E+02 -.185E+02 -.966E+02   0.106E+03 0.281E+02 0.106E+03   -.264E+02 -.956E+01 -.926E+01   0.453E-02 0.710E-02 -.650E-02
   0.848E+02 -.889E+02 0.650E+02   -.110E+03 0.920E+02 -.811E+02   0.255E+02 -.327E+01 0.162E+02   -.580E-02 0.102E-01 -.227E-02
   -.107E+03 0.148E+01 0.620E+02   0.121E+03 0.152E+02 -.778E+02   -.139E+02 -.168E+02 0.159E+02   0.152E-01 -.101E-01 -.992E-02
   -.107E+03 -.308E+01 0.626E+02   0.121E+03 -.135E+02 -.785E+02   -.139E+02 0.168E+02 0.160E+02   -.707E-02 -.142E-01 -.188E-02
   0.113E+03 -.525E+02 -.384E+02   -.127E+03 0.555E+02 0.624E+02   0.137E+02 -.292E+01 -.240E+02   0.653E-02 -.777E-02 0.832E-02
   0.113E+03 0.515E+02 -.381E+02   -.126E+03 -.543E+02 0.621E+02   0.136E+02 0.278E+01 -.240E+02   -.170E-01 -.569E-02 -.263E-02
   -.801E+02 0.183E+02 -.971E+02   0.106E+03 -.279E+02 0.106E+03   -.264E+02 0.947E+01 -.924E+01   0.685E-02 -.125E-01 -.254E-01
   0.849E+02 0.902E+02 0.658E+02   -.110E+03 -.936E+02 -.820E+02   0.255E+02 0.337E+01 0.162E+02   -.700E-02 0.258E-01 0.110E-01
   -.802E+02 -.185E+02 -.963E+02   0.107E+03 0.282E+02 0.105E+03   -.263E+02 -.955E+01 -.926E+01   0.316E-02 0.658E-02 0.138E-01
   0.848E+02 -.890E+02 0.648E+02   -.110E+03 0.922E+02 -.808E+02   0.256E+02 -.338E+01 0.160E+02   -.521E-02 -.835E-03 -.148E-02
   -.107E+03 0.171E+01 0.621E+02   0.121E+03 0.149E+02 -.779E+02   -.139E+02 -.168E+02 0.159E+02   0.603E-02 0.673E-03 -.699E-02
   -.107E+03 -.342E+01 0.630E+02   0.121E+03 -.132E+02 -.790E+02   -.139E+02 0.168E+02 0.159E+02   -.171E-01 -.236E-01 0.287E-02
   0.113E+03 -.523E+02 -.376E+02   -.127E+03 0.553E+02 0.616E+02   0.137E+02 -.291E+01 -.241E+02   0.165E-01 -.118E-01 0.166E-01
   0.113E+03 0.517E+02 -.383E+02   -.126E+03 -.545E+02 0.623E+02   0.136E+02 0.274E+01 -.240E+02   -.832E-02 0.317E-03 0.810E-03
   -.811E+02 0.185E+02 -.972E+02   0.107E+03 -.280E+02 0.106E+03   -.264E+02 0.944E+01 -.919E+01   0.598E-02 -.119E-01 -.213E-01
   0.847E+02 0.904E+02 0.651E+02   -.110E+03 -.937E+02 -.813E+02   0.255E+02 0.340E+01 0.162E+02   -.728E-02 0.219E-01 0.675E-02
   -.801E+02 -.183E+02 -.970E+02   0.106E+03 0.279E+02 0.106E+03   -.264E+02 -.953E+01 -.925E+01   0.451E-02 0.756E-02 0.270E-02
   0.856E+02 -.885E+02 0.652E+02   -.111E+03 0.916E+02 -.813E+02   0.256E+02 -.327E+01 0.161E+02   -.511E-02 -.624E-02 0.810E-03
   -.107E+03 0.120E+01 0.622E+02   0.121E+03 0.156E+02 -.779E+02   -.139E+02 -.169E+02 0.157E+02   0.103E-02 0.357E-02 -.459E-02
   -.107E+03 -.313E+01 0.627E+02   0.121E+03 -.135E+02 -.788E+02   -.138E+02 0.168E+02 0.161E+02   -.131E-01 -.206E-01 0.984E-03
   0.113E+03 -.524E+02 -.381E+02   -.126E+03 0.554E+02 0.621E+02   0.137E+02 -.293E+01 -.241E+02   0.122E-01 -.117E-01 0.126E-01
   0.112E+03 0.513E+02 -.382E+02   -.126E+03 -.542E+02 0.622E+02   0.136E+02 0.283E+01 -.241E+02   -.324E-02 0.192E-02 0.411E-02
   -.811E+02 0.202E+02 -.974E+02   0.108E+03 -.293E+02 0.107E+03   -.265E+02 0.899E+01 -.924E+01   0.552E-02 -.184E-02 0.122E-01
   0.840E+02 0.866E+02 0.651E+02   -.109E+03 -.895E+02 -.812E+02   0.253E+02 0.299E+01 0.162E+02   -.564E-02 -.172E-01 -.191E-02
   -.806E+02 -.201E+02 -.970E+02   0.107E+03 0.291E+02 0.106E+03   -.265E+02 -.900E+01 -.921E+01   0.612E-02 0.357E-02 -.265E-02
   0.844E+02 -.862E+02 0.650E+02   -.110E+03 0.890E+02 -.812E+02   0.252E+02 -.292E+01 0.162E+02   -.630E-02 0.153E-01 0.255E-03
   -.108E+03 -.188E+01 0.626E+02   0.122E+03 0.187E+02 -.786E+02   -.141E+02 -.169E+02 0.160E+02   0.149E-01 -.164E-01 -.945E-02
   -.108E+03 0.204E+01 0.629E+02   0.122E+03 -.188E+02 -.790E+02   -.141E+02 0.168E+02 0.161E+02   0.152E-01 0.165E-01 -.102E-01
   0.113E+03 -.482E+02 -.382E+02   -.126E+03 0.511E+02 0.623E+02   0.135E+02 -.297E+01 -.242E+02   -.173E-01 0.110E-01 -.337E-02
   0.112E+03 0.484E+02 -.383E+02   -.126E+03 -.515E+02 0.625E+02   0.135E+02 0.304E+01 -.242E+02   -.153E-01 -.110E-01 -.123E-02
   -.806E+02 0.201E+02 -.970E+02   0.107E+03 -.292E+02 0.106E+03   -.265E+02 0.901E+01 -.921E+01   0.590E-02 -.357E-02 -.438E-02
   0.843E+02 0.864E+02 0.652E+02   -.110E+03 -.893E+02 -.814E+02   0.253E+02 0.294E+01 0.162E+02   -.639E-02 -.362E-02 0.341E-02
   -.808E+02 -.199E+02 -.966E+02   0.107E+03 0.289E+02 0.106E+03   -.265E+02 -.894E+01 -.922E+01   0.449E-02 0.314E-02 0.848E-02
   0.839E+02 -.865E+02 0.651E+02   -.109E+03 0.894E+02 -.812E+02   0.253E+02 -.298E+01 0.162E+02   -.592E-02 0.205E-01 -.260E-02
   -.108E+03 -.200E+01 0.629E+02   0.122E+03 0.187E+02 -.789E+02   -.141E+02 -.168E+02 0.161E+02   0.161E-01 -.180E-01 -.108E-01
   -.108E+03 0.263E+01 0.628E+02   0.122E+03 -.195E+02 -.787E+02   -.141E+02 0.169E+02 0.159E+02   0.388E-02 0.654E-02 -.554E-02
   0.112E+03 -.483E+02 -.383E+02   -.126E+03 0.514E+02 0.624E+02   0.135E+02 -.307E+01 -.242E+02   -.550E-02 0.653E-02 0.394E-02
   0.113E+03 0.482E+02 -.382E+02   -.126E+03 -.512E+02 0.623E+02   0.135E+02 0.296E+01 -.241E+02   -.199E-01 -.124E-01 -.494E-02
   -.808E+02 0.199E+02 -.967E+02   0.107E+03 -.290E+02 0.106E+03   -.265E+02 0.892E+01 -.922E+01   0.490E-02 -.324E-02 0.101E-01
   0.844E+02 0.863E+02 0.650E+02   -.110E+03 -.891E+02 -.812E+02   0.252E+02 0.293E+01 0.162E+02   -.649E-02 -.169E-01 0.505E-03
   -.811E+02 -.202E+02 -.974E+02   0.108E+03 0.293E+02 0.107E+03   -.265E+02 -.901E+01 -.924E+01   0.523E-02 0.117E-02 0.151E-01
   0.842E+02 -.864E+02 0.652E+02   -.109E+03 0.892E+02 -.813E+02   0.253E+02 -.294E+01 0.162E+02   -.618E-02 0.443E-02 0.314E-02
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   0.705E+01 0.168E+02 -.240E+01   -.679E+01 -.152E+02 0.324E+01   -.259E+00 -.133E+01 -.775E+00   -.222E-02 -.522E-02 0.134E-02
   0.643E+01 -.193E+02 -.199E+01   -.620E+01 0.178E+02 0.284E+01   -.246E+00 0.140E+01 -.795E+00   0.467E-04 -.287E-02 -.972E-03
   0.655E+01 0.196E+02 -.198E+01   -.631E+01 -.180E+02 0.280E+01   -.256E+00 -.139E+01 -.781E+00   0.185E-02 0.411E-02 -.331E-02
   0.656E+01 -.194E+02 -.194E+01   -.631E+01 0.178E+02 0.277E+01   -.284E+00 0.142E+01 -.774E+00   -.175E-02 -.439E-03 -.129E-02
   0.647E+01 0.197E+02 -.205E+01   -.625E+01 -.181E+02 0.282E+01   -.228E+00 -.140E+01 -.728E+00   0.115E-02 0.298E-02 -.235E-02
   0.664E+01 -.195E+02 -.153E+01   -.638E+01 0.180E+02 0.237E+01   -.270E+00 0.136E+01 -.788E+00   -.133E-02 -.137E-02 0.130E-02
   0.642E+01 0.194E+02 -.222E+01   -.622E+01 -.179E+02 0.300E+01   -.212E+00 -.138E+01 -.741E+00   0.248E-02 0.260E-02 -.290E-02
   0.644E+01 -.195E+02 -.221E+01   -.622E+01 0.180E+02 0.298E+01   -.215E+00 0.138E+01 -.739E+00   0.249E-02 -.273E-02 -.177E-02
   0.650E+01 0.194E+02 -.195E+01   -.625E+01 -.179E+02 0.277E+01   -.279E+00 -.142E+01 -.771E+00   -.158E-02 0.552E-03 -.197E-02
   0.650E+01 -.196E+02 -.195E+01   -.628E+01 0.181E+02 0.277E+01   -.246E+00 0.139E+01 -.786E+00   0.233E-02 -.469E-02 -.390E-02
   0.663E+01 0.195E+02 -.148E+01   -.637E+01 -.180E+02 0.231E+01   -.276E+00 -.137E+01 -.790E+00   -.122E-02 0.253E-02 0.136E-02
   0.643E+01 -.197E+02 -.210E+01   -.621E+01 0.182E+02 0.287E+01   -.225E+00 0.140E+01 -.723E+00   0.667E-03 -.348E-02 -.287E-02
   0.641E+01 0.193E+02 -.196E+01   -.617E+01 -.178E+02 0.281E+01   -.241E+00 -.138E+01 -.801E+00   0.593E-03 0.323E-02 -.857E-03
   0.708E+01 -.168E+02 -.242E+01   -.682E+01 0.152E+02 0.326E+01   -.262E+00 0.134E+01 -.771E+00   -.201E-02 0.463E-02 0.698E-03
   0.727E+01 0.168E+02 -.229E+01   -.696E+01 -.153E+02 0.313E+01   -.316E+00 -.135E+01 -.795E+00   -.256E-02 -.465E-02 -.115E-02
   0.721E+01 -.167E+02 -.226E+01   -.691E+01 0.152E+02 0.311E+01   -.309E+00 0.134E+01 -.802E+00   -.270E-02 0.543E-02 -.999E-03
   0.740E+01 0.170E+02 -.180E+01   -.709E+01 -.154E+02 0.266E+01   -.334E+00 -.136E+01 -.813E+00   -.367E-02 -.478E-02 0.978E-03
   0.740E+01 -.169E+02 -.185E+01   -.708E+01 0.154E+02 0.272E+01   -.333E+00 0.136E+01 -.811E+00   -.316E-02 0.400E-02 0.647E-03
   0.707E+01 0.168E+02 -.240E+01   -.681E+01 -.153E+02 0.324E+01   -.264E+00 -.133E+01 -.776E+00   -.221E-02 -.493E-02 0.100E-02
   0.640E+01 -.193E+02 -.197E+01   -.616E+01 0.178E+02 0.283E+01   -.240E+00 0.138E+01 -.801E+00   0.239E-03 -.255E-02 -.679E-03
   0.656E+01 0.196E+02 -.197E+01   -.632E+01 -.180E+02 0.279E+01   -.259E+00 -.140E+01 -.784E+00   0.201E-02 0.398E-02 -.309E-02
   0.657E+01 -.194E+02 -.194E+01   -.631E+01 0.179E+02 0.277E+01   -.289E+00 0.142E+01 -.771E+00   -.184E-02 -.929E-03 -.148E-02
   0.645E+01 0.197E+02 -.206E+01   -.623E+01 -.181E+02 0.283E+01   -.225E+00 -.141E+01 -.725E+00   0.982E-03 0.327E-02 -.288E-02
   0.662E+01 -.195E+02 -.152E+01   -.637E+01 0.180E+02 0.236E+01   -.269E+00 0.136E+01 -.791E+00   -.150E-02 -.140E-02 0.127E-02
   0.643E+01 0.194E+02 -.220E+01   -.622E+01 -.179E+02 0.297E+01   -.214E+00 -.137E+01 -.743E+00   0.209E-02 0.228E-02 -.246E-02
 -----------------------------------------------------------------------------------------------
   0.366E+00 0.111E-01 0.710E+02   -.393E-12 0.192E-12 0.138E-13   0.437E+00 -.669E-02 -.732E+02   -.292E+00 -.368E-03 0.231E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55195      3.53388      2.20857         0.073593     -0.115332      0.029630
      4.49495      1.77892      4.72863         0.046765      0.134698     -0.043685
      1.68960      3.53025      7.07046         0.034018     -0.066872      0.001738
      4.63116      1.77805      9.58648         0.056805      0.149663      0.007095
      1.83048      3.53227     11.92798         0.036486     -0.090231     -0.034730
      4.77071      1.78083     14.44788         0.009393      0.105859     -0.004154
      1.56020      8.85471      2.20981         0.017943     -0.133284     -0.027959
      4.49769      7.08662      4.73050         0.017260      0.106082     -0.012138
      1.69825      8.85476      7.06952         0.010318     -0.138240      0.017115
      4.63540      7.08566      9.58796         0.024566      0.137246     -0.023501
      1.83705      8.85377     11.92998         0.018258     -0.109173     -0.007824
      4.77380      7.08559     14.44772         0.008316      0.137451      0.016338
      1.55579     14.16211      2.20847         0.058014     -0.145273      0.005681
      4.49078     12.40806      4.72833         0.035436      0.089018     -0.031350
      1.69525     14.15964      7.07002         0.006514     -0.108188     -0.007581
      4.62726     12.40662      9.58693         0.075911      0.111039      0.028216
      1.83431     14.16154     11.92844         0.047231     -0.136787     -0.040975
      4.76495     12.41004     14.44867         0.034193      0.068591     -0.002192
      7.28783      3.53377      2.38714         0.072491     -0.113235      0.029721
     10.23082      1.77897      4.90719         0.048054      0.131230     -0.042621
      7.42551      3.53022      7.24910         0.034772     -0.064908      0.000813
     10.36712      1.77816      9.76499         0.056378      0.146579      0.008986
      7.56638      3.53231     12.10653         0.035733     -0.091520     -0.036321
     10.50668      1.78089     14.62649         0.005578      0.105175     -0.005203
      7.29616      8.85469      2.38845         0.015897     -0.132343     -0.029869
     10.23367      7.08668      4.90891         0.016225      0.103965     -0.008341
      7.43418      8.85476      7.24794         0.009295     -0.137814      0.021708
     10.37148      7.08572      9.76658         0.020184      0.133244     -0.022968
      7.57308      8.85375     12.10852         0.013798     -0.108390     -0.007356
     10.50974      7.08560     14.62632         0.004962      0.137352      0.017302
      7.29170     14.16207      2.38704         0.057347     -0.144028      0.006344
     10.22666     12.40796      4.90700         0.035414      0.089326     -0.035433
      7.43108     14.15956      7.24865         0.008282     -0.105442     -0.009140
     10.36326     12.40653      9.76537         0.073623      0.114778      0.031558
      7.57015     14.16159     12.10702         0.049131     -0.136875     -0.041307
     10.50088     12.41008     14.62720         0.033383      0.065988     -0.000150
      1.46900      3.74829      3.97876        -0.059905     -0.061924     -0.047593
      1.59768      1.79476      1.78362         0.010104      0.085038      0.056354
      4.26275      1.57100      1.64144        -0.048156      0.076248     -0.092894
      4.54287      3.51983      4.30016        -0.002084     -0.130214      0.061626
     11.45425      0.59165      4.49488        -0.021103     -0.127211      0.047952
      2.77600      4.71600      1.79681         0.003306      0.117902      0.019924
      0.10601      4.17837      1.36969         0.005952      0.044073      0.031725
      3.04043      1.13937      3.89240         0.034800     -0.044482     -0.043642
      1.60351      3.74418      8.83953        -0.048325     -0.069497     -0.043768
      1.73807      1.79450      6.64220        -0.031719      0.055270      0.031630
      4.39988      1.56850      6.49843        -0.015940      0.081006     -0.084328
      4.67624      3.52031      9.16406         0.001719     -0.134542      0.054448
     11.59007      0.59088      9.35401        -0.010020     -0.131025      0.040161
      2.91077      4.71402      6.65931         0.021538      0.116059      0.008060
      0.24125      4.17723      6.23250         0.019955      0.039615     -0.034757
      3.17958      1.14052      8.74820         0.018452     -0.041331      0.004962
      1.74206      3.74813     13.69590         0.020074     -0.088288     -0.054153
      1.87690      1.79511     11.49933         0.008769      0.063555      0.056617
      4.54184      1.56983     11.35836        -0.070355      0.064151     -0.078013
      4.82056      3.52072     14.02171        -0.078381     -0.150474      0.021056
     11.72832      0.59204     14.21784        -0.003083     -0.074106      0.007643
      3.05090      4.71644     11.51271         0.017897      0.091765      0.020537
      0.38040      4.17861     11.09195         0.021003      0.040871     -0.015398
      3.31607      1.13887     13.61031         0.054944     -0.024676     -0.036055
      1.47420      9.08031      3.97828        -0.044568     -0.095521     -0.072745
      1.61290      7.11493      1.78090         0.015309      0.089638      0.071803
      4.27252      6.86139      1.64012        -0.061806      0.095518     -0.091396
      4.55245      8.82506      4.29971        -0.019503     -0.092857      0.056411
     11.46128      5.90624      4.49352        -0.009640     -0.075688      0.034613
      2.78696     10.03561      1.79388        -0.009849      0.086043      0.036448
      0.10558      9.50193      1.37380         0.057186      0.026208     -0.002127
      3.04326      6.43791      3.89415         0.055374     -0.023848     -0.025993
      1.61187      9.07905      8.83966        -0.061541     -0.093973     -0.090459
      1.75045      7.11485      6.64165        -0.006135      0.094905      0.055669
      4.40839      6.85834      6.49915        -0.034577      0.104558     -0.092291
      4.68818      8.82558      9.15892         0.018207     -0.089575      0.074541
     11.59820      5.90465      9.35065        -0.009714     -0.087668      0.038587
      2.92588     10.03488      6.65654        -0.002940      0.031602      0.005218
      0.24568      9.50399      6.23182         0.055216      0.022738     -0.011946
      3.18100      6.43869      8.75208         0.053323     -0.028323     -0.003099
      1.74805      9.08248     13.69860        -0.038857     -0.104796     -0.091331
      1.89178      7.11526     11.49955        -0.016699      0.090762      0.056521
      4.54968      6.86062     11.35670        -0.049633      0.093055     -0.073469
      4.82556      8.82550     14.01980        -0.001843     -0.093305      0.057255
     11.73707      5.90523     14.21314        -0.002997     -0.026009      0.004086
      3.06476     10.03390     11.51481        -0.006956      0.078141      0.032046
      0.38280      9.50262     11.09374         0.053072      0.024832     -0.029117
      3.32104      6.43647     13.61014         0.056451     -0.023705     -0.014238
      1.46672     14.37051      3.98031        -0.069980     -0.065703     -0.078627
      1.60114     12.42010      1.78581        -0.001755      0.132733      0.053196
      4.26409     12.19550      1.63978        -0.044585      0.070943     -0.044227
      4.53720     14.14528      4.29947         0.013829     -0.063651      0.058273
     11.44725     11.22395      4.49192         0.016786     -0.089228      0.019375
      2.77878     15.34949      1.79769        -0.008920      0.130485      0.039186
      0.10422     14.79962      1.36988         0.018992      0.041650      0.009481
      3.04080     11.76139      3.89224         0.023261     -0.039571     -0.012593
      1.60236     14.36962      8.84148        -0.047892     -0.077026     -0.096624
      1.74494     12.41943      6.64375        -0.072191      0.153168      0.025819
      4.40275     12.19194      6.49640         0.014131      0.086395     -0.054963
      4.67328     14.14516      9.16184         0.008415     -0.074260      0.054476
     11.58706     11.22451      9.35365         0.007562     -0.120535      0.017576
      2.91728     15.34821      6.66120        -0.005225      0.078816      0.009873
      0.24055     14.80168      6.23207         0.059243      0.023151     -0.038770
      3.18164     11.76206      8.74829        -0.002367     -0.047981      0.022377
      1.73952     14.37189     13.69846        -0.017148     -0.079837     -0.089495
      1.88246     12.42047     11.49971        -0.000942      0.134802      0.063259
      4.54446     12.19145     11.35660        -0.061016      0.061431     -0.037742
      4.81355     14.14581     14.01993        -0.029924     -0.056346      0.034170
     11.72200     11.22626     14.21561         0.018794     -0.111032      0.008099
      3.05799     15.34873     11.51644        -0.021089      0.119745      0.044462
      0.38000     14.80150     11.09198         0.034623      0.043736     -0.038179
      3.31647     11.76306     13.61077         0.021851     -0.039518     -0.036586
      7.20488      3.74828      4.15732        -0.061892     -0.061046     -0.046908
      7.33354      1.79472      1.96217         0.009860      0.084548      0.056359
      9.99861      1.57099      1.82008        -0.046787      0.077157     -0.094388
     10.27878      3.51986      4.47879        -0.003312     -0.131300      0.060612
      5.71830      0.59165      4.31640        -0.019493     -0.124299      0.045999
      8.51186      4.71590      1.97535         0.002927      0.120024      0.020518
      5.84186      4.17834      1.54829         0.006582      0.044205      0.027462
      8.77626      1.13935      4.07094         0.035791     -0.043373     -0.040320
      7.33944      3.74414      9.01802        -0.050871     -0.068425     -0.039125
      7.47399      1.79469      6.82080        -0.030712      0.050058      0.031415
     10.13579      1.56845      6.67707        -0.016599      0.081170     -0.086308
     10.41225      3.52026      9.34253        -0.000043     -0.132008      0.053488
      5.85418      0.59084      9.17536        -0.010687     -0.132820      0.040751
      8.64666      4.71391      6.83793         0.022679      0.120153      0.008436
      5.97723      4.17715      6.41118         0.017309      0.041276     -0.038979
      8.91551      1.14057      8.92676         0.018279     -0.041293      0.006140
      7.47803      3.74809     13.87437         0.019574     -0.087973     -0.052067
      7.61260      1.79518     11.67783         0.012412      0.061468      0.057561
     10.27783      1.56996     11.53697        -0.072619      0.063848     -0.078876
     10.55647      3.52080     14.20040        -0.080678     -0.152276      0.020323
      5.99253      0.59208     14.03929        -0.003931     -0.075239      0.007760
      8.78672      4.71647     11.69127         0.018368      0.091934      0.019592
      6.11621      4.17867     11.27062         0.022028      0.040656     -0.015605
      9.05187      1.13885     13.78889         0.057446     -0.023267     -0.037389
      7.21007      9.08027      4.15684        -0.043720     -0.095408     -0.071125
      7.34875      7.11504      1.95949         0.014843      0.086844      0.071080
     10.00838      6.86136      1.81887        -0.062493      0.095608     -0.094305
     10.28835      8.82510      4.47828        -0.019101     -0.091685      0.056446
      5.72541      5.90635      4.31486        -0.009634     -0.079224      0.036763
      8.52280     10.03555      1.97245        -0.008631      0.086250      0.036018
      5.84146      9.50189      1.55248         0.057138      0.026710     -0.005993
      8.77906      6.43786      4.07285         0.055824     -0.024000     -0.030506
      7.34787      9.07899      9.01819        -0.067494     -0.091150     -0.089538
      7.48622      7.11492      6.82020        -0.002176      0.090738      0.056506
     10.14450      6.85841      6.67776        -0.040409      0.102967     -0.093108
     10.42421      8.82549      9.33763         0.013344     -0.089853      0.071783
      5.86225      5.90463      9.17205        -0.010048     -0.088487      0.039370
      8.66166     10.03495      6.83525        -0.001329      0.030936      0.002720
      5.98156      9.50398      6.41046         0.054697      0.023123     -0.015936
      8.91685      6.43871      8.93073         0.055601     -0.027777     -0.004564
      7.48397      9.08248     13.87711        -0.041710     -0.103423     -0.089606
      7.62769      7.11543     11.67812        -0.016373      0.086772      0.055640
     10.28555      6.86057     11.53538        -0.047931      0.094081     -0.076111
     10.56156      8.82556     14.19840        -0.004612     -0.096328      0.056144
      6.00119      5.90526     14.03448        -0.002872     -0.028222      0.005075
      8.80059     10.03387     11.69333        -0.004959      0.077834      0.030353
      6.11863      9.50256     11.27239         0.054000      0.025744     -0.031975
      9.05682      6.43642     13.78869         0.058871     -0.022578     -0.012827
      7.20257     14.37056      4.15890        -0.073132     -0.064354     -0.078326
      7.33701     12.42002      1.96437        -0.001774      0.133338      0.053496
      9.99995     12.19546      1.81847        -0.044371      0.071225     -0.047933
     10.27316     14.14516      4.47802         0.013157     -0.063911      0.058078
      5.71133     11.22400      4.31335         0.017549     -0.092826      0.019933
      8.51467     15.34953      1.97628        -0.009565      0.129699      0.039398
      5.84003     14.79966      1.54848         0.020485      0.040936      0.008891
      8.77669     11.76137      4.07079         0.022902     -0.040032     -0.011464
      7.33817     14.36963      9.02006        -0.045605     -0.078077     -0.097425
      7.48090     12.41939      6.82239        -0.076017      0.155173      0.023588
     10.13854     12.19189      6.67492         0.017654      0.087483     -0.053574
     10.40908     14.14541      9.34033         0.009987     -0.080309      0.056369
      5.85107     11.22471      9.17500         0.009143     -0.122656      0.018285
      8.65317     15.34823      6.83971        -0.007573      0.076809      0.010867
      5.97638     14.80171      6.41067         0.059479      0.023111     -0.036308
      8.91740     11.76199      8.92679         0.001540     -0.046234      0.025768
      7.47549     14.37185     13.87698        -0.019405     -0.078909     -0.087351
      7.61833     12.42058     11.67832        -0.000051      0.131781      0.062881
     10.28040     12.19147     11.53534        -0.062979      0.060523     -0.043234
     10.54947     14.14586     14.19852        -0.031695     -0.057440      0.034165
      5.98612     11.22638     14.03704         0.019822     -0.115390      0.008759
      8.79387     15.34871     11.69499        -0.020901      0.122579      0.044728
      6.11592     14.80149     11.27053         0.033077      0.044292     -0.039269
      9.05233     11.76308     13.78930         0.022768     -0.039707     -0.035923
     11.57632      4.36566      4.99401        -0.001469     -0.110294      0.005555
      2.89846      0.95127      2.29613        -0.036911      0.058932      0.026021
     11.71245      4.36458      9.85390        -0.016977     -0.100129      0.004832
      3.03663      0.94963      7.15374        -0.019861      0.076096      0.024345
     11.85286      4.36596     14.71093        -0.006584     -0.086750      0.018336
      3.17639      0.95088     12.01406        -0.004158      0.063993      0.019914
     11.57578      9.68542      4.99304        -0.009897     -0.112270      0.032964
      2.90198      6.25598      2.29792        -0.017151      0.103751      0.012483
     11.71314      9.68454      9.85464        -0.015841     -0.105481      0.015358
      3.03835      6.25429      7.15660        -0.029521      0.110453      0.027429
     11.84946      9.68617     14.71331        -0.027706     -0.112925      0.026588
      3.17942      6.25491     12.01405        -0.008368      0.117757      0.034417
     11.57288     14.98923      4.99274        -0.010922     -0.054894      0.026332
      2.90124     11.57568      2.29702        -0.018797      0.097441      0.007353
     11.70958     14.98920      9.85301        -0.035217     -0.057977      0.023442
      3.04161     11.57427      7.15450        -0.008673      0.090159      0.012467
     11.84778     14.99088     14.71053        -0.017483     -0.084686      0.024209
      3.17995     11.57456     12.01507        -0.004471      0.111762      0.005886
      5.84039      4.36569      4.81547         0.000222     -0.110213      0.004954
      8.63436      0.95134      2.47475        -0.038216      0.056122      0.023905
      5.97657      4.36452      9.67539        -0.017756     -0.099023      0.002011
      8.77249      0.94960      7.33235        -0.019186      0.077514      0.022821
      6.11706      4.36592     14.53220        -0.009318     -0.086276      0.022020
      8.91228      0.95096     12.19253        -0.005480      0.063583      0.021635
      5.83989      9.68530      4.81437        -0.010925     -0.107233      0.036609
      8.63771      6.25595      2.47645        -0.014126      0.102403      0.017205
      5.97724      9.68478      9.67607        -0.015345     -0.114097      0.012827
      8.77425      6.25426      7.33519        -0.027651      0.113352      0.025907
      6.11354      9.68619     14.53473        -0.026942     -0.113943      0.026892
      8.91527      6.25492     12.19256        -0.008022      0.117939      0.036188
      5.83689     14.98943      4.81428        -0.007496     -0.063270      0.022741
      8.63709     11.57558      2.47562        -0.018686      0.098446      0.003788
      5.97368     14.98909      9.67436        -0.035487     -0.053879      0.025925
      8.77749     11.57435      7.33299        -0.009353      0.086602      0.016593
      6.11191     14.99086     14.53191        -0.017231     -0.084734      0.024619
      8.91577     11.57439     12.19359        -0.002296      0.119785      0.005930
 -----------------------------------------------------------------------------------
    total drift:                                0.511459      0.003994     -2.007720


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.59956590 eV

  energy  without entropy=    -2067.59956587  energy(sigma->0) =    -2067.59956588

 d Force =-0.4418718E-02[-0.783E-02,-0.101E-02]  d Energy = 0.9175332E-02-0.136E-01
 d Force =-0.4149466E+02[-0.415E+02,-0.415E+02]  d Ewald  =-0.9443250E+02 0.529E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8813: real time      2.8828


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0799
    FEWALD:  cpu time      0.0112: real time      0.0112
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23800.45 KBytes
  max/ min on nodes  :       5950.69       5949.53

    ORTHCH:  cpu time      0.8318: real time      0.8326
     LOOP+:  cpu time    118.1748: real time    118.4034


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1098: real time      1.1102
    SETDIJ:  cpu time      1.7445: real time      1.7454
     EDDAV:  cpu time     12.1127: real time     12.1202
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3483: real time      0.3483
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.3174: real time     15.3263

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.4629270E-03  (-0.1722490E-01)
 number of electron    1296.0000058 magnetization     144.0000009
 augmentation part      230.4849292 magnetization     101.7977137

 Broyden mixing:
  rms(total) = 0.29008E-01    rms(broyden)= 0.28973E-01
  rms(prec ) = 0.30763E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3282.57184786
  Ewald energy   TEWEN  =    -60562.58455514
  -Hartree energ DENC   =    -28727.53259911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.27094848
  PAW double counting   =    189525.92563337  -190400.65862605
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7864.89477872
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60009477 eV

  energy without entropy =    -2067.60009474  energy(sigma->0) =    -2067.60009476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1251: real time      1.1400
    SETDIJ:  cpu time      1.7577: real time      1.7586
    EDDIAG:  cpu time      2.3163: real time      2.3182
  RMM-DIIS:  cpu time      8.4449: real time      8.4526
    ORTHCH:  cpu time      0.6336: real time      0.6337
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3466: real time      0.3473
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6268: real time     14.6528

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) : 0.8705233E-03  (-0.4708818E-03)
 number of electron    1296.0000058 magnetization     144.0000009
 augmentation part      230.4475339 magnetization     101.8055019

 Broyden mixing:
  rms(total) = 0.19349E-01    rms(broyden)= 0.19324E-01
  rms(prec ) = 0.19924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5630
  0.5630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3282.57184786
  Ewald energy   TEWEN  =    -60562.58455514
  -Hartree energ DENC   =    -28733.04547738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.65029163
  PAW double counting   =    189563.68659220  -190438.51924051
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7859.66071745
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59922425 eV

  energy without entropy =    -2067.59922422  energy(sigma->0) =    -2067.59922424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1246: real time      1.1385
    SETDIJ:  cpu time      1.7588: real time      1.7596
    EDDIAG:  cpu time      2.3481: real time      2.3496
  RMM-DIIS:  cpu time      8.4942: real time      8.5020
    ORTHCH:  cpu time      0.6233: real time      0.6234
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3453: real time      0.3460
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.6968: real time     14.7215

 eigenvalue-minimisations  :  3617
 total energy-change (2. order) :-0.2165033E-03  (-0.1580724E-03)
 number of electron    1296.0000058 magnetization     144.0000009
 augmentation part      230.4616420 magnetization     101.7972486

 Broyden mixing:
  rms(total) = 0.15379E-01    rms(broyden)= 0.15348E-01
  rms(prec ) = 0.15827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  1.0594  0.4213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3282.57184786
  Ewald energy   TEWEN  =    -60562.58455514
  -Hartree energ DENC   =    -28734.56179574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.75852820
  PAW double counting   =    189572.97018024  -190447.70811014
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7858.34757057
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59944075 eV

  energy without entropy =    -2067.59944072  energy(sigma->0) =    -2067.59944074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1386
    SETDIJ:  cpu time      1.7520: real time      1.7525
    EDDIAG:  cpu time      2.3230: real time      2.3250
  RMM-DIIS:  cpu time      7.7971: real time      7.8037
    ORTHCH:  cpu time      0.6283: real time      0.6284
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     13.6244: real time     13.6492

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.4061648E-04  (-0.4890003E-04)
 number of electron    1296.0000058 magnetization     144.0000009
 augmentation part      230.4616420 magnetization     101.7972486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3282.57184786
  Ewald energy   TEWEN  =    -60562.58455514
  -Hartree energ DENC   =    -28735.63347066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.75740907
  PAW double counting   =    189579.53963692  -190454.33968599
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -7857.21269796
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.59948137 eV

  energy without entropy =    -2067.59948134  energy(sigma->0) =    -2067.59948135


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6175       2 -54.6182       3 -54.6177       4 -54.6199       5 -54.6180
       6 -54.6210       7 -54.6192       8 -54.6177       9 -54.6195      10 -54.6190
      11 -54.6176      12 -54.6196      13 -54.6204      14 -54.6179      15 -54.6210
      16 -54.6173      17 -54.6182      18 -54.6177      19 -54.6174      20 -54.6181
      21 -54.6175      22 -54.6200      23 -54.6181      24 -54.6212      25 -54.6192
      26 -54.6178      27 -54.6194      28 -54.6192      29 -54.6176      30 -54.6197
      31 -54.6203      32 -54.6178      33 -54.6210      34 -54.6174      35 -54.6181
      36 -54.6176      37 -76.9612      38 -76.8250      39 -76.9645      40 -76.8220
      41 -77.2664      42 -77.2752      43 -76.8244      44 -76.8063      45 -76.9669
      46 -76.8359      47 -76.9687      48 -76.8210      49 -77.2660      50 -77.2803
      51 -76.8140      52 -76.8173      53 -76.9703      54 -76.8333      55 -76.9614
      56 -76.8292      57 -77.2720      58 -77.2789      59 -76.8114      60 -76.8016
      61 -76.9743      62 -76.8245      63 -76.9657      64 -76.8274      65 -77.2834
      66 -77.2824      67 -76.7931      68 -76.7913      69 -76.9661      70 -76.8241
      71 -76.9709      72 -76.8234      73 -77.2821      74 -77.2839      75 -76.7963
      76 -76.7945      77 -76.9706      78 -76.8267      79 -76.9731      80 -76.8246
      81 -77.2838      82 -77.2839      83 -76.7915      84 -76.7960      85 -76.9626
      86 -76.8220      87 -76.9674      88 -76.8327      89 -77.2789      90 -77.2659
      91 -76.8169      92 -76.8110      93 -76.9643      94 -76.8278      95 -76.9694
      96 -76.8272      97 -77.2765      98 -77.2712      99 -76.8004     100 -76.8257
     101 -76.9683     102 -76.8211     103 -76.9629     104 -76.8354     105 -77.2804
     106 -77.2669     107 -76.8060     108 -76.8137     109 -76.9611     110 -76.8252
     111 -76.9645     112 -76.8221     113 -77.2672     114 -77.2752     115 -76.8241
     116 -76.8060     117 -76.9673     118 -76.8366     119 -76.9683     120 -76.8216
     121 -77.2660     122 -77.2804     123 -76.8142     124 -76.8172     125 -76.9709
     126 -76.8335     127 -76.9612     128 -76.8294     129 -77.2717     130 -77.2792
     131 -76.8114     132 -76.8008     133 -76.9748     134 -76.8252     135 -76.9653
     136 -76.8276     137 -77.2836     138 -77.2829     139 -76.7929     140 -76.7910
     141 -76.9653     142 -76.8243     143 -76.9700     144 -76.8246     145 -77.2814
     146 -77.2840     147 -76.7963     148 -76.7939     149 -76.9707     150 -76.8275
     151 -76.9730     152 -76.8244     153 -77.2835     154 -77.2849     155 -76.7910
     156 -76.7953     157 -76.9621     158 -76.8218     159 -76.9665     160 -76.8328
     161 -77.2787     162 -77.2655     163 -76.8162     164 -76.8110     165 -76.9647
     166 -76.8282     167 -76.9702     168 -76.8259     169 -77.2767     170 -77.2708
     171 -76.8002     172 -76.8251     173 -76.9685     174 -76.8211     175 -76.9616
     176 -76.8354     177 -77.2809     178 -77.2666     179 -76.8061     180 -76.8133
     181 -89.8732     182 -89.8750     183 -89.8727     184 -89.8700     185 -89.8597
     186 -89.8770     187 -89.8693     188 -89.8714     189 -89.8718     190 -89.8687
     191 -89.8685     192 -89.8698     193 -89.8776     194 -89.8720     195 -89.8747
     196 -89.8610     197 -89.8692     198 -89.8738     199 -89.8740     200 -89.8745
     201 -89.8729     202 -89.8700     203 -89.8603     204 -89.8775     205 -89.8697
     206 -89.8719     207 -89.8725     208 -89.8696     209 -89.8696     210 -89.8698
     211 -89.8775     212 -89.8717     213 -89.8750     214 -89.8603     215 -89.8695
     216 -89.8738



 E-fermi :   1.1815     XC(G=0): -10.3514     alpha+bet : -9.3829

 Fermi energy:         1.1814852391

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6437      1.00000
      2     -19.5058      1.00000
      3     -19.4942      1.00000
      4     -19.4729      1.00000
      5     -19.4652      1.00000
      6     -19.3981      1.00000
      7     -19.3980      1.00000
      8     -19.3600      1.00000
      9     -19.3512      1.00000
     10     -19.3496      1.00000
     11     -19.3420      1.00000
     12     -19.3399      1.00000
     13     -19.3395      1.00000
     14     -19.3298      1.00000
     15     -19.3297      1.00000
     16     -19.3196      1.00000
     17     -19.3194      1.00000
     18     -19.2785      1.00000
     19     -19.2783      1.00000
     20     -19.2628      1.00000
     21     -19.2627      1.00000
     22     -19.2547      1.00000
     23     -19.2545      1.00000
     24     -19.2187      1.00000
     25     -19.2185      1.00000
     26     -19.2122      1.00000
     27     -19.2119      1.00000
     28     -19.1911      1.00000
     29     -19.1828      1.00000
     30     -19.1795      1.00000
     31     -19.1790      1.00000
     32     -19.1730      1.00000
     33     -19.1682      1.00000
     34     -19.1649      1.00000
     35     -19.1606      1.00000
     36     -19.1201      1.00000
     37     -18.3542      1.00000
     38     -18.3469      1.00000
     39     -18.3258      1.00000
     40     -18.3224      1.00000
     41     -18.3215      1.00000
     42     -18.3162      1.00000
     43     -18.2700      1.00000
     44     -18.2457      1.00000
     45     -18.2456      1.00000
     46     -18.2407      1.00000
     47     -18.2406      1.00000
     48     -18.2347      1.00000
     49     -18.2346      1.00000
     50     -18.2307      1.00000
     51     -18.2304      1.00000
     52     -18.2166      1.00000
     53     -18.2165      1.00000
     54     -18.2129      1.00000
     55     -18.2118      1.00000
     56     -18.2115      1.00000
     57     -18.2079      1.00000
     58     -18.1643      1.00000
     59     -18.1642      1.00000
     60     -18.1445      1.00000
     61     -18.1444      1.00000
     62     -18.1411      1.00000
     63     -18.1392      1.00000
     64     -18.1251      1.00000
     65     -18.1250      1.00000
     66     -18.1204      1.00000
     67     -18.1202      1.00000
     68     -18.0604      1.00000
     69     -18.0547      1.00000
     70     -18.0471      1.00000
     71     -18.0470      1.00000
     72     -18.0361      1.00000
     73     -18.0349      1.00000
     74     -18.0156      1.00000
     75     -17.9940      1.00000
     76     -17.9940      1.00000
     77     -17.9900      1.00000
     78     -17.9899      1.00000
     79     -17.9610      1.00000
     80     -17.9607      1.00000
     81     -17.9566      1.00000
     82     -17.9560      1.00000
     83     -17.9515      1.00000
     84     -17.9362      1.00000
     85     -17.9361      1.00000
     86     -17.9338      1.00000
     87     -17.9316      1.00000
     88     -17.9289      1.00000
     89     -17.9282      1.00000
     90     -17.9130      1.00000
     91     -17.9127      1.00000
     92     -17.9095      1.00000
     93     -17.9094      1.00000
     94     -17.9087      1.00000
     95     -17.9071      1.00000
     96     -17.9062      1.00000
     97     -17.9056      1.00000
     98     -17.9052      1.00000
     99     -17.9013      1.00000
    100     -17.8991      1.00000
    101     -17.8989      1.00000
    102     -17.8962      1.00000
    103     -17.8960      1.00000
    104     -17.8849      1.00000
    105     -17.8819      1.00000
    106     -17.8809      1.00000
    107     -17.8806      1.00000
    108     -17.8798      1.00000
    109     -17.8780      1.00000
    110     -17.8770      1.00000
    111     -17.8765      1.00000
    112     -17.8739      1.00000
    113     -17.8681      1.00000
    114     -17.8580      1.00000
    115     -17.8551      1.00000
    116     -17.8527      1.00000
    117     -17.8516      1.00000
    118     -17.8508      1.00000
    119     -17.8328      1.00000
    120     -17.8327      1.00000
    121     -17.8295      1.00000
    122     -17.8258      1.00000
    123     -17.8221      1.00000
    124     -17.8209      1.00000
    125     -17.8201      1.00000
    126     -17.8201      1.00000
    127     -17.8181      1.00000
    128     -17.8178      1.00000
    129     -17.8168      1.00000
    130     -17.8159      1.00000
    131     -17.8148      1.00000
    132     -17.8123      1.00000
    133     -17.8108      1.00000
    134     -17.7924      1.00000
    135     -17.7920      1.00000
    136     -17.7850      1.00000
    137     -17.7849      1.00000
    138     -17.7797      1.00000
    139     -17.7796      1.00000
    140     -17.7719      1.00000
    141     -17.7688      1.00000
    142     -17.7688      1.00000
    143     -17.7649      1.00000
    144     -17.7333      1.00000
    145      -6.7525      1.00000
    146      -6.7461      1.00000
    147      -6.7142      1.00000
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    739       1.5315      0.00000
    740       1.5330      0.00000
    741       1.5372      0.00000
    742       1.5374      0.00000
    743       1.5577      0.00000
    744       1.5577      0.00000
    745       1.5905      0.00000
    746       1.5937      0.00000
    747       1.6078      0.00000
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    750       1.6443      0.00000
    751       1.6790      0.00000
    752       1.6862      0.00000
    753       1.6972      0.00000
    754       1.7029      0.00000
    755       1.7199      0.00000
    756       1.7575      0.00000
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    762       8.3207      0.00000
    763       8.3209      0.00000
    764       8.5833      0.00000
    765       8.5869      0.00000
    766       8.5999      0.00000
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    768       8.8165      0.00000
    769       8.8166      0.00000
    770       8.9617      0.00000
    771       8.9619      0.00000
    772       8.9781      0.00000
    773       8.9782      0.00000
    774       9.1039      0.00000
    775       9.1040      0.00000
    776       9.3259      0.00000
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    789       9.9604      0.00000
    790       9.9635      0.00000
    791       9.9694      0.00000
    792      10.2189      0.00000
    793      10.2258      0.00000
    794      10.2262      0.00000
    795      10.2307      0.00000
    796      10.5907      0.00000
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    798      10.6153      0.00000
    799      10.6155      0.00000
    800      10.6162      0.00000
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    823      11.0125      0.00000
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    825      11.0484      0.00000
    826      11.0491      0.00000
    827      11.0521      0.00000
    828      11.0541      0.00000
    829      11.0653      0.00000
    830      11.0753      0.00000
    831      11.0755      0.00000
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    833      11.0846      0.00000
    834      11.0928      0.00000
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    888      12.3104      0.00000
    889      12.3106      0.00000
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    893      12.3274      0.00000
    894      12.3515      0.00000
    895      12.3638      0.00000
    896      12.3645      0.00000
 Fermi energy:         1.1814852391

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4310      1.00000
      2     -19.2914      1.00000
      3     -19.2787      1.00000
      4     -19.2585      1.00000
      5     -19.2513      1.00000
      6     -19.1798      1.00000
      7     -19.1797      1.00000
      8     -19.1433      1.00000
      9     -19.1353      1.00000
     10     -19.1318      1.00000
     11     -19.1250      1.00000
     12     -19.1248      1.00000
     13     -19.1242      1.00000
     14     -19.1064      1.00000
     15     -19.1063      1.00000
     16     -19.0955      1.00000
     17     -19.0953      1.00000
     18     -19.0606      1.00000
     19     -19.0604      1.00000
     20     -19.0432      1.00000
     21     -19.0430      1.00000
     22     -19.0339      1.00000
     23     -19.0337      1.00000
     24     -18.9961      1.00000
     25     -18.9959      1.00000
     26     -18.9878      1.00000
     27     -18.9875      1.00000
     28     -18.9696      1.00000
     29     -18.9615      1.00000
     30     -18.9447      1.00000
     31     -18.9404      1.00000
     32     -18.9364      1.00000
     33     -18.9353      1.00000
     34     -18.9333      1.00000
     35     -18.9284      1.00000
     36     -18.8901      1.00000
     37     -18.2055      1.00000
     38     -18.1991      1.00000
     39     -18.1486      1.00000
     40     -18.1458      1.00000
     41     -18.1449      1.00000
     42     -18.1400      1.00000
     43     -18.0834      1.00000
     44     -18.0607      1.00000
     45     -18.0606      1.00000
     46     -18.0533      1.00000
     47     -18.0531      1.00000
     48     -18.0366      1.00000
     49     -18.0365      1.00000
     50     -18.0318      1.00000
     51     -18.0316      1.00000
     52     -18.0292      1.00000
     53     -18.0291      1.00000
     54     -18.0239      1.00000
     55     -18.0236      1.00000
     56     -18.0067      1.00000
     57     -18.0010      1.00000
     58     -17.9470      1.00000
     59     -17.9469      1.00000
     60     -17.9384      1.00000
     61     -17.9384      1.00000
     62     -17.9343      1.00000
     63     -17.9337      1.00000
     64     -17.9336      1.00000
     65     -17.9322      1.00000
     66     -17.9162      1.00000
     67     -17.9161      1.00000
     68     -17.8690      1.00000
     69     -17.8632      1.00000
     70     -17.8403      1.00000
     71     -17.8384      1.00000
     72     -17.8314      1.00000
     73     -17.7740      1.00000
     74     -17.7739      1.00000
     75     -17.7120      1.00000
     76     -17.7119      1.00000
     77     -17.7085      1.00000
     78     -17.7082      1.00000
     79     -17.6808      1.00000
     80     -17.6781      1.00000
     81     -17.6773      1.00000
     82     -17.6767      1.00000
     83     -17.6734      1.00000
     84     -17.6599      1.00000
     85     -17.6578      1.00000
     86     -17.6553      1.00000
     87     -17.6543      1.00000
     88     -17.6466      1.00000
     89     -17.6464      1.00000
     90     -17.6375      1.00000
     91     -17.6374      1.00000
     92     -17.6162      1.00000
     93     -17.6161      1.00000
     94     -17.6134      1.00000
     95     -17.6130      1.00000
     96     -17.6113      1.00000
     97     -17.6109      1.00000
     98     -17.6077      1.00000
     99     -17.6075      1.00000
    100     -17.6075      1.00000
    101     -17.6056      1.00000
    102     -17.6054      1.00000
    103     -17.5996      1.00000
    104     -17.5874      1.00000
    105     -17.5872      1.00000
    106     -17.5860      1.00000
    107     -17.5832      1.00000
    108     -17.5827      1.00000
    109     -17.5827      1.00000
    110     -17.5812      1.00000
    111     -17.5791      1.00000
    112     -17.5671      1.00000
    113     -17.5551      1.00000
    114     -17.5536      1.00000
    115     -17.5502      1.00000
    116     -17.5481      1.00000
    117     -17.5464      1.00000
    118     -17.5428      1.00000
    119     -17.5325      1.00000
    120     -17.5323      1.00000
    121     -17.5241      1.00000
    122     -17.5195      1.00000
    123     -17.5173      1.00000
    124     -17.5151      1.00000
    125     -17.5106      1.00000
    126     -17.5102      1.00000
    127     -17.5102      1.00000
    128     -17.5099      1.00000
    129     -17.5091      1.00000
    130     -17.5078      1.00000
    131     -17.5067      1.00000
    132     -17.5065      1.00000
    133     -17.5062      1.00000
    134     -17.4800      1.00000
    135     -17.4797      1.00000
    136     -17.4713      1.00000
    137     -17.4711      1.00000
    138     -17.4628      1.00000
    139     -17.4625      1.00000
    140     -17.4539      1.00000
    141     -17.4539      1.00000
    142     -17.4510      1.00000
    143     -17.4430      1.00000
    144     -17.4095      1.00000
    145      -6.2322      1.00000
    146      -6.2256      1.00000
    147      -6.1925      1.00000
    148      -6.1059      1.00000
    149      -6.1009      1.00000
    150      -6.0969      1.00000
    151      -6.0968      1.00000
    152      -6.0827      1.00000
    153      -6.0818      1.00000
    154      -6.0776      1.00000
    155      -6.0757      1.00000
    156      -6.0565      1.00000
    157      -6.0563      1.00000
    158      -6.0260      1.00000
    159      -6.0228      1.00000
    160      -6.0195      1.00000
    161      -6.0161      1.00000
    162      -6.0145      1.00000
    163      -6.0133      1.00000
    164      -6.0004      1.00000
    165      -5.9917      1.00000
    166      -5.9916      1.00000
    167      -5.9723      1.00000
    168      -5.9722      1.00000
    169      -5.9701      1.00000
    170      -5.9699      1.00000
    171      -5.9630      1.00000
    172      -5.9629      1.00000
    173      -5.9583      1.00000
    174      -5.9582      1.00000
    175      -5.9475      1.00000
    176      -5.9392      1.00000
    177      -5.8831      1.00000
    178      -5.8831      1.00000
    179      -5.8774      1.00000
    180      -5.8773      1.00000
    181      -4.8081      1.00000
    182      -4.7359      1.00000
    183      -4.7282      1.00000
    184      -4.6376      1.00000
    185      -4.6375      1.00000
    186      -4.6183      1.00000
    187      -4.6149      1.00000
    188      -4.6145      1.00000
    189      -4.6098      1.00000
    190      -4.6070      1.00000
    191      -4.6069      1.00000
    192      -4.5982      1.00000
    193      -4.5980      1.00000
    194      -4.5885      1.00000
    195      -4.5883      1.00000
    196      -4.5874      1.00000
    197      -4.5871      1.00000
    198      -4.5467      1.00000
    199      -4.5410      1.00000
    200      -4.5218      1.00000
    201      -4.5217      1.00000
    202      -4.5162      1.00000
    203      -4.5156      1.00000
    204      -4.5140      1.00000
    205      -4.5109      1.00000
    206      -4.5099      1.00000
    207      -4.5090      1.00000
    208      -4.4960      1.00000
    209      -4.4958      1.00000
    210      -4.4930      1.00000
    211      -4.4929      1.00000
    212      -4.4452      1.00000
    213      -4.4432      1.00000
    214      -4.4431      1.00000
    215      -4.4415      1.00000
    216      -4.4354      1.00000
    217      -4.3500      1.00000
    218      -4.3495      1.00000
    219      -4.3175      1.00000
    220      -4.3172      1.00000
    221      -4.3142      1.00000
    222      -4.3140      1.00000
    223      -4.2939      1.00000
    224      -4.2919      1.00000
    225      -4.2915      1.00000
    226      -4.2907      1.00000
    227      -4.2467      1.00000
    228      -4.2465      1.00000
    229      -4.2326      1.00000
    230      -4.2304      1.00000
    231      -4.2279      1.00000
    232      -4.2259      1.00000
    233      -4.2255      1.00000
    234      -4.2251      1.00000
    235      -4.2251      1.00000
    236      -4.2241      1.00000
    237      -4.2238      1.00000
    238      -4.2226      1.00000
    239      -4.2223      1.00000
    240      -4.2220      1.00000
    241      -4.2206      1.00000
    242      -4.2205      1.00000
    243      -4.2172      1.00000
    244      -4.2170      1.00000
    245      -4.1557      1.00000
    246      -4.1478      1.00000
    247      -4.1430      1.00000
    248      -4.1405      1.00000
    249      -4.1054      1.00000
    250      -4.0866      1.00000
    251      -4.0865      1.00000
    252      -4.0736      1.00000
    253      -3.9945      1.00000
    254      -3.9886      1.00000
    255      -3.9785      1.00000
    256      -3.9784      1.00000
    257      -3.9775      1.00000
    258      -3.9727      1.00000
    259      -3.9641      1.00000
    260      -3.9639      1.00000
    261      -3.9638      1.00000
    262      -3.9606      1.00000
    263      -3.9572      1.00000
    264      -3.9569      1.00000
    265      -3.9555      1.00000
    266      -3.9539      1.00000
    267      -3.9529      1.00000
    268      -3.9063      1.00000
    269      -3.9062      1.00000
    270      -3.9035      1.00000
    271      -3.9034      1.00000
    272      -3.8733      1.00000
    273      -3.8708      1.00000
    274      -3.8675      1.00000
    275      -3.8665      1.00000
    276      -3.8499      1.00000
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    280      -3.8094      1.00000
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    289      -3.1777      1.00000
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    297      -3.0145      1.00000
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    300      -3.0020      1.00000
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    431      -1.5490      1.00000
    432      -1.5478      1.00000
    433      -1.5460      1.00000
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    436      -1.4945      1.00000
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    440      -1.4496      1.00000
    441      -1.4456      1.00000
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    443      -1.4278      1.00000
    444      -1.4256      1.00000
    445      -1.3137      1.00000
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    447      -1.3113      1.00000
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    449      -1.3048      1.00000
    450      -1.3048      1.00000
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    471      -1.0481      1.00000
    472      -1.0481      1.00000
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    475      -1.0288      1.00000
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    480      -0.9406      1.00000
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    551      -0.1577      1.00000
    552      -0.1575      1.00000
    553      -0.1546      1.00000
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    555      -0.1304      1.00000
    556      -0.1271      1.00000
    557      -0.1268      1.00000
    558      -0.1220      1.00000
    559      -0.0901      1.00000
    560      -0.0657      1.00000
    561      -0.0562      1.00000
    562      -0.0380      1.00000
    563      -0.0194      1.00000
    564      -0.0172      1.00000
    565      -0.0145      1.00000
    566      -0.0118      1.00000
    567      -0.0023      1.00000
    568      -0.0021      1.00000
    569       0.0022      1.00000
    570       0.0024      1.00000
    571       0.0103      1.00000
    572       0.0104      1.00000
    573       0.0219      1.00000
    574       0.0262      1.00000
    575       0.1209      1.00000
    576       0.1211      1.00000
    577       2.7629      0.00000
    578       2.7630      0.00000
    579       2.7633      0.00000
    580       2.7633      0.00000
    581       2.7677      0.00000
    582       2.7699      0.00000
    583       2.7701      0.00000
    584       2.7719      0.00000
    585       2.7955      0.00000
    586       2.7956      0.00000
    587       2.8016      0.00000
    588       2.8037      0.00000
    589       2.8050      0.00000
    590       2.8057      0.00000
    591       2.8069      0.00000
    592       2.8081      0.00000
    593       2.8102      0.00000
    594       2.8116      0.00000
    595       2.8127      0.00000
    596       2.8142      0.00000
    597       2.8332      0.00000
    598       2.8333      0.00000
    599       2.8352      0.00000
    600       2.8353      0.00000
    601       2.8411      0.00000
    602       2.8412      0.00000
    603       2.8444      0.00000
    604       2.8450      0.00000
    605       2.8450      0.00000
    606       2.8484      0.00000
    607       2.8485      0.00000
    608       2.8634      0.00000
    609       2.8675      0.00000
    610       2.8747      0.00000
    611       2.8748      0.00000
    612       2.8749      0.00000
    613       2.8749      0.00000
    614       2.8777      0.00000
    615       2.8778      0.00000
    616       2.8805      0.00000
    617       2.8841      0.00000
    618       2.8842      0.00000
    619       2.9487      0.00000
    620       2.9493      0.00000
    621       2.9497      0.00000
    622       2.9499      0.00000
    623       2.9807      0.00000
    624       2.9809      0.00000
    625       3.0171      0.00000
    626       3.0183      0.00000
    627       3.0188      0.00000
    628       3.0199      0.00000
    629       3.0266      0.00000
    630       3.0272      0.00000
    631       3.0408      0.00000
    632       3.0748      0.00000
    633       3.0756      0.00000
    634       3.0904      0.00000
    635       3.0905      0.00000
    636       3.0939      0.00000
    637       3.0939      0.00000
    638       3.1042      0.00000
    639       3.1042      0.00000
    640       3.1055      0.00000
    641       3.1056      0.00000
    642       3.1060      0.00000
    643       3.1061      0.00000
    644       3.1482      0.00000
    645       3.1592      0.00000
    646       3.1621      0.00000
    647       3.1948      0.00000
    648       3.1950      0.00000
    649       3.3552      0.00000
    650       3.3655      0.00000
    651       3.3677      0.00000
    652       3.4371      0.00000
    653       3.4412      0.00000
    654       3.4739      0.00000
    655       3.4741      0.00000
    656       3.4829      0.00000
    657       3.4832      0.00000
    658       3.4853      0.00000
    659       3.4857      0.00000
    660       3.4938      0.00000
    661       3.4939      0.00000
    662       3.4969      0.00000
    663       3.4970      0.00000
    664       3.5171      0.00000
    665       3.5181      0.00000
    666       3.5183      0.00000
    667       3.5192      0.00000
    668       3.5225      0.00000
    669       3.5226      0.00000
    670       3.5235      0.00000
    671       3.5241      0.00000
    672       3.5249      0.00000
    673       3.5253      0.00000
    674       3.5279      0.00000
    675       3.5281      0.00000
    676       3.5281      0.00000
    677       3.5515      0.00000
    678       3.5516      0.00000
    679       3.5804      0.00000
    680       3.5804      0.00000
    681       3.5831      0.00000
    682       3.5832      0.00000
    683       3.5905      0.00000
    684       3.5925      0.00000
    685       3.5933      0.00000
    686       3.5934      0.00000
    687       3.5943      0.00000
    688       3.6014      0.00000
    689       3.6015      0.00000
    690       3.6059      0.00000
    691       3.6061      0.00000
    692       3.6179      0.00000
    693       3.6202      0.00000
    694       3.6454      0.00000
    695       3.6454      0.00000
    696       3.6488      0.00000
    697       3.6489      0.00000
    698       3.6587      0.00000
    699       3.6683      0.00000
    700       3.6685      0.00000
    701       3.6723      0.00000
    702       3.6766      0.00000
    703       3.6891      0.00000
    704       3.6905      0.00000
    705       3.7048      0.00000
    706       3.7067      0.00000
    707       3.7083      0.00000
    708       3.7102      0.00000
    709       3.7205      0.00000
    710       3.7206      0.00000
    711       3.7245      0.00000
    712       3.7246      0.00000
    713       3.7443      0.00000
    714       3.7444      0.00000
    715       3.7508      0.00000
    716       3.7510      0.00000
    717       3.7608      0.00000
    718       3.7620      0.00000
    719       3.7687      0.00000
    720       3.7703      0.00000
    721       3.7728      0.00000
    722       3.7739      0.00000
    723       3.7856      0.00000
    724       3.7858      0.00000
    725       3.7985      0.00000
    726       3.7987      0.00000
    727       3.8067      0.00000
    728       3.8067      0.00000
    729       3.8355      0.00000
    730       3.8410      0.00000
    731       3.8415      0.00000
    732       3.8427      0.00000
    733       3.8442      0.00000
    734       3.8475      0.00000
    735       3.8476      0.00000
    736       3.8478      0.00000
    737       3.8760      0.00000
    738       3.8763      0.00000
    739       3.8773      0.00000
    740       3.8773      0.00000
    741       3.8865      0.00000
    742       3.8897      0.00000
    743       3.8931      0.00000
    744       3.8960      0.00000
    745       3.9124      0.00000
    746       3.9145      0.00000
    747       3.9146      0.00000
    748       3.9502      0.00000
    749       3.9530      0.00000
    750       3.9534      0.00000
    751       3.9555      0.00000
    752       3.9669      0.00000
    753       3.9671      0.00000
    754       4.0087      0.00000
    755       4.0108      0.00000
    756       4.0682      0.00000
    757       7.0208      0.00000
    758       8.1000      0.00000
    759       8.1177      0.00000
    760       8.1967      0.00000
    761       8.2004      0.00000
    762       8.7527      0.00000
    763       8.7528      0.00000
    764       9.0234      0.00000
    765       9.0278      0.00000
    766       9.0406      0.00000
    767       9.0451      0.00000
    768       9.2866      0.00000
    769       9.2866      0.00000
    770       9.4133      0.00000
    771       9.4136      0.00000
    772       9.4295      0.00000
    773       9.4296      0.00000
    774       9.5404      0.00000
    775       9.5406      0.00000
    776       9.7968      0.00000
    777       9.7969      0.00000
    778       9.8075      0.00000
    779       9.8076      0.00000
    780       9.9902      0.00000
    781       9.9905      0.00000
    782      10.0050      0.00000
    783      10.0052      0.00000
    784      10.1546      0.00000
    785      10.1549      0.00000
    786      10.2026      0.00000
    787      10.2124      0.00000
    788      10.3710      0.00000
    789      10.3736      0.00000
    790      10.3770      0.00000
    791      10.3820      0.00000
    792      10.6964      0.00000
    793      10.7011      0.00000
    794      10.7058      0.00000
    795      10.7078      0.00000
    796      11.0260      0.00000
    797      11.0340      0.00000
    798      11.0432      0.00000
    799      11.0459      0.00000
    800      11.0462      0.00000
    801      11.0504      0.00000
    802      11.0505      0.00000
    803      11.1138      0.00000
    804      11.1180      0.00000
    805      11.1208      0.00000
    806      11.1248      0.00000
    807      11.1930      0.00000
    808      11.1933      0.00000
    809      11.1978      0.00000
    810      11.1979      0.00000
    811      11.2250      0.00000
    812      11.2255      0.00000
    813      11.2272      0.00000
    814      11.2275      0.00000
    815      11.2289      0.00000
    816      11.2296      0.00000
    817      11.3210      0.00000
    818      11.3282      0.00000
    819      11.3361      0.00000
    820      11.3380      0.00000
    821      11.3384      0.00000
    822      11.3427      0.00000
    823      11.3742      0.00000
    824      11.3744      0.00000
    825      11.3869      0.00000
    826      11.3870      0.00000
    827      11.4139      0.00000
    828      11.4151      0.00000
    829      11.4161      0.00000
    830      11.4171      0.00000
    831      11.4199      0.00000
    832      11.4202      0.00000
    833      11.4729      0.00000
    834      11.5350      0.00000
    835      11.5351      0.00000
    836      11.5636      0.00000
    837      11.5818      0.00000
    838      11.5819      0.00000
    839      11.6080      0.00000
    840      11.6083      0.00000
    841      11.6534      0.00000
    842      11.6535      0.00000
    843      11.6601      0.00000
    844      11.6602      0.00000
    845      11.6865      0.00000
    846      11.6918      0.00000
    847      11.6932      0.00000
    848      11.7005      0.00000
    849      11.7153      0.00000
    850      11.7182      0.00000
    851      11.7744      0.00000
    852      11.7922      0.00000
    853      11.7936      0.00000
    854      11.7938      0.00000
    855      11.8024      0.00000
    856      11.8075      0.00000
    857      11.8463      0.00000
    858      11.8468      0.00000
    859      11.8523      0.00000
    860      11.8523      0.00000
    861      11.8704      0.00000
    862      11.8704      0.00000
    863      11.8892      0.00000
    864      11.8893      0.00000
    865      11.8938      0.00000
    866      11.8996      0.00000
    867      11.9020      0.00000
    868      11.9031      0.00000
    869      11.9707      0.00000
    870      11.9841      0.00000
    871      11.9926      0.00000
    872      12.0636      0.00000
    873      12.0661      0.00000
    874      12.0780      0.00000
    875      12.0822      0.00000
    876      12.1706      0.00000
    877      12.1798      0.00000
    878      12.2840      0.00000
    879      12.2993      0.00000
    880      12.2995      0.00000
    881      12.3009      0.00000
    882      12.3040      0.00000
    883      12.3041      0.00000
    884      12.3049      0.00000
    885      12.4667      0.00000
    886      12.4667      0.00000
    887      12.5907      0.00000
    888      12.6200      0.00000
    889      12.6204      0.00000
    890      12.6549      0.00000
    891      12.6562      0.00000
    892      12.6960      0.00000
    893      12.6997      0.00000
    894      12.7059      0.00000
    895      12.7107      0.00000
    896      12.7264      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.577  -0.071  -0.089  -0.052  -0.121 -10.971  -0.068  -0.086
 -0.071 -10.860   0.081  -0.139  -0.015  -0.068 -11.245   0.079
 -0.089   0.081 -10.482   0.052   0.113  -0.086   0.079 -10.879
 -0.052  -0.139   0.052 -10.693   0.059  -0.050  -0.135   0.051
 -0.121  -0.015   0.113   0.059 -10.658  -0.117  -0.014   0.110
-10.971  -0.068  -0.086  -0.050  -0.117 -11.327  -0.065  -0.082
 -0.068 -11.245   0.079  -0.135  -0.014  -0.065 -11.591   0.076
 -0.086   0.079 -10.879   0.051   0.110  -0.082   0.076 -11.237
 -0.050  -0.135   0.051 -11.083   0.058  -0.048  -0.131   0.049
 -0.117  -0.014   0.110   0.058 -11.049  -0.113  -0.014   0.107
 -0.002   0.003   0.003   0.006   0.003  -0.002   0.003   0.003
 -0.003   0.006   0.006   0.013   0.006  -0.005   0.007   0.005
  0.024  -0.022   0.010   0.010   0.038   0.024  -0.022   0.010
  0.010   0.017   0.051  -0.006  -0.003   0.009   0.017   0.051
  0.039   0.010  -0.013  -0.029  -0.008   0.039   0.009  -0.013
  0.027  -0.030   0.013   0.014   0.050   0.027  -0.030   0.013
  0.014   0.021   0.064  -0.008  -0.004   0.013   0.021   0.064
  0.049   0.014  -0.013  -0.038  -0.012   0.049   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.643   0.061   0.255   0.127   0.069  -8.142   0.059   0.247
  0.061  -7.471  -0.063  -0.016   0.004   0.059  -7.974  -0.061
  0.255  -0.063  -7.794  -0.008  -0.170   0.247  -0.061  -8.288
  0.127  -0.016  -0.008  -7.523  -0.103   0.123  -0.016  -0.008
  0.069   0.004  -0.170  -0.103  -7.555   0.067   0.004  -0.164
 -8.142   0.059   0.247   0.123   0.067  -8.597   0.057   0.239
  0.059  -7.974  -0.061  -0.016   0.004   0.057  -8.435  -0.059
  0.247  -0.061  -8.288  -0.008  -0.164   0.239  -0.059  -8.739
  0.123  -0.016  -0.008  -8.025  -0.099   0.119  -0.015  -0.008
  0.067   0.004  -0.164  -0.099  -8.056   0.064   0.004  -0.159
  0.064  -0.018   0.008   0.014  -0.046   0.064  -0.018   0.008
  0.125  -0.035   0.016   0.028  -0.091   0.125  -0.034   0.016
 -0.009   0.031  -0.014  -0.008  -0.045  -0.008   0.029  -0.013
 -0.008  -0.006  -0.037   0.029   0.003  -0.008  -0.005  -0.033
 -0.027  -0.008   0.007   0.037   0.026  -0.024  -0.008   0.005
 -0.016   0.041  -0.019  -0.010  -0.060  -0.014   0.038  -0.018
 -0.010  -0.007  -0.050   0.037   0.003  -0.009  -0.006  -0.045
 -0.035  -0.010   0.011   0.048   0.033  -0.031  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.427   0.114   2.470  -1.522   1.896  -8.899   0.033  -1.676   1.872  -1.398  -0.619   0.105  -0.672  -0.204  -1.021   0.100
  0.114  10.772   0.094  -0.205  -2.512   0.032  -8.534  -0.307   0.254   2.543  -0.002  -0.017   0.800  -0.399  -0.083  -0.114
  2.470   0.094   9.219  -1.871  -1.786  -1.674  -0.307  -8.217   1.571   1.175   0.064  -0.047  -0.095  -1.279  -0.081   0.020
 -1.522  -0.205  -1.871  10.161   0.558   1.871   0.251   1.569  -8.072  -0.786  -0.372   0.036   0.016   0.450   0.769  -0.005
  1.896  -2.512  -1.786   0.558  10.938  -1.399   2.541   1.181  -0.784  -9.139   0.545  -0.041  -1.102   0.198   0.201   0.166
 -8.899   0.032  -1.674   1.871  -1.399   8.621  -0.177   0.970  -2.220   0.991   0.651  -0.123   0.695   0.184   1.132  -0.102
  0.033  -8.534  -0.307   0.251   2.541  -0.177   7.607   0.512  -0.312  -2.600   0.008   0.013  -0.838   0.430   0.086   0.131
 -1.676  -0.307  -8.217   1.569   1.181   0.970   0.512   8.401  -1.349  -0.622  -0.078   0.046   0.117   1.398  -0.015  -0.024
  1.872   0.254   1.571  -8.072  -0.784  -2.220  -0.312  -1.349   7.271   1.026   0.407  -0.058  -0.008  -0.475  -0.836   0.001
 -1.398   2.543   1.175  -0.786  -9.139   0.991  -2.600  -0.622   1.026   8.607  -0.628   0.073   1.161  -0.176  -0.273  -0.188
 -0.619  -0.002   0.064  -0.372   0.545   0.651   0.008  -0.078   0.407  -0.628   3.293  -0.616   0.110   0.020  -0.023  -0.021
  0.105  -0.017  -0.047   0.036  -0.041  -0.123   0.013   0.046  -0.058   0.073  -0.616   0.143  -0.024  -0.000   0.004   0.005
 -0.672   0.800  -0.095   0.016  -1.102   0.695  -0.838   0.117  -0.008   1.161   0.110  -0.024   0.605  -0.004   0.058  -0.101
 -0.204  -0.399  -1.279   0.450   0.198   0.184   0.430   1.398  -0.475  -0.176   0.020  -0.000  -0.004   0.510   0.056  -0.000
 -1.021  -0.083  -0.081   0.769   0.201   1.132   0.086  -0.015  -0.836  -0.273  -0.023   0.004   0.058   0.056   0.447  -0.009
  0.100  -0.114   0.020  -0.005   0.166  -0.102   0.131  -0.024   0.001  -0.188  -0.021   0.005  -0.101  -0.000  -0.009   0.020
  0.008   0.062   0.210  -0.051  -0.016  -0.010  -0.071  -0.242   0.063   0.016  -0.001   0.000  -0.000  -0.087  -0.009   0.000
  0.175  -0.002  -0.022  -0.119  -0.036  -0.202  -0.002   0.028   0.141   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.090   0.377   3.047  -0.110   2.266  -4.622  -0.267  -2.365   0.174  -1.816   0.013  -0.028  -0.278  -0.201  -0.184   0.026
  0.377   9.010  -0.427  -0.037  -1.318  -0.270  -6.079   0.307   0.051   1.113  -0.041  -0.012   0.284  -0.123  -0.098  -0.010
  3.047  -0.427   5.339  -1.831  -2.176  -2.366   0.299  -3.276   1.508   1.659  -0.056  -0.018  -0.047  -0.323  -0.203   0.007
 -0.110  -0.037  -1.831   8.213   0.009   0.182   0.050   1.502  -5.446  -0.091  -0.063  -0.031   0.002   0.250   0.212  -0.006
  2.266  -1.318  -2.176   0.009   8.104  -1.823   1.112   1.667  -0.086  -5.415   0.072   0.064  -0.403   0.152  -0.028   0.022
 -4.622  -0.270  -2.366   0.182  -1.823   2.866   0.198   1.866  -0.157   1.443  -0.023   0.023   0.197   0.153   0.106  -0.017
 -0.267  -6.079   0.299   0.050   1.112   0.198   3.995  -0.232  -0.054  -0.898   0.032   0.009  -0.202   0.082   0.072   0.007
 -2.365   0.307  -3.276   1.502   1.667   1.866  -0.232   1.811  -1.205  -1.307   0.041   0.012   0.031   0.206   0.177  -0.007
  0.174   0.051   1.508  -5.446  -0.086  -0.157  -0.054  -1.205   3.517   0.085   0.033   0.022  -0.003  -0.180  -0.141   0.004
 -1.816   1.113   1.659  -0.091  -5.415   1.443  -0.898  -1.307   0.085   3.503  -0.033  -0.047   0.285  -0.118   0.035  -0.017
  0.013  -0.041  -0.056  -0.063   0.072  -0.023   0.032   0.041   0.033  -0.033  -0.107   0.062  -0.013   0.002  -0.001   0.003
 -0.028  -0.012  -0.018  -0.031   0.064   0.023   0.009   0.012   0.022  -0.047   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.278   0.284  -0.047   0.002  -0.403   0.197  -0.202   0.031  -0.003   0.285  -0.013   0.002   0.047  -0.001   0.004  -0.003
 -0.201  -0.123  -0.323   0.250   0.152   0.153   0.082   0.206  -0.180  -0.118   0.002   0.002  -0.001   0.037   0.020  -0.001
 -0.184  -0.098  -0.203   0.212  -0.028   0.106   0.072   0.177  -0.141   0.035  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.007  -0.006   0.022  -0.017   0.007  -0.007   0.004  -0.017   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.004   0.011  -0.006  -0.009  -0.008  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.002   0.000   0.002  -0.003   0.016   0.002  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.001   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.015   7.303
    2        0.499   0.781   6.010   7.290
    3        0.502   0.788   6.016   7.305
    4        0.499   0.782   6.011   7.292
    5        0.501   0.787   6.015   7.303
    6        0.499   0.781   6.009   7.289
    7        0.499   0.781   6.010   7.289
    8        0.499   0.781   6.009   7.288
    9        0.498   0.780   6.009   7.288
   10        0.499   0.781   6.010   7.289
   11        0.499   0.781   6.009   7.289
   12        0.498   0.780   6.009   7.288
   13        0.499   0.782   6.011   7.292
   14        0.501   0.787   6.015   7.303
   15        0.499   0.781   6.009   7.288
   16        0.502   0.787   6.016   7.305
   17        0.499   0.781   6.010   7.290
   18        0.502   0.788   6.016   7.305
   19        0.501   0.787   6.015   7.303
   20        0.499   0.781   6.010   7.290
   21        0.502   0.788   6.016   7.306
   22        0.499   0.782   6.011   7.292
   23        0.501   0.787   6.015   7.304
   24        0.499   0.781   6.009   7.289
   25        0.499   0.781   6.010   7.290
   26        0.498   0.780   6.009   7.288
   27        0.499   0.781   6.009   7.288
   28        0.499   0.781   6.010   7.289
   29        0.499   0.781   6.009   7.289
   30        0.498   0.780   6.009   7.287
   31        0.499   0.782   6.011   7.292
   32        0.501   0.787   6.015   7.303
   33        0.498   0.781   6.009   7.288
   34        0.501   0.787   6.016   7.304
   35        0.499   0.781   6.010   7.290
   36        0.502   0.788   6.016   7.305
   37        1.599   3.541   0.000   5.139
   38        1.598   3.540   0.000   5.138
   39        1.599   3.541   0.000   5.139
   40        1.598   3.539   0.000   5.137
   41        1.599   3.549   0.000   5.148
   42        1.599   3.551   0.000   5.150
   43        1.597   3.560   0.000   5.157
   44        1.597   3.557   0.000   5.154
   45        1.599   3.541   0.000   5.140
   46        1.598   3.542   0.000   5.140
   47        1.599   3.542   0.000   5.140
   48        1.598   3.539   0.000   5.137
   49        1.599   3.550   0.000   5.149
   50        1.599   3.552   0.000   5.151
   51        1.597   3.558   0.000   5.155
   52        1.597   3.559   0.000   5.155
   53        1.599   3.543   0.000   5.142
   54        1.598   3.540   0.000   5.138
   55        1.599   3.540   0.000   5.138
   56        1.598   3.542   0.000   5.140
   57        1.599   3.552   0.000   5.151
   58        1.599   3.552   0.000   5.151
   59        1.597   3.558   0.000   5.155
   60        1.597   3.557   0.000   5.154
   61        1.599   3.540   0.000   5.139
   62        1.598   3.540   0.000   5.138
   63        1.599   3.540   0.000   5.138
   64        1.598   3.541   0.000   5.139
   65        1.599   3.550   0.000   5.149
   66        1.599   3.549   0.000   5.149
   67        1.597   3.557   0.000   5.154
   68        1.596   3.557   0.000   5.153
   69        1.599   3.540   0.000   5.138
   70        1.598   3.541   0.000   5.138
   71        1.599   3.541   0.000   5.139
   72        1.598   3.540   0.000   5.138
   73        1.599   3.549   0.000   5.149
   74        1.599   3.551   0.000   5.151
   75        1.597   3.557   0.000   5.154
   76        1.597   3.557   0.000   5.154
   77        1.599   3.541   0.000   5.139
   78        1.598   3.541   0.000   5.139
   79        1.599   3.540   0.000   5.139
   80        1.598   3.540   0.000   5.138
   81        1.599   3.551   0.000   5.151
   82        1.599   3.550   0.000   5.149
   83        1.596   3.557   0.000   5.153
   84        1.597   3.557   0.000   5.154
   85        1.599   3.540   0.000   5.139
   86        1.598   3.539   0.000   5.138
   87        1.599   3.541   0.000   5.140
   88        1.598   3.540   0.000   5.138
   89        1.599   3.552   0.000   5.151
   90        1.599   3.550   0.000   5.149
   91        1.597   3.559   0.000   5.155
   92        1.597   3.558   0.000   5.155
   93        1.599   3.540   0.000   5.139
   94        1.598   3.541   0.000   5.140
   95        1.599   3.543   0.000   5.142
   96        1.598   3.540   0.000   5.138
   97        1.599   3.551   0.000   5.150
   98        1.599   3.552   0.000   5.150
   99        1.597   3.557   0.000   5.153
  100        1.597   3.560   0.000   5.157
  101        1.599   3.542   0.000   5.140
  102        1.598   3.539   0.000   5.137
  103        1.599   3.541   0.000   5.139
  104        1.598   3.542   0.000   5.140
  105        1.599   3.552   0.000   5.151
  106        1.599   3.550   0.000   5.148
  107        1.597   3.557   0.000   5.154
  108        1.597   3.558   0.000   5.155
  109        1.599   3.540   0.000   5.139
  110        1.598   3.540   0.000   5.138
  111        1.599   3.541   0.000   5.139
  112        1.598   3.539   0.000   5.137
  113        1.599   3.549   0.000   5.148
  114        1.599   3.551   0.000   5.150
  115        1.597   3.560   0.000   5.157
  116        1.597   3.557   0.000   5.154
  117        1.599   3.541   0.000   5.140
  118        1.598   3.542   0.000   5.140
  119        1.599   3.542   0.000   5.140
  120        1.598   3.539   0.000   5.137
  121        1.599   3.550   0.000   5.149
  122        1.599   3.552   0.000   5.151
  123        1.597   3.558   0.000   5.155
  124        1.597   3.559   0.000   5.155
  125        1.599   3.543   0.000   5.142
  126        1.598   3.540   0.000   5.138
  127        1.599   3.540   0.000   5.138
  128        1.598   3.542   0.000   5.140
  129        1.599   3.552   0.000   5.151
  130        1.599   3.552   0.000   5.151
  131        1.597   3.558   0.000   5.155
  132        1.597   3.557   0.000   5.153
  133        1.599   3.540   0.000   5.139
  134        1.598   3.540   0.000   5.138
  135        1.599   3.540   0.000   5.138
  136        1.598   3.541   0.000   5.139
  137        1.599   3.549   0.000   5.149
  138        1.599   3.550   0.000   5.149
  139        1.597   3.557   0.000   5.154
  140        1.596   3.557   0.000   5.153
  141        1.599   3.539   0.000   5.138
  142        1.598   3.541   0.000   5.138
  143        1.599   3.540   0.000   5.139
  144        1.598   3.540   0.000   5.138
  145        1.599   3.549   0.000   5.149
  146        1.599   3.551   0.000   5.151
  147        1.597   3.557   0.000   5.154
  148        1.597   3.557   0.000   5.154
  149        1.599   3.540   0.000   5.139
  150        1.598   3.541   0.000   5.139
  151        1.599   3.540   0.000   5.139
  152        1.598   3.541   0.000   5.138
  153        1.599   3.551   0.000   5.151
  154        1.599   3.550   0.000   5.149
  155        1.596   3.557   0.000   5.153
  156        1.596   3.557   0.000   5.154
  157        1.599   3.540   0.000   5.138
  158        1.598   3.539   0.000   5.137
  159        1.599   3.541   0.000   5.140
  160        1.598   3.540   0.000   5.138
  161        1.599   3.552   0.000   5.151
  162        1.599   3.550   0.000   5.149
  163        1.597   3.559   0.000   5.155
  164        1.597   3.558   0.000   5.155
  165        1.599   3.541   0.000   5.139
  166        1.598   3.542   0.000   5.140
  167        1.599   3.543   0.000   5.142
  168        1.598   3.540   0.000   5.138
  169        1.599   3.551   0.000   5.150
  170        1.599   3.552   0.000   5.150
  171        1.597   3.557   0.000   5.153
  172        1.597   3.560   0.000   5.157
  173        1.599   3.542   0.000   5.140
  174        1.598   3.539   0.000   5.137
  175        1.599   3.540   0.000   5.139
  176        1.598   3.542   0.000   5.140
  177        1.599   3.552   0.000   5.151
  178        1.599   3.549   0.000   5.148
  179        1.597   3.557   0.000   5.154
  180        1.597   3.558   0.000   5.155
  181        0.659   1.020   0.000   1.679
  182        0.659   1.019   0.000   1.678
  183        0.659   1.020   0.000   1.680
  184        0.660   1.022   0.000   1.681
  185        0.660   1.024   0.000   1.685
  186        0.659   1.019   0.000   1.677
  187        0.659   1.020   0.000   1.680
  188        0.659   1.019   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.018   0.000   1.677
  194        0.659   1.020   0.000   1.680
  195        0.659   1.019   0.000   1.678
  196        0.660   1.024   0.000   1.684
  197        0.660   1.022   0.000   1.681
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.019   0.000   1.678
  201        0.659   1.020   0.000   1.680
  202        0.660   1.022   0.000   1.681
  203        0.660   1.024   0.000   1.685
  204        0.659   1.018   0.000   1.677
  205        0.659   1.020   0.000   1.679
  206        0.659   1.019   0.000   1.678
  207        0.659   1.019   0.000   1.677
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.018   0.000   1.677
  212        0.659   1.021   0.000   1.680
  213        0.659   1.019   0.000   1.678
  214        0.660   1.024   0.000   1.685
  215        0.660   1.022   0.000   1.681
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.848 575.751 216.4161064.014



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.254   3.344
    2        0.020   0.070   3.263   3.354
    3        0.020   0.070   3.254   3.344
    4        0.020   0.070   3.260   3.350
    5        0.020   0.070   3.256   3.346
    6        0.020   0.070   3.265   3.355
    7        0.020   0.070   3.266   3.357
    8        0.020   0.070   3.269   3.359
    9        0.020   0.070   3.268   3.358
   10        0.020   0.070   3.267   3.357
   11        0.020   0.070   3.269   3.359
   12        0.020   0.070   3.268   3.358
   13        0.020   0.070   3.260   3.350
   14        0.020   0.070   3.256   3.346
   15        0.020   0.070   3.265   3.355
   16        0.020   0.070   3.253   3.343
   17        0.020   0.070   3.264   3.354
   18        0.020   0.070   3.254   3.344
   19        0.020   0.070   3.253   3.344
   20        0.020   0.070   3.264   3.354
   21        0.020   0.070   3.253   3.344
   22        0.020   0.070   3.260   3.350
   23        0.020   0.070   3.255   3.346
   24        0.020   0.070   3.265   3.355
   25        0.020   0.070   3.266   3.356
   26        0.020   0.070   3.269   3.359
   27        0.020   0.070   3.267   3.357
   28        0.020   0.070   3.267   3.357
   29        0.020   0.070   3.268   3.359
   30        0.020   0.070   3.268   3.358
   31        0.020   0.070   3.260   3.350
   32        0.020   0.070   3.256   3.346
   33        0.020   0.070   3.266   3.356
   34        0.020   0.070   3.253   3.343
   35        0.020   0.070   3.264   3.354
   36        0.020   0.070   3.254   3.345
   37        0.006   0.115   0.000   0.121
   38        0.007   0.114   0.000   0.121
   39        0.006   0.115   0.000   0.121
   40        0.007   0.111   0.000   0.118
   41        0.008   0.035   0.000   0.044
   42        0.008   0.037   0.000   0.045
   43        0.011   0.123   0.000   0.135
   44        0.011   0.124   0.000   0.136
   45        0.006   0.115   0.000   0.121
   46        0.007   0.114   0.000   0.121
   47        0.006   0.115   0.000   0.121
   48        0.007   0.112   0.000   0.119
   49        0.008   0.037   0.000   0.045
   50        0.009   0.037   0.000   0.045
   51        0.011   0.124   0.000   0.135
   52        0.011   0.124   0.000   0.135
   53        0.006   0.115   0.000   0.121
   54        0.007   0.113   0.000   0.120
   55        0.006   0.115   0.000   0.122
   56        0.007   0.112   0.000   0.118
   57        0.008   0.036   0.000   0.045
   58        0.008   0.036   0.000   0.045
   59        0.011   0.124   0.000   0.135
   60        0.011   0.124   0.000   0.136
   61        0.006   0.112   0.000   0.119
   62        0.007   0.112   0.000   0.118
   63        0.006   0.112   0.000   0.119
   64        0.007   0.112   0.000   0.118
   65        0.008   0.034   0.000   0.042
   66        0.008   0.034   0.000   0.042
   67        0.011   0.124   0.000   0.135
   68        0.011   0.124   0.000   0.135
   69        0.006   0.112   0.000   0.119
   70        0.007   0.112   0.000   0.119
   71        0.006   0.112   0.000   0.118
   72        0.007   0.112   0.000   0.118
   73        0.008   0.034   0.000   0.042
   74        0.008   0.034   0.000   0.043
   75        0.011   0.123   0.000   0.135
   76        0.011   0.124   0.000   0.135
   77        0.006   0.112   0.000   0.118
   78        0.007   0.112   0.000   0.118
   79        0.006   0.112   0.000   0.119
   80        0.007   0.112   0.000   0.119
   81        0.008   0.035   0.000   0.043
   82        0.008   0.034   0.000   0.042
   83        0.011   0.124   0.000   0.135
   84        0.011   0.123   0.000   0.135
   85        0.006   0.115   0.000   0.121
   86        0.007   0.112   0.000   0.119
   87        0.006   0.115   0.000   0.121
   88        0.007   0.113   0.000   0.120
   89        0.008   0.036   0.000   0.045
   90        0.008   0.037   0.000   0.045
   91        0.011   0.124   0.000   0.135
   92        0.011   0.124   0.000   0.135
   93        0.006   0.115   0.000   0.121
   94        0.007   0.112   0.000   0.118
   95        0.006   0.115   0.000   0.121
   96        0.007   0.115   0.000   0.121
   97        0.008   0.037   0.000   0.045
   98        0.008   0.036   0.000   0.045
   99        0.011   0.124   0.000   0.136
  100        0.011   0.123   0.000   0.135
  101        0.006   0.115   0.000   0.121
  102        0.007   0.111   0.000   0.118
  103        0.006   0.115   0.000   0.121
  104        0.007   0.114   0.000   0.121
  105        0.009   0.037   0.000   0.045
  106        0.008   0.035   0.000   0.044
  107        0.011   0.124   0.000   0.136
  108        0.011   0.124   0.000   0.135
  109        0.006   0.115   0.000   0.121
  110        0.007   0.114   0.000   0.121
  111        0.006   0.115   0.000   0.121
  112        0.007   0.111   0.000   0.118
  113        0.008   0.036   0.000   0.044
  114        0.008   0.037   0.000   0.045
  115        0.011   0.123   0.000   0.135
  116        0.011   0.124   0.000   0.136
  117        0.006   0.115   0.000   0.121
  118        0.007   0.114   0.000   0.121
  119        0.006   0.115   0.000   0.121
  120        0.007   0.112   0.000   0.119
  121        0.008   0.037   0.000   0.045
  122        0.009   0.037   0.000   0.045
  123        0.011   0.124   0.000   0.135
  124        0.011   0.124   0.000   0.135
  125        0.006   0.115   0.000   0.121
  126        0.007   0.113   0.000   0.120
  127        0.006   0.115   0.000   0.122
  128        0.007   0.112   0.000   0.118
  129        0.008   0.036   0.000   0.045
  130        0.008   0.037   0.000   0.045
  131        0.011   0.124   0.000   0.135
  132        0.011   0.124   0.000   0.136
  133        0.006   0.112   0.000   0.119
  134        0.007   0.112   0.000   0.118
  135        0.006   0.112   0.000   0.119
  136        0.007   0.112   0.000   0.118
  137        0.008   0.034   0.000   0.042
  138        0.008   0.034   0.000   0.042
  139        0.011   0.124   0.000   0.135
  140        0.011   0.124   0.000   0.135
  141        0.006   0.112   0.000   0.119
  142        0.007   0.112   0.000   0.119
  143        0.006   0.112   0.000   0.118
  144        0.007   0.112   0.000   0.118
  145        0.008   0.034   0.000   0.042
  146        0.008   0.035   0.000   0.043
  147        0.011   0.123   0.000   0.135
  148        0.011   0.124   0.000   0.135
  149        0.006   0.112   0.000   0.118
  150        0.007   0.112   0.000   0.118
  151        0.006   0.112   0.000   0.119
  152        0.007   0.112   0.000   0.119
  153        0.008   0.035   0.000   0.043
  154        0.008   0.034   0.000   0.042
  155        0.011   0.124   0.000   0.135
  156        0.011   0.123   0.000   0.135
  157        0.006   0.115   0.000   0.121
  158        0.007   0.112   0.000   0.119
  159        0.006   0.115   0.000   0.121
  160        0.007   0.113   0.000   0.120
  161        0.008   0.036   0.000   0.045
  162        0.008   0.037   0.000   0.045
  163        0.011   0.124   0.000   0.135
  164        0.011   0.124   0.000   0.135
  165        0.006   0.115   0.000   0.121
  166        0.007   0.112   0.000   0.118
  167        0.006   0.115   0.000   0.121
  168        0.007   0.114   0.000   0.121
  169        0.008   0.037   0.000   0.045
  170        0.008   0.036   0.000   0.045
  171        0.011   0.124   0.000   0.136
  172        0.011   0.123   0.000   0.135
  173        0.006   0.115   0.000   0.121
  174        0.007   0.111   0.000   0.118
  175        0.006   0.115   0.000   0.121
  176        0.007   0.114   0.000   0.121
  177        0.009   0.037   0.000   0.045
  178        0.008   0.036   0.000   0.044
  179        0.011   0.124   0.000   0.136
  180        0.011   0.124   0.000   0.135
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.291  17.332 117.419 137.041

    CHARGE:  cpu time      0.1127: real time      0.1127
    FORLOC:  cpu time      0.0229: real time      0.0229
    FORNL :  cpu time      1.0242: real time      1.0252
    STRESS:  cpu time      7.3205: real time      7.3255
    FORCOR:  cpu time      1.1231: real time      1.1237
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3282.57185  3282.57185  3282.57185
  Ewald  -22956.70205-18052.78840-19553.99361     0.04078     0.01140  1021.74980
  Hartree  8264.71772 10459.68520 10010.53774    -0.06135    -0.06730   518.11156
  E(xc)   -6628.08380 -6631.54857 -6631.06745    -0.00110    -0.00052     4.54229
  Local   -4301.81946-11360.94434 -9397.65716     0.03912     0.08168 -1624.59796
  n-local -2833.44708 -2787.87063 -2796.10637     0.00828    -0.00002   -10.85982
  augment  2443.99443  2422.61197  2420.18106    -0.00296    -0.00711     7.22437
  Kinetic 22732.50363 22672.42094 22669.86979    -0.00621    -0.02173    81.95574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.73522     4.13802     4.33585     0.01656    -0.00359    -1.87403
  in kB       2.24627     2.48850     2.60747     0.00996    -0.00216    -1.12699
  external pressure =        2.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2664.19
      direct lattice vectors                 reciprocal lattice vectors
    11.474718084  0.000014312  0.356693082     0.087225160 -0.000000071 -0.002478667
     0.000015076 15.939727985  0.000072708    -0.000000069  0.062736328 -0.000000288
     0.414288354  0.000067475 14.578954675    -0.002134077 -0.000000311  0.068652667

  length of vectors
    11.480260670 15.939727986 14.584839878     0.087260371  0.062736328  0.068685828


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.162E+02 0.336E+02 0.108E+02   0.148E+02 -.335E+02 -.108E+02   0.162E+01 -.252E+00 -.286E-01   -.197E-02 -.479E-02 0.498E-02
   -.174E+02 -.331E+02 0.118E+02   0.159E+02 0.330E+02 -.118E+02   0.166E+01 0.286E+00 -.638E-01   -.445E-02 0.194E-02 0.426E-02
   -.155E+02 0.332E+02 0.116E+02   0.140E+02 -.331E+02 -.116E+02   0.161E+01 -.237E+00 -.337E-01   -.427E-02 -.414E-02 0.604E-02
   -.175E+02 -.327E+02 0.114E+02   0.160E+02 0.326E+02 -.114E+02   0.165E+01 0.289E+00 -.608E-01   -.382E-02 0.243E-02 0.548E-02
   -.164E+02 0.339E+02 0.111E+02   0.149E+02 -.337E+02 -.111E+02   0.164E+01 -.259E+00 -.463E-01   -.336E-02 -.494E-02 0.365E-02
   -.163E+02 -.328E+02 0.121E+02   0.147E+02 0.327E+02 -.120E+02   0.163E+01 0.283E+00 -.576E-01   -.575E-02 0.167E-02 0.516E-02
   -.156E+02 0.378E+02 0.117E+02   0.142E+02 -.377E+02 -.117E+02   0.158E+01 -.266E+00 -.181E-01   -.411E-02 -.248E-02 0.441E-02
   -.152E+02 -.372E+02 0.111E+02   0.138E+02 0.371E+02 -.111E+02   0.158E+01 0.259E+00 -.744E-02   -.475E-02 0.201E-02 0.435E-02
   -.150E+02 0.376E+02 0.115E+02   0.136E+02 -.375E+02 -.115E+02   0.156E+01 -.270E+00 -.121E-01   -.542E-02 -.187E-02 0.552E-02
   -.157E+02 -.377E+02 0.116E+02   0.143E+02 0.376E+02 -.116E+02   0.158E+01 0.267E+00 -.168E-01   -.416E-02 0.230E-02 0.457E-02
   -.152E+02 0.374E+02 0.112E+02   0.137E+02 -.373E+02 -.112E+02   0.158E+01 -.260E+00 -.723E-02   -.470E-02 -.206E-02 0.506E-02
   -.151E+02 -.376E+02 0.115E+02   0.137E+02 0.375E+02 -.114E+02   0.156E+01 0.273E+00 -.133E-01   -.530E-02 0.185E-02 0.580E-02
   -.174E+02 0.327E+02 0.114E+02   0.159E+02 -.325E+02 -.114E+02   0.165E+01 -.287E+00 -.557E-01   -.384E-02 -.224E-02 0.558E-02
   -.163E+02 -.340E+02 0.111E+02   0.148E+02 0.339E+02 -.110E+02   0.164E+01 0.259E+00 -.455E-01   -.321E-02 0.485E-02 0.354E-02
   -.162E+02 0.329E+02 0.122E+02   0.147E+02 -.327E+02 -.121E+02   0.163E+01 -.284E+00 -.563E-01   -.580E-02 -.153E-02 0.522E-02
   -.162E+02 -.337E+02 0.108E+02   0.147E+02 0.336E+02 -.108E+02   0.162E+01 0.249E+00 -.272E-01   -.210E-02 0.487E-02 0.495E-02
   -.173E+02 0.332E+02 0.118E+02   0.158E+02 -.330E+02 -.117E+02   0.166E+01 -.286E+00 -.603E-01   -.459E-02 -.181E-02 0.402E-02
   -.155E+02 -.334E+02 0.116E+02   0.140E+02 0.332E+02 -.115E+02   0.161E+01 0.237E+00 -.334E-01   -.410E-02 0.418E-02 0.612E-02
   -.162E+02 0.336E+02 0.108E+02   0.147E+02 -.334E+02 -.108E+02   0.162E+01 -.251E+00 -.286E-01   -.201E-02 -.475E-02 0.489E-02
   -.174E+02 -.331E+02 0.118E+02   0.159E+02 0.329E+02 -.118E+02   0.166E+01 0.286E+00 -.636E-01   -.455E-02 0.182E-02 0.420E-02
   -.155E+02 0.332E+02 0.116E+02   0.140E+02 -.330E+02 -.116E+02   0.161E+01 -.236E+00 -.336E-01   -.431E-02 -.415E-02 0.610E-02
   -.175E+02 -.327E+02 0.114E+02   0.160E+02 0.325E+02 -.113E+02   0.165E+01 0.288E+00 -.600E-01   -.384E-02 0.238E-02 0.555E-02
   -.164E+02 0.339E+02 0.111E+02   0.149E+02 -.337E+02 -.111E+02   0.164E+01 -.260E+00 -.473E-01   -.325E-02 -.493E-02 0.354E-02
   -.162E+02 -.328E+02 0.121E+02   0.147E+02 0.327E+02 -.120E+02   0.163E+01 0.284E+00 -.586E-01   -.575E-02 0.161E-02 0.517E-02
   -.156E+02 0.377E+02 0.117E+02   0.142E+02 -.376E+02 -.117E+02   0.158E+01 -.265E+00 -.184E-01   -.423E-02 -.261E-02 0.432E-02
   -.152E+02 -.372E+02 0.111E+02   0.137E+02 0.371E+02 -.111E+02   0.158E+01 0.260E+00 -.791E-02   -.472E-02 0.188E-02 0.453E-02
   -.150E+02 0.376E+02 0.115E+02   0.136E+02 -.375E+02 -.115E+02   0.156E+01 -.271E+00 -.126E-01   -.529E-02 -.179E-02 0.551E-02
   -.157E+02 -.376E+02 0.116E+02   0.142E+02 0.375E+02 -.116E+02   0.158E+01 0.266E+00 -.170E-01   -.422E-02 0.229E-02 0.456E-02
   -.151E+02 0.374E+02 0.112E+02   0.137E+02 -.373E+02 -.112E+02   0.158E+01 -.259E+00 -.733E-02   -.463E-02 -.210E-02 0.509E-02
   -.151E+02 -.376E+02 0.115E+02   0.136E+02 0.375E+02 -.114E+02   0.156E+01 0.273E+00 -.130E-01   -.556E-02 0.190E-02 0.580E-02
   -.174E+02 0.327E+02 0.114E+02   0.159E+02 -.325E+02 -.114E+02   0.165E+01 -.288E+00 -.562E-01   -.366E-02 -.213E-02 0.566E-02
   -.163E+02 -.340E+02 0.111E+02   0.148E+02 0.339E+02 -.111E+02   0.164E+01 0.259E+00 -.452E-01   -.327E-02 0.487E-02 0.346E-02
   -.162E+02 0.328E+02 0.122E+02   0.147E+02 -.327E+02 -.121E+02   0.163E+01 -.284E+00 -.558E-01   -.578E-02 -.158E-02 0.514E-02
   -.162E+02 -.337E+02 0.108E+02   0.147E+02 0.336E+02 -.108E+02   0.162E+01 0.251E+00 -.279E-01   -.215E-02 0.486E-02 0.491E-02
   -.173E+02 0.332E+02 0.118E+02   0.158E+02 -.330E+02 -.117E+02   0.166E+01 -.285E+00 -.599E-01   -.462E-02 -.194E-02 0.398E-02
   -.155E+02 -.333E+02 0.115E+02   0.140E+02 0.332E+02 -.115E+02   0.161E+01 0.237E+00 -.329E-01   -.410E-02 0.409E-02 0.620E-02
   -.806E+02 0.182E+02 -.974E+02   0.107E+03 -.276E+02 0.106E+03   -.265E+02 0.939E+01 -.919E+01   0.123E-01 -.113E-01 -.117E-01
   0.846E+02 0.898E+02 0.650E+02   -.110E+03 -.932E+02 -.811E+02   0.256E+02 0.342E+01 0.161E+02   -.144E-01 0.115E-01 0.115E-02
   -.798E+02 -.185E+02 -.966E+02   0.106E+03 0.281E+02 0.106E+03   -.264E+02 -.955E+01 -.927E+01   0.116E-01 0.124E-01 -.106E-01
   0.849E+02 -.888E+02 0.650E+02   -.110E+03 0.920E+02 -.812E+02   0.255E+02 -.326E+01 0.162E+02   -.137E-01 -.392E-02 -.115E-02
   -.107E+03 0.132E+01 0.620E+02   0.121E+03 0.154E+02 -.778E+02   -.139E+02 -.168E+02 0.159E+02   0.398E-02 0.950E-02 -.894E-02
   -.107E+03 -.293E+01 0.626E+02   0.121E+03 -.137E+02 -.785E+02   -.139E+02 0.168E+02 0.160E+02   -.262E-02 -.164E-01 -.595E-02
   0.113E+03 -.524E+02 -.384E+02   -.127E+03 0.554E+02 0.624E+02   0.137E+02 -.292E+01 -.240E+02   0.138E-02 -.593E-02 0.132E-01
   0.113E+03 0.514E+02 -.382E+02   -.126E+03 -.543E+02 0.621E+02   0.136E+02 0.278E+01 -.240E+02   -.505E-02 0.193E-02 0.119E-01
   -.802E+02 0.183E+02 -.971E+02   0.107E+03 -.279E+02 0.106E+03   -.264E+02 0.946E+01 -.924E+01   0.117E-01 -.125E-01 -.153E-01
   0.850E+02 0.901E+02 0.659E+02   -.111E+03 -.935E+02 -.820E+02   0.255E+02 0.336E+01 0.162E+02   -.139E-01 0.156E-01 0.354E-02
   -.803E+02 -.186E+02 -.963E+02   0.107E+03 0.282E+02 0.105E+03   -.263E+02 -.954E+01 -.926E+01   0.105E-01 0.119E-01 -.266E-02
   0.848E+02 -.889E+02 0.648E+02   -.110E+03 0.922E+02 -.808E+02   0.256E+02 -.337E+01 0.161E+02   -.133E-01 -.862E-02 -.398E-03
   -.107E+03 0.155E+01 0.621E+02   0.121E+03 0.151E+02 -.779E+02   -.139E+02 -.168E+02 0.159E+02   -.319E-03 0.143E-01 -.753E-02
   -.107E+03 -.327E+01 0.630E+02   0.121E+03 -.134E+02 -.790E+02   -.139E+02 0.168E+02 0.159E+02   -.579E-02 -.190E-01 -.412E-02
   0.113E+03 -.523E+02 -.376E+02   -.127E+03 0.552E+02 0.616E+02   0.137E+02 -.291E+01 -.241E+02   0.439E-02 -.712E-02 0.171E-01
   0.113E+03 0.516E+02 -.383E+02   -.126E+03 -.544E+02 0.623E+02   0.136E+02 0.274E+01 -.240E+02   -.103E-02 0.423E-02 0.127E-01
   -.811E+02 0.185E+02 -.972E+02   0.107E+03 -.280E+02 0.106E+03   -.264E+02 0.943E+01 -.919E+01   0.105E-01 -.119E-01 -.130E-01
   0.847E+02 0.903E+02 0.652E+02   -.110E+03 -.936E+02 -.813E+02   0.255E+02 0.339E+01 0.162E+02   -.149E-01 0.148E-01 0.156E-02
   -.802E+02 -.184E+02 -.970E+02   0.107E+03 0.279E+02 0.106E+03   -.264E+02 -.952E+01 -.925E+01   0.118E-01 0.122E-01 -.789E-02
   0.857E+02 -.884E+02 0.653E+02   -.111E+03 0.915E+02 -.814E+02   0.256E+02 -.326E+01 0.161E+02   -.123E-01 -.997E-02 0.115E-02
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   0.846E+02 -.899E+02 0.650E+02   -.110E+03 0.932E+02 -.811E+02   0.256E+02 -.342E+01 0.161E+02   -.146E-01 -.121E-01 0.137E-02
   -.107E+03 0.304E+01 0.626E+02   0.121E+03 0.136E+02 -.786E+02   -.139E+02 -.168E+02 0.160E+02   -.434E-02 0.180E-01 -.534E-02
   -.107E+03 -.976E+00 0.623E+02   0.121E+03 -.158E+02 -.780E+02   -.139E+02 0.169E+02 0.157E+02   -.136E-02 -.134E-01 -.640E-02
   0.112E+03 -.512E+02 -.382E+02   -.126E+03 0.541E+02 0.622E+02   0.136E+02 -.283E+01 -.241E+02   -.407E-03 -.388E-02 0.144E-01
   0.113E+03 0.524E+02 -.383E+02   -.127E+03 -.554E+02 0.623E+02   0.137E+02 0.292E+01 -.240E+02   0.191E-02 0.620E-02 0.137E-01
   -.803E+02 0.186E+02 -.964E+02   0.107E+03 -.282E+02 0.106E+03   -.263E+02 0.954E+01 -.928E+01   0.104E-01 -.116E-01 -.199E-02
   0.848E+02 0.887E+02 0.650E+02   -.110E+03 -.919E+02 -.812E+02   0.255E+02 0.325E+01 0.162E+02   -.138E-01 0.329E-02 -.150E-02
   -.806E+02 -.182E+02 -.974E+02   0.107E+03 0.276E+02 0.107E+03   -.265E+02 -.937E+01 -.920E+01   0.123E-01 0.113E-01 -.125E-01
   0.850E+02 -.901E+02 0.658E+02   -.111E+03 0.934E+02 -.820E+02   0.255E+02 -.336E+01 0.162E+02   -.137E-01 -.142E-01 0.336E-02
   -.107E+03 0.325E+01 0.630E+02   0.121E+03 0.134E+02 -.790E+02   -.139E+02 -.168E+02 0.159E+02   -.487E-02 0.179E-01 -.438E-02
   -.107E+03 -.125E+01 0.620E+02   0.121E+03 -.155E+02 -.778E+02   -.139E+02 0.168E+02 0.158E+02   0.425E-02 -.902E-02 -.900E-02
   0.113E+03 -.515E+02 -.382E+02   -.126E+03 0.543E+02 0.622E+02   0.136E+02 -.280E+01 -.240E+02   -.567E-02 -.180E-02 0.114E-01
   0.113E+03 0.522E+02 -.376E+02   -.127E+03 -.551E+02 0.616E+02   0.137E+02 0.290E+01 -.241E+02   0.343E-02 0.646E-02 0.165E-01
   0.644E+01 -.195E+02 -.222E+01   -.623E+01 0.179E+02 0.299E+01   -.214E+00 0.137E+01 -.731E+00   -.227E-03 -.162E-02 -.104E-02
   0.649E+01 0.193E+02 -.199E+01   -.625E+01 -.178E+02 0.280E+01   -.271E+00 -.141E+01 -.756E+00   -.156E-02 0.118E-02 -.931E-03
   0.655E+01 -.196E+02 -.198E+01   -.631E+01 0.181E+02 0.280E+01   -.251E+00 0.139E+01 -.775E+00   -.335E-03 -.248E-02 -.147E-02
   0.660E+01 0.195E+02 -.152E+01   -.635E+01 -.180E+02 0.236E+01   -.266E+00 -.136E+01 -.776E+00   -.114E-02 0.190E-02 0.245E-03
   0.644E+01 -.197E+02 -.210E+01   -.622E+01 0.181E+02 0.287E+01   -.220E+00 0.140E+01 -.717E+00   -.769E-03 -.207E-02 -.108E-02
   0.640E+01 0.193E+02 -.202E+01   -.616E+01 -.178E+02 0.286E+01   -.232E+00 -.137E+01 -.788E+00   -.550E-03 0.198E-02 -.665E-03
   0.709E+01 -.167E+02 -.245E+01   -.683E+01 0.152E+02 0.328E+01   -.261E+00 0.132E+01 -.765E+00   -.155E-02 0.224E-03 0.621E-04
   0.726E+01 0.167E+02 -.231E+01   -.696E+01 -.152E+02 0.315E+01   -.313E+00 -.134E+01 -.791E+00   -.159E-02 -.140E-03 -.720E-03
   0.725E+01 -.167E+02 -.230E+01   -.694E+01 0.152E+02 0.314E+01   -.311E+00 0.134E+01 -.787E+00   -.173E-02 0.226E-03 -.776E-03
   0.741E+01 0.169E+02 -.186E+01   -.710E+01 -.154E+02 0.272E+01   -.333E+00 -.136E+01 -.795E+00   -.214E-02 0.105E-03 -.996E-04
   0.741E+01 -.168E+02 -.189E+01   -.710E+01 0.153E+02 0.276E+01   -.329E+00 0.135E+01 -.799E+00   -.195E-02 -.266E-03 0.118E-03
   0.706E+01 0.167E+02 -.244E+01   -.680E+01 -.152E+02 0.327E+01   -.256E+00 -.132E+01 -.763E+00   -.161E-02 -.241E-03 0.357E-03
   0.642E+01 -.193E+02 -.202E+01   -.619E+01 0.178E+02 0.287E+01   -.240E+00 0.139E+01 -.784E+00   -.701E-03 -.191E-02 -.806E-03
   0.656E+01 0.195E+02 -.199E+01   -.632E+01 -.180E+02 0.281E+01   -.255E+00 -.139E+01 -.773E+00   -.455E-03 0.237E-02 -.134E-02
   0.656E+01 -.193E+02 -.197E+01   -.631E+01 0.178E+02 0.279E+01   -.278E+00 0.141E+01 -.764E+00   -.158E-02 -.114E-02 -.722E-03
   0.648E+01 0.196E+02 -.207E+01   -.626E+01 -.181E+02 0.283E+01   -.226E+00 -.139E+01 -.718E+00   -.673E-03 0.188E-02 -.903E-03
   0.663E+01 -.194E+02 -.157E+01   -.638E+01 0.179E+02 0.240E+01   -.265E+00 0.135E+01 -.776E+00   -.124E-02 -.159E-02 0.363E-03
   0.643E+01 0.194E+02 -.224E+01   -.622E+01 -.179E+02 0.301E+01   -.210E+00 -.137E+01 -.731E+00   -.258E-03 0.161E-02 -.130E-02
   0.645E+01 -.195E+02 -.223E+01   -.623E+01 0.180E+02 0.300E+01   -.213E+00 0.137E+01 -.728E+00   -.282E-03 -.161E-02 -.980E-03
   0.650E+01 0.193E+02 -.198E+01   -.626E+01 -.178E+02 0.279E+01   -.274E+00 -.141E+01 -.761E+00   -.155E-02 0.117E-02 -.972E-03
   0.651E+01 -.196E+02 -.197E+01   -.628E+01 0.180E+02 0.278E+01   -.245E+00 0.139E+01 -.779E+00   -.209E-03 -.257E-02 -.159E-02
   0.663E+01 0.195E+02 -.151E+01   -.637E+01 -.180E+02 0.235E+01   -.270E+00 -.136E+01 -.779E+00   -.123E-02 0.189E-02 0.333E-03
   0.643E+01 -.197E+02 -.212E+01   -.621E+01 0.181E+02 0.289E+01   -.222E+00 0.140E+01 -.712E+00   -.834E-03 -.198E-02 -.984E-03
   0.640E+01 0.192E+02 -.200E+01   -.616E+01 -.178E+02 0.284E+01   -.236E+00 -.137E+01 -.790E+00   -.467E-03 0.197E-02 -.720E-03
   0.708E+01 -.167E+02 -.246E+01   -.683E+01 0.152E+02 0.329E+01   -.260E+00 0.133E+01 -.760E+00   -.157E-02 0.214E-04 -.116E-03
   0.728E+01 0.168E+02 -.232E+01   -.697E+01 -.153E+02 0.316E+01   -.313E+00 -.134E+01 -.783E+00   -.176E-02 -.997E-04 -.751E-03
   0.722E+01 -.167E+02 -.230E+01   -.692E+01 0.152E+02 0.314E+01   -.308E+00 0.133E+01 -.790E+00   -.174E-02 0.491E-03 -.521E-03
   0.741E+01 0.169E+02 -.184E+01   -.709E+01 -.154E+02 0.270E+01   -.333E+00 -.135E+01 -.801E+00   -.202E-02 -.588E-04 0.127E-03
   0.740E+01 -.168E+02 -.189E+01   -.709E+01 0.153E+02 0.275E+01   -.330E+00 0.135E+01 -.799E+00   -.181E-02 -.382E-03 0.347E-04
   0.708E+01 0.167E+02 -.243E+01   -.682E+01 -.152E+02 0.327E+01   -.262E+00 -.132E+01 -.763E+00   -.158E-02 -.599E-04 0.158E-03
   0.639E+01 -.192E+02 -.201E+01   -.616E+01 0.177E+02 0.286E+01   -.235E+00 0.137E+01 -.790E+00   -.599E-03 -.174E-02 -.683E-03
   0.657E+01 0.195E+02 -.198E+01   -.632E+01 -.180E+02 0.280E+01   -.257E+00 -.139E+01 -.774E+00   -.354E-03 0.229E-02 -.127E-02
   0.657E+01 -.193E+02 -.197E+01   -.631E+01 0.178E+02 0.279E+01   -.283E+00 0.141E+01 -.761E+00   -.158E-02 -.135E-02 -.830E-03
   0.646E+01 0.196E+02 -.208E+01   -.624E+01 -.181E+02 0.285E+01   -.223E+00 -.140E+01 -.715E+00   -.661E-03 0.207E-02 -.114E-02
   0.662E+01 -.194E+02 -.156E+01   -.636E+01 0.179E+02 0.239E+01   -.264E+00 0.135E+01 -.780E+00   -.131E-02 -.158E-02 0.364E-03
   0.644E+01 0.194E+02 -.222E+01   -.623E+01 -.179E+02 0.299E+01   -.212E+00 -.136E+01 -.732E+00   -.409E-03 0.144E-02 -.112E-02
 -----------------------------------------------------------------------------------------------
   0.850E+00 0.120E-01 0.704E+02   0.679E-12 0.586E-12 -.258E-13   -.200E-01 -.699E-03 -.726E+02   -.330E+00 -.479E-03 0.117E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55219      3.53369      2.20885         0.072951     -0.110043      0.026692
      4.49576      1.77886      4.72895         0.048443      0.131785     -0.045134
      1.68960      3.53010      7.07112         0.035011     -0.062473     -0.000953
      4.63183      1.77799      9.58725         0.059137      0.147140      0.004258
      1.83033      3.53210     11.92897         0.036706     -0.084971     -0.036171
      4.77113      1.78074     14.44902         0.012294      0.103345     -0.007699
      1.56038      8.85436      2.21010         0.019639     -0.127874     -0.031102
      4.49849      7.08641      4.73085         0.019644      0.101266     -0.015142
      1.69821      8.85443      7.07022         0.013036     -0.133058      0.012620
      4.63605      7.08547      9.58871         0.026269      0.131718     -0.026743
      1.83685      8.85344     11.93103         0.020557     -0.104325     -0.011145
      4.77423      7.08538     14.44888         0.010982      0.132212      0.011793
      1.55599     14.16164      2.20879         0.058246     -0.141598      0.004188
      4.49164     12.40770      4.72863         0.035627      0.083686     -0.032788
      1.69520     14.15919      7.07071         0.009481     -0.105933     -0.010754
      4.62797     12.40627      9.58766         0.075044      0.105214      0.025198
      1.83412     14.16107     11.92946         0.049028     -0.133897     -0.042618
      4.76542     12.40966     14.44978         0.035059      0.064045     -0.004969
      7.28955      3.53359      2.38718         0.071795     -0.108035      0.026829
     10.23311      1.77891      4.90728         0.049754      0.128465     -0.044063
      7.42698      3.53007      7.24952         0.035775     -0.060621     -0.001840
     10.36926      1.77810      9.76552         0.058690      0.144173      0.006124
      7.56770      3.53213     12.10729         0.035936     -0.086184     -0.037734
     10.50857      1.78080     14.62739         0.008530      0.102443     -0.008815
      7.29781      8.85434      2.38850         0.017622     -0.126820     -0.032944
     10.23595      7.08647      4.90902         0.018625      0.099336     -0.011402
      7.43562      8.85442      7.24841         0.011959     -0.132663      0.017192
     10.37360      7.08553      9.76709         0.021798      0.127545     -0.026106
      7.57436      8.85341     12.10933         0.016071     -0.103534     -0.010682
     10.51165      7.08539     14.62725         0.007954      0.132239      0.012574
      7.29337     14.16160      2.38712         0.057560     -0.140473      0.004815
     10.22899     12.40761      4.90707         0.035589      0.084059     -0.036771
      7.43250     14.15911      7.24910         0.011020     -0.103198     -0.012080
     10.36545     12.40618      9.76587         0.073070      0.109294      0.028628
      7.57144     14.16111     12.10780         0.050837     -0.133882     -0.042910
     10.50283     12.40970     14.62807         0.034270      0.061543     -0.002937
      1.46884      3.74851      3.97911        -0.051578     -0.067730     -0.055178
      1.59845      1.79460      1.78359        -0.000304      0.091919      0.055383
      4.26342      1.57050      1.64143        -0.040477      0.082989     -0.097891
      4.54427      3.51971      4.30025        -0.011284     -0.133991      0.060114
     11.45690      0.59166      4.49503        -0.022277     -0.114422      0.043063
      2.77656      4.71585      1.79706        -0.000199      0.103138      0.016474
      0.10618      4.17817      1.36961         0.007138      0.041831      0.037301
      3.04130      1.13944      3.89234         0.033322     -0.043543     -0.037805
      1.60320      3.74440      8.84030        -0.040312     -0.075549     -0.052330
      1.73862      1.79430      6.64253        -0.041240      0.063912      0.031435
      4.40041      1.56802      6.49874        -0.009601      0.087084     -0.088003
      4.67744      3.52020      9.16451        -0.007261     -0.138933      0.053092
     11.59256      0.59086      9.35452        -0.012208     -0.116983      0.035627
      2.91118      4.71388      6.65992         0.017205      0.100279      0.004768
      0.24124      4.17703      6.23274         0.021473      0.037367     -0.027025
      3.18023      1.14058      8.74856         0.018722     -0.040035      0.009923
      1.74161      3.74834     13.69700         0.026293     -0.093779     -0.061488
      1.87733      1.79490     11.50006        -0.002039      0.071820      0.055384
      4.54216      1.56936     11.35908        -0.062326      0.070210     -0.081987
      4.82153      3.52065     14.02251        -0.085764     -0.155934      0.021072
     11.73069      0.59204     14.21870        -0.006675     -0.060511      0.003924
      3.05114      4.71628     11.51370         0.013616      0.076748      0.016783
      0.38020      4.17842     11.09257         0.022793      0.038366     -0.007532
      3.31655      1.13895     13.61100         0.054943     -0.023650     -0.029670
      1.47404      9.08045      3.97853        -0.036529     -0.102139     -0.076935
      1.61366      7.11468      1.78091         0.005499      0.093864      0.070150
      4.27315      6.86070      1.64009        -0.053288      0.102600     -0.096067
      4.55385      8.82478      4.29980        -0.028697     -0.097176      0.054907
     11.46398      5.90613      4.49360        -0.012078     -0.064913      0.031060
      2.78753     10.03519      1.79413        -0.012258      0.075386      0.033041
      0.10580      9.50155      1.37372         0.056261      0.024461      0.001879
      3.04414      6.43777      3.89410         0.053970     -0.022568     -0.020507
      1.61150      9.07920      8.84032        -0.053150     -0.101071     -0.095534
      1.75100      7.11456      6.64201        -0.014859      0.100549      0.054954
      4.40889      6.85765      6.49945        -0.027252      0.111089     -0.095547
      4.68942      8.82530      9.15938         0.008486     -0.093729      0.072962
     11.60071      5.90453      9.35112        -0.012120     -0.077198      0.035169
      2.92631     10.03446      6.65713        -0.006586      0.020286      0.002706
      0.24571      9.50362      6.23208         0.054655      0.020861     -0.006409
      3.18169      6.43853      8.75245         0.052170     -0.026776      0.000718
      1.74754      9.08264     13.69959        -0.031313     -0.111222     -0.094585
      1.89217      7.11500     11.50032        -0.025828      0.094980      0.055057
      4.54999      6.85994     11.35739        -0.041545      0.099720     -0.077531
      4.82658      8.82526     14.02061        -0.010588     -0.098847      0.056522
     11.73944      5.90511     14.21394        -0.006480     -0.015021      0.001878
      3.06499     10.03348     11.51581        -0.009571      0.067156      0.028654
      0.38268      9.50222     11.09438         0.051686      0.023453     -0.023686
      3.32155      6.43631     13.61085         0.055967     -0.021822     -0.009225
      1.46655     14.37044      3.98057        -0.061914     -0.071765     -0.082568
      1.60188     12.41967      1.78581        -0.010728      0.137127      0.051915
      4.26478     12.19474      1.63985        -0.036733      0.076779     -0.052485
      4.53864     14.14494      4.29952         0.002490     -0.071721      0.056876
     11.44997     11.22358      4.49199         0.012709     -0.074496      0.015753
      2.77932     15.34896      1.79799        -0.011041      0.116712      0.034603
      0.10441     14.79902      1.36980         0.019185      0.040282      0.014185
      3.04161     11.76105      3.89217         0.024819     -0.037215     -0.005034
      1.60202     14.36958      8.84214        -0.040103     -0.083678     -0.101269
      1.74543     12.41897      6.64410        -0.079471      0.158096      0.025725
      4.40331     12.19119      6.49680         0.020538      0.091966     -0.062252
      4.67452     14.14480      9.16226        -0.002312     -0.081520      0.053685
     11.58957     11.22413      9.35411         0.003990     -0.105797      0.013987
      2.91768     15.34766      6.66185        -0.008423      0.065317      0.006223
      0.24057     14.80106      6.23231         0.058586      0.022330     -0.032409
      3.18227     11.76172      8.74865        -0.000497     -0.045455      0.029045
      1.73905     14.37184     13.69945        -0.010887     -0.085998     -0.093005
      1.88285     12.42005     11.50048        -0.010050      0.138398      0.061890
      4.54478     12.19069     11.35741        -0.052605      0.067300     -0.045645
      4.81456     14.14547     14.02071        -0.039361     -0.064642      0.033756
     11.72436     11.22587     14.21644         0.014604     -0.095720      0.004924
      3.05816     15.34817     11.51750        -0.022288      0.107452      0.039702
      0.37986     14.80089     11.09260         0.033084      0.042878     -0.032221
      3.31693     11.76273     13.61146         0.023229     -0.037404     -0.029133
      7.20621      3.74850      4.15743        -0.053616     -0.066852     -0.054307
      7.33578      1.79457      1.96190        -0.000624      0.091344      0.055306
     10.00076      1.57049      1.81982        -0.039086      0.083884     -0.099348
     10.28166      3.51974      4.47864        -0.012539     -0.135000      0.059059
      5.71947      0.59166      4.31678        -0.020735     -0.111570      0.040980
      8.51389      4.71576      1.97536        -0.000420      0.105278      0.016973
      5.84351      4.17814      1.54797         0.007705      0.041971      0.032993
      8.77860      1.13942      4.07064         0.034254     -0.042487     -0.034408
      7.34060      3.74436      9.01855        -0.042765     -0.074522     -0.047814
      7.47601      1.79449      6.82089        -0.040219      0.058901      0.031250
     10.13781      1.56797      6.67714        -0.010318      0.087200     -0.089848
     10.41493      3.52015      9.34275        -0.008988     -0.136432      0.052145
      5.85519      0.59082      9.17611        -0.012863     -0.118855      0.036287
      8.64855      4.71376      6.83831         0.018317      0.104325      0.005124
      5.97870      4.17695      6.41118         0.018890      0.038981     -0.031315
      8.91763      1.14063      8.92688         0.018468     -0.040153      0.011011
      7.47906      3.74830     13.87523         0.025741     -0.093434     -0.059306
      7.61451      1.79498     11.67833         0.001558      0.069611      0.056280
     10.27961      1.56949     11.53745        -0.064565      0.069900     -0.082818
     10.55890      3.52073     14.20096        -0.088021     -0.157451      0.020449
      5.99342      0.59209     14.04038        -0.007482     -0.061581      0.004025
      8.78843      4.71631     11.69203         0.014165      0.077037      0.015807
      6.11748      4.17847     11.27100         0.023636      0.038098     -0.007747
      9.05382      1.13892     13.78934         0.057353     -0.022293     -0.031002
      7.21138      9.08042      4.15684        -0.035726     -0.101997     -0.075379
      7.35100      7.11478      1.95927         0.004972      0.091108      0.069389
     10.01049      6.86067      1.81860        -0.054109      0.102547     -0.099096
     10.29122      8.82481      4.47812        -0.028285     -0.095890      0.054930
      5.72664      5.90623      4.31518        -0.012207     -0.068204      0.033252
      8.52484     10.03513      1.97247        -0.011091      0.075532      0.032592
      5.84315      9.50151      1.55216         0.056258      0.024952     -0.002016
      8.78142      6.43772      4.07256         0.054286     -0.022744     -0.024895
      7.34897      9.07914      9.01861        -0.058955     -0.098331     -0.094560
      7.48824      7.11462      6.82033        -0.010974      0.096364      0.055710
     10.14646      6.85771      6.67781        -0.032839      0.109575     -0.096294
     10.42692      8.82521      9.33786         0.003671     -0.094051      0.070220
      5.86329      5.90451      9.17276        -0.012372     -0.078099      0.035945
      8.66356     10.03453      6.83560        -0.004835      0.019621      0.000374
      5.98306      9.50360      6.41048         0.054074      0.021299     -0.010452
      8.91901      6.43855      8.93087         0.054585     -0.026196     -0.000686
      7.48494      9.08264     13.87786        -0.034154     -0.109880     -0.092883
      7.62956      7.11518     11.67865        -0.025623      0.091177      0.054266
     10.28733      6.85989     11.53584        -0.039941      0.100690     -0.080148
     10.56405      8.82531     14.19898        -0.013336     -0.101770      0.055431
      6.00208      5.90514     14.03551        -0.006331     -0.017067      0.002794
      8.80228     10.03346     11.69410        -0.007589      0.066741      0.026914
      6.11998      9.50216     11.27279         0.052682      0.024312     -0.026531
      9.05880      6.43626     13.78916         0.058290     -0.020750     -0.007919
      7.20388     14.37049      4.15893        -0.064930     -0.070491     -0.082226
      7.33922     12.41959      1.96414        -0.010727      0.137634      0.052194
     10.00212     12.19470      1.81831        -0.036463      0.077140     -0.056267
     10.27607     14.14483      4.47782         0.002176     -0.072150      0.056808
      5.71256     11.22363      4.31366         0.013589     -0.078127      0.016279
      8.51668     15.34901      1.97635        -0.011605      0.115983      0.034758
      5.84169     14.79906      1.54816         0.020604      0.039612      0.013503
      8.77898     11.76103      4.07049         0.024574     -0.037622     -0.003771
      7.33931     14.36959      9.02049        -0.037971     -0.084672     -0.102095
      7.48287     12.41893      6.82250        -0.083274      0.160204      0.023547
     10.14057     12.19114      6.67509         0.024058      0.093054     -0.061033
     10.41180     14.14504      9.34052        -0.000624     -0.087444      0.055493
      5.85211     11.22432      9.17570         0.005390     -0.107637      0.014711
      8.65506     15.34769      6.84013        -0.010810      0.063422      0.007074
      5.97788     14.80109      6.41067         0.059150      0.022131     -0.030039
      8.91951     11.76165      8.92692         0.003051     -0.043915      0.031802
      7.47649     14.37180     13.87774        -0.013049     -0.085101     -0.090887
      7.62020     12.42016     11.67885        -0.009242      0.135349      0.061444
     10.28220     12.19072     11.53591        -0.054553      0.066382     -0.050918
     10.55196     14.14552     14.19907        -0.040901     -0.065707      0.033828
      5.98700     11.22599     14.03810         0.015622     -0.100021      0.005586
      8.79551     15.34815     11.69582        -0.022058      0.110277      0.039941
      6.11726     14.80088     11.27092         0.031546      0.043446     -0.033428
      9.05427     11.76274     13.78975         0.024135     -0.037608     -0.028538
     11.57902      4.36561      4.99371         0.001174     -0.111546      0.011889
      2.89902      0.95113      2.29607        -0.032089      0.061866      0.032986
     11.71496      4.36451      9.85399        -0.014643     -0.099327      0.009272
      3.03705      0.94951      7.15406        -0.015260      0.078717      0.031278
     11.85520      4.36588     14.71142        -0.003638     -0.088224      0.025195
      3.17664      0.95072     12.01473        -0.000432      0.066456      0.027006
     11.57847      9.68515      4.99276        -0.006795     -0.113121      0.040287
      2.90253      6.25570      2.29784        -0.013574      0.105832      0.020263
     11.71564      9.68427      9.85477        -0.013446     -0.106284      0.023087
      3.03874      6.25403      7.15692        -0.028166      0.112537      0.034296
     11.85180      9.68590     14.71384        -0.024191     -0.115355      0.034290
      3.17964      6.25464     12.01470        -0.005253      0.118530      0.041872
     11.57560     14.98885      4.99249        -0.006956     -0.057801      0.033398
      2.90180     11.57521      2.29690        -0.016359      0.096762      0.011873
     11.71209     14.98880      9.85316        -0.029502     -0.061143      0.029771
      3.04201     11.57382      7.15476        -0.005795      0.091558      0.019179
     11.85014     14.99047     14.71105        -0.012970     -0.087416      0.031253
      3.18016     11.57408     12.01569        -0.001936      0.112909      0.012290
      5.84161      4.36563      4.81540         0.002887     -0.111624      0.012250
      8.63639      0.95120      2.47445        -0.033354      0.059095      0.030831
      5.97761      4.36445      9.67572        -0.015499     -0.098165      0.006443
      8.77438      0.94947      7.33242        -0.014568      0.080068      0.029744
      6.11792      4.36584     14.53293        -0.006252     -0.087851      0.028874
      8.91401      0.95081     12.19297        -0.001735      0.066064      0.028721
      5.84111      9.68503      4.81433        -0.008731     -0.108509      0.042869
      8.63974      6.25567      2.47613        -0.010443      0.104651      0.024952
      5.97826      9.68451      9.67644        -0.013036     -0.114810      0.020664
      8.77612      6.25401      7.33527        -0.026452      0.115263      0.032942
      6.11441      9.68591     14.53549        -0.024902     -0.116686      0.034871
      8.91697      6.25465     12.19298        -0.005674      0.118859      0.044435
      5.83814     14.98905      4.81427        -0.003657     -0.066028      0.029958
      8.63912     11.57511      2.47525        -0.015589      0.099302      0.010979
      5.97472     14.98869      9.67475        -0.029643     -0.057024      0.032207
      8.77937     11.57389      7.33302        -0.006453      0.088133      0.023397
      6.11280     14.99045     14.53268        -0.012695     -0.087436      0.031741
      8.91747     11.57391     12.19397         0.000298      0.121085      0.013417
 -----------------------------------------------------------------------------------
    total drift:                                0.500730      0.010815     -2.107334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.59948137 eV

  energy  without entropy=    -2067.59948134  energy(sigma->0) =    -2067.59948135

 d Force =-0.1279019E-02[-0.152E-02,-0.103E-02]  d Energy =-0.8452592E-04-0.119E-02
 d Force =-0.5468549E+01[-0.547E+01,-0.547E+01]  d Ewald  =-0.1244178E+02 0.697E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8704: real time      2.8717


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0448: real time      0.1005
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0035: real time      0.0035

 real space projection operators:
  total allocation   :      23785.11 KBytes
  max/ min on nodes  :       5946.53       5946.03

    ORTHCH:  cpu time      0.8249: real time      0.8256
     LOOP+:  cpu time     73.5903: real time     73.7561


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1094: real time      1.1097
    SETDIJ:  cpu time      1.7565: real time      1.7572
     EDDAV:  cpu time     11.8143: real time     11.8221
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.3462: real time      0.3466
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0302: real time     15.0394

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.1000690E-01  (-0.6556714E+00)
 number of electron    1296.0000047 magnetization     144.0000009
 augmentation part      230.5245038 magnetization     101.7693295

 Broyden mixing:
  rms(total) = 0.14289E+00    rms(broyden)= 0.14269E+00
  rms(prec ) = 0.14573E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28737.32020719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.64310124
  PAW double counting   =    189579.84403999  -190454.60528633
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7875.79843692
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.60944766 eV

  energy without entropy =    -2067.60944764  energy(sigma->0) =    -2067.60944765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1242: real time      1.1376
    SETDIJ:  cpu time      1.7536: real time      1.7545
    EDDIAG:  cpu time      2.3392: real time      2.3408
  RMM-DIIS:  cpu time      8.4844: real time      8.4916
    ORTHCH:  cpu time      0.6243: real time      0.6249
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3465: real time      0.3465
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6744: real time     14.6982

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) :-0.2649303E-01  (-0.1627310E-01)
 number of electron    1296.0000047 magnetization     144.0000009
 augmentation part      230.4363587 magnetization     101.8005971

 Broyden mixing:
  rms(total) = 0.89040E-01    rms(broyden)= 0.89004E-01
  rms(prec ) = 0.90561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28747.57278966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.18523684
  PAW double counting   =    189314.08469326  -190189.18105446
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7865.77936821
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.63594068 eV

  energy without entropy =    -2067.63594067  energy(sigma->0) =    -2067.63594068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1389
    SETDIJ:  cpu time      1.7566: real time      1.7575
    EDDIAG:  cpu time      2.3367: real time      2.3389
  RMM-DIIS:  cpu time      8.8206: real time      8.8279
    ORTHCH:  cpu time      0.6363: real time      0.6370
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3474: real time      0.3474
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.0238: real time     15.0504

 eigenvalue-minimisations  :  3802
 total energy-change (2. order) :-0.7758592E-02  (-0.3550607E-02)
 number of electron    1296.0000047 magnetization     144.0000009
 augmentation part      230.4754537 magnetization     101.7772571

 Broyden mixing:
  rms(total) = 0.58365E-01    rms(broyden)= 0.58343E-01
  rms(prec ) = 0.60068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5615
  0.6863  0.4367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28750.10893025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.42710147
  PAW double counting   =    189245.86003557  -190120.64131474
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7863.80793288
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64369928 eV

  energy without entropy =    -2067.64369926  energy(sigma->0) =    -2067.64369927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1251: real time      1.1382
    SETDIJ:  cpu time      1.7522: real time      1.7528
    EDDIAG:  cpu time      2.2960: real time      2.2978
  RMM-DIIS:  cpu time      8.7705: real time      8.7779
    ORTHCH:  cpu time      0.6223: real time      0.6228
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3443: real time      0.3444
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9134: real time     14.9367

 eigenvalue-minimisations  :  3765
 total energy-change (2. order) :-0.2493881E-03  (-0.6316136E-03)
 number of electron    1296.0000047 magnetization     144.0000008
 augmentation part      230.4111259 magnetization     101.7867677

 Broyden mixing:
  rms(total) = 0.46542E-01    rms(broyden)= 0.46527E-01
  rms(prec ) = 0.47549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  1.0174  0.6616  0.3193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28751.28981591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.31804352
  PAW double counting   =    189219.32000972  -190094.28689460
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7862.33263294
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64394866 eV

  energy without entropy =    -2067.64394864  energy(sigma->0) =    -2067.64394865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1367
    SETDIJ:  cpu time      1.7565: real time      1.7573
    EDDIAG:  cpu time      2.3462: real time      2.3481
  RMM-DIIS:  cpu time      8.6048: real time      8.6118
    ORTHCH:  cpu time      0.6186: real time      0.6193
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3966: real time      0.3966
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.8465: real time     14.8727

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.7737425E-04  (-0.1980394E-03)
 number of electron    1296.0000047 magnetization     144.0000008
 augmentation part      230.4208085 magnetization     101.7784729

 Broyden mixing:
  rms(total) = 0.18491E-01    rms(broyden)= 0.18464E-01
  rms(prec ) = 0.19015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8354
  1.5437  0.8370  0.6388  0.3221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28751.71801006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.39282090
  PAW double counting   =    189198.35740776  -190073.22454103
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7862.07889039
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64387129 eV

  energy without entropy =    -2067.64387127  energy(sigma->0) =    -2067.64387128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1407: real time      1.1564
    SETDIJ:  cpu time      1.7565: real time      1.7574
    EDDIAG:  cpu time      2.4089: real time      2.4110
  RMM-DIIS:  cpu time      8.2019: real time      8.2094
    ORTHCH:  cpu time      0.6476: real time      0.6478
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     14.1562: real time     14.1826

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) : 0.7792842E-06  (-0.8185150E-04)
 number of electron    1296.0000047 magnetization     144.0000008
 augmentation part      230.4208085 magnetization     101.7784729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.19248124
  Ewald energy   TEWEN  =    -60538.86717424
  -Hartree energ DENC   =    -28751.43148049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.34953336
  PAW double counting   =    189186.65738621  -190061.35305085
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7862.49360029
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64387051 eV

  energy without entropy =    -2067.64387049  energy(sigma->0) =    -2067.64387050


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6262       2 -54.6243       3 -54.6266       4 -54.6269       5 -54.6245
       6 -54.6237       7 -54.6274       8 -54.6241       9 -54.6271      10 -54.6274
      11 -54.6244      12 -54.6275      13 -54.6271      14 -54.6245      15 -54.6239
      16 -54.6263      17 -54.6243      18 -54.6265      19 -54.6263      20 -54.6244
      21 -54.6268      22 -54.6269      23 -54.6244      24 -54.6237      25 -54.6273
      26 -54.6244      27 -54.6273      28 -54.6273      29 -54.6243      30 -54.6274
      31 -54.6271      32 -54.6243      33 -54.6237      34 -54.6265      35 -54.6244
      36 -54.6265      37 -76.9713      38 -76.8502      39 -76.9683      40 -76.8546
      41 -77.2521      42 -77.2645      43 -76.8199      44 -76.8007      45 -76.9752
      46 -76.8548      47 -76.9698      48 -76.8560      49 -77.2503      50 -77.2708
      51 -76.8143      52 -76.8099      53 -76.9748      54 -76.8527      55 -76.9665
      56 -76.8577      57 -77.2554      58 -77.2680      59 -76.8124      60 -76.7994
      61 -76.9785      62 -76.8546      63 -76.9763      64 -76.8533      65 -77.2731
      66 -77.2721      67 -76.7985      68 -76.7939      69 -76.9767      70 -76.8547
      71 -76.9784      72 -76.8542      73 -77.2716      74 -77.2746      75 -76.7987
      76 -76.7985      77 -76.9788      78 -76.8530      79 -76.9780      80 -76.8550
      81 -77.2747      82 -77.2731      83 -76.7938      84 -76.7987      85 -76.9670
      86 -76.8562      87 -76.9751      88 -76.8521      89 -77.2685      90 -77.2501
      91 -76.8099      92 -76.8124      93 -76.9683      94 -76.8572      95 -76.9743
      96 -76.8510      97 -77.2655      98 -77.2548      99 -76.7988     100 -76.8202
     101 -76.9700     102 -76.8545     103 -76.9721     104 -76.8546     105 -77.2714
     106 -77.2522     107 -76.8004     108 -76.8141     109 -76.9711     110 -76.8503
     111 -76.9683     112 -76.8547     113 -77.2522     114 -77.2645     115 -76.8198
     116 -76.8006     117 -76.9755     118 -76.8551     119 -76.9698     120 -76.8560
     121 -77.2500     122 -77.2709     123 -76.8143     124 -76.8099     125 -76.9747
     126 -76.8528     127 -76.9664     128 -76.8578     129 -77.2553     130 -77.2680
     131 -76.8125     132 -76.7992     133 -76.9785     134 -76.8546     135 -76.9761
     136 -76.8533     137 -77.2729     138 -77.2723     139 -76.7984     140 -76.7935
     141 -76.9765     142 -76.8546     143 -76.9781     144 -76.8545     145 -77.2713
     146 -77.2747     147 -76.7985     148 -76.7984     149 -76.9787     150 -76.8534
     151 -76.9780     152 -76.8550     153 -77.2746     154 -77.2733     155 -76.7935
     156 -76.7984     157 -76.9669     158 -76.8560     159 -76.9749     160 -76.8521
     161 -77.2682     162 -77.2501     163 -76.8096     164 -76.8126     165 -76.9684
     166 -76.8573     167 -76.9746     168 -76.8508     169 -77.2658     170 -77.2548
     171 -76.7988     172 -76.8199     173 -76.9701     174 -76.8545     175 -76.9718
     176 -76.8545     177 -77.2712     178 -77.2520     179 -76.8004     180 -76.8140
     181 -89.8861     182 -89.8789     183 -89.8866     184 -89.8782     185 -89.8836
     186 -89.8797     187 -89.8820     188 -89.8833     189 -89.8831     190 -89.8841
     191 -89.8846     192 -89.8822     193 -89.8800     194 -89.8864     195 -89.8789
     196 -89.8835     197 -89.8783     198 -89.8860     199 -89.8860     200 -89.8789
     201 -89.8867     202 -89.8784     203 -89.8835     204 -89.8799     205 -89.8819
     206 -89.8833     207 -89.8835     208 -89.8843     209 -89.8846     210 -89.8821
     211 -89.8799     212 -89.8865     213 -89.8786     214 -89.8833     215 -89.8784
     216 -89.8860



 E-fermi :   1.1797     XC(G=0): -10.3477     alpha+bet : -9.3761

 Fermi energy:         1.1796966168

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6418      1.00000
      2     -19.5027      1.00000
      3     -19.4899      1.00000
      4     -19.4693      1.00000
      5     -19.4653      1.00000
      6     -19.3956      1.00000
      7     -19.3955      1.00000
      8     -19.3552      1.00000
      9     -19.3511      1.00000
     10     -19.3439      1.00000
     11     -19.3396      1.00000
     12     -19.3368      1.00000
     13     -19.3367      1.00000
     14     -19.3267      1.00000
     15     -19.3267      1.00000
     16     -19.3170      1.00000
     17     -19.3168      1.00000
     18     -19.2769      1.00000
     19     -19.2768      1.00000
     20     -19.2600      1.00000
     21     -19.2600      1.00000
     22     -19.2510      1.00000
     23     -19.2509      1.00000
     24     -19.2176      1.00000
     25     -19.2176      1.00000
     26     -19.2097      1.00000
     27     -19.2096      1.00000
     28     -19.1868      1.00000
     29     -19.1829      1.00000
     30     -19.1813      1.00000
     31     -19.1776      1.00000
     32     -19.1716      1.00000
     33     -19.1675      1.00000
     34     -19.1650      1.00000
     35     -19.1601      1.00000
     36     -19.1190      1.00000
     37     -18.3416      1.00000
     38     -18.3329      1.00000
     39     -18.3185      1.00000
     40     -18.3150      1.00000
     41     -18.3113      1.00000
     42     -18.3077      1.00000
     43     -18.2591      1.00000
     44     -18.2414      1.00000
     45     -18.2413      1.00000
     46     -18.2354      1.00000
     47     -18.2353      1.00000
     48     -18.2317      1.00000
     49     -18.2316      1.00000
     50     -18.2261      1.00000
     51     -18.2259      1.00000
     52     -18.2130      1.00000
     53     -18.2130      1.00000
     54     -18.2063      1.00000
     55     -18.2062      1.00000
     56     -18.2034      1.00000
     57     -18.1998      1.00000
     58     -18.1560      1.00000
     59     -18.1559      1.00000
     60     -18.1446      1.00000
     61     -18.1420      1.00000
     62     -18.1414      1.00000
     63     -18.1383      1.00000
     64     -18.1176      1.00000
     65     -18.1175      1.00000
     66     -18.1122      1.00000
     67     -18.1121      1.00000
     68     -18.0486      1.00000
     69     -18.0473      1.00000
     70     -18.0472      1.00000
     71     -18.0446      1.00000
     72     -18.0409      1.00000
     73     -18.0384      1.00000
     74     -18.0042      1.00000
     75     -17.9960      1.00000
     76     -17.9959      1.00000
     77     -17.9925      1.00000
     78     -17.9925      1.00000
     79     -17.9709      1.00000
     80     -17.9609      1.00000
     81     -17.9599      1.00000
     82     -17.9584      1.00000
     83     -17.9574      1.00000
     84     -17.9483      1.00000
     85     -17.9483      1.00000
     86     -17.9350      1.00000
     87     -17.9341      1.00000
     88     -17.9325      1.00000
     89     -17.9324      1.00000
     90     -17.9269      1.00000
     91     -17.9268      1.00000
     92     -17.9202      1.00000
     93     -17.9201      1.00000
     94     -17.9187      1.00000
     95     -17.9185      1.00000
     96     -17.9140      1.00000
     97     -17.9125      1.00000
     98     -17.9076      1.00000
     99     -17.9075      1.00000
    100     -17.9053      1.00000
    101     -17.9032      1.00000
    102     -17.9026      1.00000
    103     -17.9025      1.00000
    104     -17.9003      1.00000
    105     -17.8974      1.00000
    106     -17.8860      1.00000
    107     -17.8860      1.00000
    108     -17.8859      1.00000
    109     -17.8842      1.00000
    110     -17.8842      1.00000
    111     -17.8841      1.00000
    112     -17.8817      1.00000
    113     -17.8725      1.00000
    114     -17.8636      1.00000
    115     -17.8625      1.00000
    116     -17.8621      1.00000
    117     -17.8594      1.00000
    118     -17.8586      1.00000
    119     -17.8431      1.00000
    120     -17.8409      1.00000
    121     -17.8399      1.00000
    122     -17.8378      1.00000
    123     -17.8377      1.00000
    124     -17.8377      1.00000
    125     -17.8356      1.00000
    126     -17.8336      1.00000
    127     -17.8309      1.00000
    128     -17.8308      1.00000
    129     -17.8300      1.00000
    130     -17.8297      1.00000
    131     -17.8295      1.00000
    132     -17.8288      1.00000
    133     -17.8250      1.00000
    134     -17.8083      1.00000
    135     -17.8083      1.00000
    136     -17.7958      1.00000
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    138     -17.7868      1.00000
    139     -17.7867      1.00000
    140     -17.7824      1.00000
    141     -17.7805      1.00000
    142     -17.7804      1.00000
    143     -17.7753      1.00000
    144     -17.7433      1.00000
    145      -6.7576      1.00000
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    147      -6.7176      1.00000
    148      -6.7153      1.00000
    149      -6.7123      1.00000
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    152      -6.7077      1.00000
    153      -6.7007      1.00000
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    180      -6.5101      1.00000
    181      -5.5889      1.00000
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    183      -5.5878      1.00000
    184      -5.5877      1.00000
    185      -5.4964      1.00000
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    200      -5.3935      1.00000
    201      -5.3879      1.00000
    202      -5.3874      1.00000
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    204      -5.3817      1.00000
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    206      -5.3664      1.00000
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    208      -5.3558      1.00000
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    210      -5.3532      1.00000
    211      -5.3532      1.00000
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    214      -5.3187      1.00000
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    220      -5.2818      1.00000
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    896      12.3513      0.00000
 Fermi energy:         1.1796966168

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4279      1.00000
      2     -19.2868      1.00000
      3     -19.2729      1.00000
      4     -19.2536      1.00000
      5     -19.2500      1.00000
      6     -19.1759      1.00000
      7     -19.1758      1.00000
      8     -19.1368      1.00000
      9     -19.1332      1.00000
     10     -19.1243      1.00000
     11     -19.1207      1.00000
     12     -19.1206      1.00000
     13     -19.1203      1.00000
     14     -19.1018      1.00000
     15     -19.1017      1.00000
     16     -19.0907      1.00000
     17     -19.0905      1.00000
     18     -19.0573      1.00000
     19     -19.0572      1.00000
     20     -19.0387      1.00000
     21     -19.0387      1.00000
     22     -19.0283      1.00000
     23     -19.0282      1.00000
     24     -18.9929      1.00000
     25     -18.9929      1.00000
     26     -18.9832      1.00000
     27     -18.9831      1.00000
     28     -18.9640      1.00000
     29     -18.9601      1.00000
     30     -18.9396      1.00000
     31     -18.9388      1.00000
     32     -18.9359      1.00000
     33     -18.9326      1.00000
     34     -18.9309      1.00000
     35     -18.9263      1.00000
     36     -18.8867      1.00000
     37     -18.1947      1.00000
     38     -18.1865      1.00000
     39     -18.1423      1.00000
     40     -18.1391      1.00000
     41     -18.1363      1.00000
     42     -18.1328      1.00000
     43     -18.0726      1.00000
     44     -18.0560      1.00000
     45     -18.0560      1.00000
     46     -18.0478      1.00000
     47     -18.0475      1.00000
     48     -18.0325      1.00000
     49     -18.0324      1.00000
     50     -18.0285      1.00000
     51     -18.0285      1.00000
     52     -18.0242      1.00000
     53     -18.0241      1.00000
     54     -18.0197      1.00000
     55     -18.0195      1.00000
     56     -17.9965      1.00000
     57     -17.9928      1.00000
     58     -17.9376      1.00000
     59     -17.9367      1.00000
     60     -17.9366      1.00000
     61     -17.9348      1.00000
     62     -17.9342      1.00000
     63     -17.9308      1.00000
     64     -17.9235      1.00000
     65     -17.9233      1.00000
     66     -17.9075      1.00000
     67     -17.9075      1.00000
     68     -17.8587      1.00000
     69     -17.8549      1.00000
     70     -17.8374      1.00000
     71     -17.8362      1.00000
     72     -17.8227      1.00000
     73     -17.7807      1.00000
     74     -17.7806      1.00000
     75     -17.7162      1.00000
     76     -17.7161      1.00000
     77     -17.7134      1.00000
     78     -17.7134      1.00000
     79     -17.6907      1.00000
     80     -17.6902      1.00000
     81     -17.6883      1.00000
     82     -17.6849      1.00000
     83     -17.6843      1.00000
     84     -17.6637      1.00000
     85     -17.6631      1.00000
     86     -17.6624      1.00000
     87     -17.6620      1.00000
     88     -17.6606      1.00000
     89     -17.6605      1.00000
     90     -17.6552      1.00000
     91     -17.6551      1.00000
     92     -17.6276      1.00000
     93     -17.6276      1.00000
     94     -17.6254      1.00000
     95     -17.6252      1.00000
     96     -17.6245      1.00000
     97     -17.6244      1.00000
     98     -17.6202      1.00000
     99     -17.6200      1.00000
    100     -17.6121      1.00000
    101     -17.6105      1.00000
    102     -17.6054      1.00000
    103     -17.6029      1.00000
    104     -17.5967      1.00000
    105     -17.5945      1.00000
    106     -17.5893      1.00000
    107     -17.5892      1.00000
    108     -17.5878      1.00000
    109     -17.5872      1.00000
    110     -17.5871      1.00000
    111     -17.5857      1.00000
    112     -17.5738      1.00000
    113     -17.5602      1.00000
    114     -17.5594      1.00000
    115     -17.5589      1.00000
    116     -17.5579      1.00000
    117     -17.5572      1.00000
    118     -17.5487      1.00000
    119     -17.5367      1.00000
    120     -17.5367      1.00000
    121     -17.5357      1.00000
    122     -17.5326      1.00000
    123     -17.5324      1.00000
    124     -17.5293      1.00000
    125     -17.5267      1.00000
    126     -17.5247      1.00000
    127     -17.5244      1.00000
    128     -17.5220      1.00000
    129     -17.5196      1.00000
    130     -17.5195      1.00000
    131     -17.5192      1.00000
    132     -17.5177      1.00000
    133     -17.5176      1.00000
    134     -17.4938      1.00000
    135     -17.4938      1.00000
    136     -17.4798      1.00000
    137     -17.4798      1.00000
    138     -17.4685      1.00000
    139     -17.4684      1.00000
    140     -17.4630      1.00000
    141     -17.4630      1.00000
    142     -17.4586      1.00000
    143     -17.4508      1.00000
    144     -17.4171      1.00000
    145      -6.2351      1.00000
    146      -6.2304      1.00000
    147      -6.1943      1.00000
    148      -6.1108      1.00000
    149      -6.1072      1.00000
    150      -6.1012      1.00000
    151      -6.1011      1.00000
    152      -6.0868      1.00000
    153      -6.0830      1.00000
    154      -6.0824      1.00000
    155      -6.0777      1.00000
    156      -6.0597      1.00000
    157      -6.0596      1.00000
    158      -6.0295      1.00000
    159      -6.0249      1.00000
    160      -6.0227      1.00000
    161      -6.0210      1.00000
    162      -6.0162      1.00000
    163      -6.0155      1.00000
    164      -6.0055      1.00000
    165      -5.9941      1.00000
    166      -5.9940      1.00000
    167      -5.9761      1.00000
    168      -5.9759      1.00000
    169      -5.9729      1.00000
    170      -5.9728      1.00000
    171      -5.9637      1.00000
    172      -5.9637      1.00000
    173      -5.9589      1.00000
    174      -5.9588      1.00000
    175      -5.9517      1.00000
    176      -5.9404      1.00000
    177      -5.8862      1.00000
    178      -5.8861      1.00000
    179      -5.8764      1.00000
    180      -5.8763      1.00000
    181      -4.8023      1.00000
    182      -4.7314      1.00000
    183      -4.7232      1.00000
    184      -4.6333      1.00000
    185      -4.6332      1.00000
    186      -4.6209      1.00000
    187      -4.6184      1.00000
    188      -4.6149      1.00000
    189      -4.6124      1.00000
    190      -4.6030      1.00000
    191      -4.6029      1.00000
    192      -4.5940      1.00000
    193      -4.5937      1.00000
    194      -4.5912      1.00000
    195      -4.5911      1.00000
    196      -4.5898      1.00000
    197      -4.5896      1.00000
    198      -4.5425      1.00000
    199      -4.5389      1.00000
    200      -4.5279      1.00000
    201      -4.5278      1.00000
    202      -4.5181      1.00000
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    802      11.0376      0.00000
    803      11.1084      0.00000
    804      11.1100      0.00000
    805      11.1110      0.00000
    806      11.1126      0.00000
    807      11.1815      0.00000
    808      11.1817      0.00000
    809      11.1866      0.00000
    810      11.1867      0.00000
    811      11.2119      0.00000
    812      11.2141      0.00000
    813      11.2144      0.00000
    814      11.2146      0.00000
    815      11.2169      0.00000
    816      11.2173      0.00000
    817      11.3075      0.00000
    818      11.3125      0.00000
    819      11.3249      0.00000
    820      11.3261      0.00000
    821      11.3268      0.00000
    822      11.3282      0.00000
    823      11.3690      0.00000
    824      11.3692      0.00000
    825      11.3776      0.00000
    826      11.3776      0.00000
    827      11.4062      0.00000
    828      11.4078      0.00000
    829      11.4081      0.00000
    830      11.4085      0.00000
    831      11.4116      0.00000
    832      11.4117      0.00000
    833      11.4563      0.00000
    834      11.5193      0.00000
    835      11.5193      0.00000
    836      11.5645      0.00000
    837      11.5687      0.00000
    838      11.5688      0.00000
    839      11.6019      0.00000
    840      11.6022      0.00000
    841      11.6476      0.00000
    842      11.6477      0.00000
    843      11.6510      0.00000
    844      11.6511      0.00000
    845      11.6737      0.00000
    846      11.6775      0.00000
    847      11.6841      0.00000
    848      11.6880      0.00000
    849      11.7023      0.00000
    850      11.7041      0.00000
    851      11.7709      0.00000
    852      11.7840      0.00000
    853      11.7851      0.00000
    854      11.7853      0.00000
    855      11.7923      0.00000
    856      11.7961      0.00000
    857      11.8413      0.00000
    858      11.8416      0.00000
    859      11.8428      0.00000
    860      11.8428      0.00000
    861      11.8540      0.00000
    862      11.8542      0.00000
    863      11.8747      0.00000
    864      11.8748      0.00000
    865      11.8885      0.00000
    866      11.8903      0.00000
    867      11.8924      0.00000
    868      11.8927      0.00000
    869      11.9656      0.00000
    870      11.9714      0.00000
    871      11.9755      0.00000
    872      12.0504      0.00000
    873      12.0525      0.00000
    874      12.0713      0.00000
    875      12.0770      0.00000
    876      12.1582      0.00000
    877      12.1659      0.00000
    878      12.2698      0.00000
    879      12.2864      0.00000
    880      12.2865      0.00000
    881      12.2915      0.00000
    882      12.2916      0.00000
    883      12.2921      0.00000
    884      12.2952      0.00000
    885      12.4513      0.00000
    886      12.4514      0.00000
    887      12.5744      0.00000
    888      12.6045      0.00000
    889      12.6046      0.00000
    890      12.6442      0.00000
    891      12.6475      0.00000
    892      12.6815      0.00000
    893      12.6844      0.00000
    894      12.6885      0.00000
    895      12.6970      0.00000
    896      12.7178      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.586  -0.069  -0.090  -0.051  -0.122 -10.980  -0.067  -0.086
 -0.069 -10.868   0.080  -0.138  -0.013  -0.067 -11.252   0.078
 -0.090   0.080 -10.487   0.050   0.114  -0.086   0.078 -10.883
 -0.051  -0.138   0.050 -10.699   0.059  -0.049  -0.134   0.049
 -0.122  -0.013   0.114   0.059 -10.660  -0.118  -0.013   0.111
-10.980  -0.067  -0.086  -0.049  -0.118 -11.335  -0.064  -0.083
 -0.067 -11.252   0.078  -0.134  -0.013  -0.064 -11.599   0.075
 -0.086   0.078 -10.883   0.049   0.111  -0.083   0.075 -11.242
 -0.049  -0.134   0.049 -11.089   0.058  -0.048  -0.130   0.047
 -0.118  -0.013   0.111   0.058 -11.051  -0.114  -0.013   0.108
 -0.002   0.003   0.003   0.006   0.003  -0.003   0.003   0.003
 -0.003   0.007   0.006   0.013   0.006  -0.005   0.007   0.006
  0.024  -0.022   0.010   0.010   0.039   0.024  -0.022   0.010
  0.010   0.016   0.051  -0.006  -0.003   0.009   0.016   0.051
  0.038   0.010  -0.013  -0.028  -0.008   0.038   0.009  -0.013
  0.027  -0.029   0.013   0.014   0.051   0.027  -0.030   0.013
  0.014   0.020   0.064  -0.008  -0.004   0.013   0.020   0.064
  0.048   0.014  -0.013  -0.038  -0.012   0.048   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.645   0.060   0.253   0.124   0.070  -8.143   0.059   0.245
  0.060  -7.477  -0.062  -0.015   0.004   0.059  -7.980  -0.061
  0.253  -0.062  -7.801  -0.006  -0.174   0.245  -0.061  -8.295
  0.124  -0.015  -0.006  -7.527  -0.102   0.121  -0.015  -0.006
  0.070   0.004  -0.174  -0.102  -7.564   0.068   0.004  -0.168
 -8.143   0.059   0.245   0.121   0.068  -8.599   0.057   0.237
  0.059  -7.980  -0.061  -0.015   0.004   0.057  -8.441  -0.059
  0.245  -0.061  -8.295  -0.006  -0.168   0.237  -0.059  -8.746
  0.121  -0.015  -0.006  -8.028  -0.099   0.117  -0.014  -0.006
  0.068   0.004  -0.168  -0.099  -8.064   0.065   0.005  -0.162
  0.064  -0.017   0.008   0.014  -0.047   0.064  -0.017   0.008
  0.125  -0.034   0.016   0.027  -0.094   0.124  -0.034   0.016
 -0.010   0.032  -0.013  -0.008  -0.044  -0.008   0.029  -0.013
 -0.008  -0.006  -0.037   0.029   0.003  -0.008  -0.005  -0.033
 -0.027  -0.008   0.007   0.037   0.026  -0.024  -0.008   0.006
 -0.016   0.041  -0.018  -0.010  -0.059  -0.014   0.038  -0.017
 -0.010  -0.008  -0.049   0.036   0.003  -0.009  -0.006  -0.045
 -0.036  -0.010   0.012   0.048   0.033  -0.032  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.454   0.107   2.466  -1.536   1.891  -8.913   0.038  -1.677   1.876  -1.390  -0.606   0.103  -0.669  -0.205  -1.012   0.099
  0.107  10.804   0.098  -0.207  -2.534   0.037  -8.567  -0.309   0.257   2.566  -0.023  -0.015   0.804  -0.393  -0.082  -0.115
  2.466   0.098   9.197  -1.851  -1.792  -1.675  -0.309  -8.203   1.559   1.167   0.057  -0.047  -0.100  -1.281  -0.082   0.021
 -1.536  -0.207  -1.851  10.143   0.555   1.875   0.253   1.558  -8.047  -0.779  -0.362   0.035   0.018   0.450   0.762  -0.005
  1.891  -2.534  -1.792   0.555  10.886  -1.391   2.564   1.174  -0.778  -9.102   0.583  -0.047  -1.109   0.193   0.201   0.167
 -8.913   0.037  -1.675   1.875  -1.391   8.623  -0.181   0.976  -2.215   0.979   0.638  -0.121   0.691   0.184   1.121  -0.101
  0.038  -8.567  -0.309   0.253   2.564  -0.181   7.641   0.513  -0.314  -2.623   0.030   0.010  -0.842   0.424   0.086   0.131
 -1.677  -0.309  -8.203   1.558   1.174   0.976   0.513   8.395  -1.344  -0.602  -0.071   0.046   0.124   1.401  -0.013  -0.025
  1.876   0.257   1.559  -8.047  -0.778  -2.215  -0.314  -1.344   7.239   1.017   0.397  -0.057  -0.009  -0.476  -0.827   0.002
 -1.390   2.566   1.167  -0.779  -9.102   0.979  -2.623  -0.602   1.017   8.584  -0.669   0.080   1.170  -0.170  -0.273  -0.189
 -0.606  -0.023   0.057  -0.362   0.583   0.638   0.030  -0.071   0.397  -0.669   3.293  -0.616   0.103   0.023  -0.025  -0.020
  0.103  -0.015  -0.047   0.035  -0.047  -0.121   0.010   0.046  -0.057   0.080  -0.616   0.143  -0.023  -0.001   0.004   0.004
 -0.669   0.804  -0.100   0.018  -1.109   0.691  -0.842   0.124  -0.009   1.170   0.103  -0.023   0.607  -0.003   0.058  -0.101
 -0.205  -0.393  -1.281   0.450   0.193   0.184   0.424   1.401  -0.476  -0.170   0.023  -0.001  -0.003   0.510   0.055  -0.000
 -1.012  -0.082  -0.082   0.762   0.201   1.121   0.086  -0.013  -0.827  -0.273  -0.025   0.004   0.058   0.055   0.445  -0.009
  0.099  -0.115   0.021  -0.005   0.167  -0.101   0.131  -0.025   0.002  -0.189  -0.020   0.004  -0.101  -0.000  -0.009   0.020
  0.008   0.061   0.211  -0.052  -0.015  -0.010  -0.070  -0.243   0.063   0.015  -0.002   0.000  -0.000  -0.087  -0.009   0.000
  0.173  -0.002  -0.022  -0.118  -0.036  -0.200  -0.002   0.027   0.139   0.053   0.008  -0.001  -0.009  -0.009  -0.079   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.138   0.365   3.030  -0.144   2.270  -4.659  -0.257  -2.351   0.201  -1.818   0.016  -0.028  -0.280  -0.201  -0.185   0.026
  0.365   9.030  -0.418  -0.040  -1.331  -0.260  -6.096   0.299   0.054   1.124  -0.044  -0.013   0.286  -0.121  -0.098  -0.010
  3.030  -0.418   5.302  -1.803  -2.209  -2.352   0.291  -3.245   1.486   1.684  -0.058  -0.019  -0.045  -0.321  -0.202   0.007
 -0.144  -0.040  -1.803   8.220   0.014   0.208   0.052   1.480  -5.450  -0.095  -0.062  -0.030   0.003   0.250   0.213  -0.006
  2.270  -1.331  -2.209   0.014   8.033  -1.825   1.122   1.692  -0.090  -5.358   0.075   0.066  -0.402   0.153  -0.028   0.022
 -4.659  -0.260  -2.352   0.208  -1.825   2.896   0.190   1.855  -0.178   1.445  -0.025   0.023   0.199   0.153   0.108  -0.017
 -0.257  -6.096   0.291   0.052   1.122   0.190   4.009  -0.226  -0.056  -0.906   0.034   0.010  -0.204   0.081   0.071   0.008
 -2.351   0.299  -3.245   1.480   1.692   1.855  -0.226   1.786  -1.188  -1.326   0.043   0.013   0.029   0.205   0.176  -0.007
  0.201   0.054   1.486  -5.450  -0.090  -0.178  -0.056  -1.188   3.520   0.087   0.032   0.022  -0.004  -0.180  -0.142   0.004
 -1.818   1.124   1.684  -0.095  -5.358   1.445  -0.906  -1.326   0.087   3.457  -0.035  -0.049   0.285  -0.118   0.035  -0.018
  0.016  -0.044  -0.058  -0.062   0.075  -0.025   0.034   0.043   0.032  -0.035  -0.107   0.062  -0.014   0.002  -0.001   0.003
 -0.028  -0.013  -0.019  -0.030   0.066   0.023   0.010   0.013   0.022  -0.049   0.062  -0.013   0.002   0.002   0.001  -0.001
 -0.280   0.286  -0.045   0.003  -0.402   0.199  -0.204   0.029  -0.004   0.285  -0.014   0.002   0.047  -0.001   0.004  -0.003
 -0.201  -0.121  -0.321   0.250   0.153   0.153   0.081   0.205  -0.180  -0.118   0.002   0.002  -0.001   0.037   0.020  -0.001
 -0.185  -0.098  -0.202   0.213  -0.028   0.108   0.071   0.176  -0.142   0.035  -0.001   0.001   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.007  -0.006   0.022  -0.017   0.008  -0.007   0.004  -0.018   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.003   0.011  -0.007  -0.008  -0.008  -0.001  -0.005   0.005   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.001   0.000   0.002  -0.003   0.016   0.002  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.001   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.016   7.304
    2        0.499   0.782   6.011   7.292
    3        0.501   0.787   6.016   7.305
    4        0.499   0.783   6.011   7.293
    5        0.501   0.787   6.016   7.304
    6        0.499   0.783   6.011   7.293
    7        0.499   0.782   6.011   7.291
    8        0.499   0.782   6.010   7.291
    9        0.499   0.782   6.010   7.292
   10        0.499   0.782   6.010   7.291
   11        0.499   0.782   6.010   7.291
   12        0.499   0.782   6.010   7.291
   13        0.499   0.783   6.011   7.293
   14        0.501   0.787   6.016   7.304
   15        0.499   0.783   6.010   7.292
   16        0.501   0.787   6.016   7.305
   17        0.499   0.782   6.011   7.291
   18        0.501   0.787   6.016   7.305
   19        0.501   0.787   6.016   7.303
   20        0.499   0.782   6.011   7.292
   21        0.501   0.787   6.016   7.305
   22        0.499   0.783   6.011   7.293
   23        0.501   0.787   6.016   7.304
   24        0.499   0.783   6.011   7.293
   25        0.499   0.782   6.011   7.291
   26        0.499   0.782   6.010   7.291
   27        0.499   0.782   6.011   7.292
   28        0.499   0.782   6.010   7.291
   29        0.499   0.782   6.010   7.291
   30        0.499   0.782   6.010   7.291
   31        0.499   0.783   6.011   7.293
   32        0.501   0.787   6.016   7.304
   33        0.499   0.783   6.010   7.292
   34        0.501   0.787   6.016   7.304
   35        0.499   0.782   6.011   7.291
   36        0.501   0.787   6.016   7.305
   37        1.599   3.541   0.000   5.139
   38        1.598   3.540   0.000   5.139
   39        1.599   3.539   0.000   5.138
   40        1.598   3.540   0.000   5.138
   41        1.599   3.549   0.000   5.148
   42        1.599   3.549   0.000   5.148
   43        1.597   3.559   0.000   5.156
   44        1.597   3.558   0.000   5.154
   45        1.599   3.541   0.000   5.139
   46        1.598   3.541   0.000   5.139
   47        1.599   3.540   0.000   5.139
   48        1.598   3.540   0.000   5.138
   49        1.599   3.549   0.000   5.148
   50        1.599   3.550   0.000   5.149
   51        1.597   3.558   0.000   5.155
   52        1.597   3.558   0.000   5.155
   53        1.599   3.542   0.000   5.140
   54        1.598   3.540   0.000   5.139
   55        1.599   3.539   0.000   5.138
   56        1.598   3.541   0.000   5.139
   57        1.599   3.550   0.000   5.149
   58        1.599   3.550   0.000   5.149
   59        1.597   3.558   0.000   5.155
   60        1.597   3.557   0.000   5.154
   61        1.599   3.539   0.000   5.138
   62        1.598   3.541   0.000   5.139
   63        1.599   3.539   0.000   5.138
   64        1.598   3.541   0.000   5.139
   65        1.599   3.548   0.000   5.147
   66        1.599   3.548   0.000   5.147
   67        1.597   3.558   0.000   5.154
   68        1.597   3.557   0.000   5.154
   69        1.599   3.539   0.000   5.138
   70        1.598   3.541   0.000   5.139
   71        1.598   3.540   0.000   5.138
   72        1.598   3.541   0.000   5.139
   73        1.599   3.548   0.000   5.147
   74        1.599   3.549   0.000   5.148
   75        1.597   3.558   0.000   5.154
   76        1.597   3.558   0.000   5.154
   77        1.599   3.540   0.000   5.138
   78        1.598   3.541   0.000   5.139
   79        1.599   3.539   0.000   5.138
   80        1.598   3.541   0.000   5.139
   81        1.599   3.549   0.000   5.148
   82        1.599   3.548   0.000   5.147
   83        1.597   3.557   0.000   5.154
   84        1.597   3.558   0.000   5.154
   85        1.599   3.539   0.000   5.138
   86        1.598   3.540   0.000   5.138
   87        1.599   3.541   0.000   5.139
   88        1.598   3.540   0.000   5.138
   89        1.599   3.550   0.000   5.149
   90        1.599   3.549   0.000   5.148
   91        1.597   3.558   0.000   5.155
   92        1.597   3.558   0.000   5.155
   93        1.599   3.539   0.000   5.138
   94        1.598   3.541   0.000   5.139
   95        1.599   3.541   0.000   5.140
   96        1.598   3.540   0.000   5.139
   97        1.599   3.550   0.000   5.149
   98        1.599   3.550   0.000   5.149
   99        1.597   3.557   0.000   5.154
  100        1.597   3.559   0.000   5.156
  101        1.599   3.540   0.000   5.139
  102        1.598   3.540   0.000   5.138
  103        1.599   3.541   0.000   5.139
  104        1.598   3.541   0.000   5.139
  105        1.599   3.550   0.000   5.149
  106        1.599   3.549   0.000   5.148
  107        1.597   3.558   0.000   5.154
  108        1.597   3.558   0.000   5.155
  109        1.599   3.541   0.000   5.139
  110        1.598   3.540   0.000   5.139
  111        1.599   3.539   0.000   5.138
  112        1.598   3.540   0.000   5.138
  113        1.599   3.549   0.000   5.148
  114        1.599   3.549   0.000   5.148
  115        1.597   3.559   0.000   5.156
  116        1.597   3.557   0.000   5.154
  117        1.599   3.541   0.000   5.139
  118        1.598   3.541   0.000   5.139
  119        1.599   3.540   0.000   5.139
  120        1.598   3.540   0.000   5.138
  121        1.599   3.549   0.000   5.148
  122        1.599   3.550   0.000   5.149
  123        1.597   3.558   0.000   5.155
  124        1.597   3.558   0.000   5.155
  125        1.599   3.542   0.000   5.140
  126        1.598   3.540   0.000   5.138
  127        1.599   3.539   0.000   5.138
  128        1.598   3.541   0.000   5.139
  129        1.599   3.550   0.000   5.149
  130        1.599   3.550   0.000   5.149
  131        1.597   3.558   0.000   5.155
  132        1.597   3.557   0.000   5.154
  133        1.599   3.539   0.000   5.138
  134        1.598   3.541   0.000   5.139
  135        1.599   3.539   0.000   5.138
  136        1.598   3.541   0.000   5.139
  137        1.599   3.548   0.000   5.147
  138        1.599   3.548   0.000   5.147
  139        1.597   3.558   0.000   5.154
  140        1.597   3.557   0.000   5.154
  141        1.599   3.539   0.000   5.138
  142        1.598   3.541   0.000   5.139
  143        1.598   3.540   0.000   5.138
  144        1.598   3.541   0.000   5.139
  145        1.599   3.548   0.000   5.147
  146        1.599   3.549   0.000   5.148
  147        1.597   3.558   0.000   5.154
  148        1.597   3.558   0.000   5.154
  149        1.598   3.540   0.000   5.138
  150        1.598   3.541   0.000   5.139
  151        1.599   3.539   0.000   5.138
  152        1.598   3.541   0.000   5.139
  153        1.599   3.549   0.000   5.148
  154        1.599   3.548   0.000   5.147
  155        1.597   3.557   0.000   5.154
  156        1.597   3.558   0.000   5.154
  157        1.599   3.539   0.000   5.138
  158        1.598   3.540   0.000   5.138
  159        1.599   3.541   0.000   5.139
  160        1.598   3.540   0.000   5.138
  161        1.599   3.550   0.000   5.149
  162        1.599   3.549   0.000   5.148
  163        1.597   3.558   0.000   5.155
  164        1.597   3.558   0.000   5.155
  165        1.599   3.539   0.000   5.138
  166        1.598   3.541   0.000   5.139
  167        1.599   3.542   0.000   5.140
  168        1.598   3.540   0.000   5.139
  169        1.599   3.549   0.000   5.148
  170        1.599   3.550   0.000   5.149
  171        1.597   3.557   0.000   5.154
  172        1.597   3.559   0.000   5.156
  173        1.599   3.540   0.000   5.139
  174        1.598   3.540   0.000   5.138
  175        1.599   3.541   0.000   5.139
  176        1.598   3.541   0.000   5.139
  177        1.599   3.550   0.000   5.149
  178        1.599   3.549   0.000   5.148
  179        1.597   3.558   0.000   5.154
  180        1.597   3.558   0.000   5.155
  181        0.659   1.019   0.000   1.678
  182        0.659   1.018   0.000   1.677
  183        0.659   1.019   0.000   1.678
  184        0.659   1.019   0.000   1.678
  185        0.659   1.020   0.000   1.679
  186        0.659   1.018   0.000   1.677
  187        0.659   1.018   0.000   1.677
  188        0.659   1.018   0.000   1.676
  189        0.659   1.018   0.000   1.676
  190        0.659   1.018   0.000   1.677
  191        0.659   1.018   0.000   1.677
  192        0.659   1.018   0.000   1.677
  193        0.659   1.018   0.000   1.676
  194        0.659   1.019   0.000   1.678
  195        0.659   1.018   0.000   1.677
  196        0.659   1.020   0.000   1.679
  197        0.659   1.019   0.000   1.678
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.018   0.000   1.677
  201        0.659   1.019   0.000   1.678
  202        0.659   1.019   0.000   1.678
  203        0.659   1.020   0.000   1.679
  204        0.659   1.018   0.000   1.676
  205        0.659   1.018   0.000   1.677
  206        0.659   1.018   0.000   1.676
  207        0.659   1.018   0.000   1.676
  208        0.659   1.018   0.000   1.677
  209        0.659   1.018   0.000   1.677
  210        0.659   1.018   0.000   1.677
  211        0.659   1.018   0.000   1.676
  212        0.659   1.019   0.000   1.678
  213        0.659   1.018   0.000   1.677
  214        0.659   1.020   0.000   1.679
  215        0.659   1.019   0.000   1.678
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.839 575.646 216.4461063.931



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.254   3.344
    2        0.020   0.070   3.262   3.352
    3        0.020   0.071   3.254   3.345
    4        0.020   0.070   3.259   3.350
    5        0.020   0.071   3.254   3.345
    6        0.020   0.070   3.261   3.351
    7        0.020   0.070   3.265   3.356
    8        0.020   0.070   3.267   3.357
    9        0.020   0.070   3.265   3.356
   10        0.020   0.070   3.266   3.356
   11        0.020   0.070   3.266   3.357
   12        0.020   0.070   3.266   3.356
   13        0.020   0.070   3.259   3.350
   14        0.020   0.071   3.255   3.345
   15        0.020   0.070   3.261   3.352
   16        0.020   0.070   3.253   3.344
   17        0.020   0.070   3.263   3.353
   18        0.020   0.071   3.254   3.345
   19        0.020   0.070   3.254   3.344
   20        0.020   0.070   3.262   3.353
   21        0.020   0.071   3.254   3.345
   22        0.020   0.070   3.259   3.350
   23        0.020   0.071   3.254   3.345
   24        0.020   0.070   3.261   3.351
   25        0.020   0.070   3.265   3.356
   26        0.020   0.070   3.267   3.357
   27        0.020   0.070   3.265   3.356
   28        0.020   0.070   3.265   3.356
   29        0.020   0.070   3.266   3.357
   30        0.020   0.070   3.266   3.356
   31        0.020   0.070   3.259   3.350
   32        0.020   0.071   3.254   3.345
   33        0.020   0.070   3.261   3.352
   34        0.020   0.070   3.254   3.344
   35        0.020   0.070   3.263   3.353
   36        0.020   0.071   3.254   3.345
   37        0.006   0.115   0.000   0.122
   38        0.007   0.114   0.000   0.121
   39        0.006   0.115   0.000   0.121
   40        0.007   0.112   0.000   0.118
   41        0.008   0.035   0.000   0.043
   42        0.009   0.036   0.000   0.045
   43        0.011   0.124   0.000   0.136
   44        0.011   0.125   0.000   0.136
   45        0.006   0.115   0.000   0.122
   46        0.007   0.114   0.000   0.121
   47        0.006   0.115   0.000   0.121
   48        0.007   0.112   0.000   0.119
   49        0.008   0.036   0.000   0.044
   50        0.009   0.036   0.000   0.045
   51        0.011   0.124   0.000   0.136
   52        0.011   0.124   0.000   0.136
   53        0.006   0.115   0.000   0.122
   54        0.007   0.114   0.000   0.120
   55        0.006   0.116   0.000   0.122
   56        0.007   0.112   0.000   0.119
   57        0.008   0.036   0.000   0.044
   58        0.009   0.036   0.000   0.045
   59        0.011   0.124   0.000   0.136
   60        0.011   0.125   0.000   0.136
   61        0.006   0.113   0.000   0.119
   62        0.007   0.112   0.000   0.119
   63        0.006   0.113   0.000   0.119
   64        0.007   0.112   0.000   0.119
   65        0.008   0.033   0.000   0.042
   66        0.008   0.033   0.000   0.042
   67        0.011   0.124   0.000   0.136
   68        0.011   0.124   0.000   0.136
   69        0.006   0.113   0.000   0.119
   70        0.007   0.112   0.000   0.119
   71        0.006   0.113   0.000   0.119
   72        0.007   0.112   0.000   0.119
   73        0.008   0.033   0.000   0.042
   74        0.008   0.034   0.000   0.042
   75        0.011   0.124   0.000   0.135
   76        0.011   0.124   0.000   0.136
   77        0.006   0.112   0.000   0.119
   78        0.007   0.112   0.000   0.119
   79        0.006   0.113   0.000   0.119
   80        0.007   0.112   0.000   0.119
   81        0.008   0.034   0.000   0.042
   82        0.008   0.033   0.000   0.042
   83        0.011   0.124   0.000   0.136
   84        0.011   0.124   0.000   0.135
   85        0.006   0.115   0.000   0.122
   86        0.007   0.113   0.000   0.119
   87        0.006   0.115   0.000   0.122
   88        0.007   0.114   0.000   0.120
   89        0.009   0.036   0.000   0.045
   90        0.008   0.036   0.000   0.044
   91        0.011   0.124   0.000   0.136
   92        0.011   0.124   0.000   0.136
   93        0.006   0.115   0.000   0.121
   94        0.007   0.112   0.000   0.119
   95        0.006   0.115   0.000   0.122
   96        0.007   0.114   0.000   0.121
   97        0.009   0.036   0.000   0.045
   98        0.008   0.036   0.000   0.044
   99        0.011   0.125   0.000   0.136
  100        0.011   0.124   0.000   0.136
  101        0.006   0.115   0.000   0.121
  102        0.007   0.112   0.000   0.118
  103        0.006   0.115   0.000   0.122
  104        0.007   0.114   0.000   0.121
  105        0.009   0.036   0.000   0.045
  106        0.008   0.035   0.000   0.043
  107        0.011   0.125   0.000   0.136
  108        0.011   0.124   0.000   0.136
  109        0.006   0.115   0.000   0.122
  110        0.007   0.114   0.000   0.121
  111        0.006   0.115   0.000   0.121
  112        0.007   0.112   0.000   0.118
  113        0.008   0.035   0.000   0.043
  114        0.009   0.036   0.000   0.045
  115        0.011   0.124   0.000   0.136
  116        0.011   0.125   0.000   0.136
  117        0.006   0.115   0.000   0.122
  118        0.007   0.114   0.000   0.121
  119        0.006   0.115   0.000   0.121
  120        0.007   0.112   0.000   0.119
  121        0.008   0.036   0.000   0.044
  122        0.009   0.037   0.000   0.045
  123        0.011   0.124   0.000   0.136
  124        0.011   0.124   0.000   0.136
  125        0.006   0.115   0.000   0.122
  126        0.007   0.114   0.000   0.120
  127        0.006   0.115   0.000   0.122
  128        0.007   0.112   0.000   0.119
  129        0.008   0.036   0.000   0.044
  130        0.009   0.036   0.000   0.045
  131        0.011   0.124   0.000   0.136
  132        0.011   0.125   0.000   0.136
  133        0.006   0.113   0.000   0.119
  134        0.007   0.112   0.000   0.119
  135        0.006   0.113   0.000   0.119
  136        0.007   0.112   0.000   0.119
  137        0.008   0.033   0.000   0.041
  138        0.008   0.033   0.000   0.042
  139        0.011   0.124   0.000   0.136
  140        0.011   0.124   0.000   0.136
  141        0.006   0.113   0.000   0.119
  142        0.007   0.112   0.000   0.119
  143        0.006   0.112   0.000   0.119
  144        0.007   0.112   0.000   0.119
  145        0.008   0.033   0.000   0.042
  146        0.008   0.034   0.000   0.042
  147        0.011   0.124   0.000   0.135
  148        0.011   0.124   0.000   0.136
  149        0.006   0.112   0.000   0.119
  150        0.007   0.112   0.000   0.119
  151        0.006   0.113   0.000   0.119
  152        0.007   0.112   0.000   0.119
  153        0.008   0.034   0.000   0.042
  154        0.008   0.033   0.000   0.042
  155        0.011   0.124   0.000   0.136
  156        0.011   0.124   0.000   0.135
  157        0.006   0.115   0.000   0.122
  158        0.007   0.112   0.000   0.119
  159        0.006   0.115   0.000   0.122
  160        0.007   0.114   0.000   0.120
  161        0.009   0.036   0.000   0.045
  162        0.008   0.036   0.000   0.044
  163        0.011   0.124   0.000   0.136
  164        0.011   0.124   0.000   0.136
  165        0.006   0.115   0.000   0.121
  166        0.007   0.112   0.000   0.119
  167        0.006   0.115   0.000   0.122
  168        0.007   0.114   0.000   0.121
  169        0.009   0.036   0.000   0.045
  170        0.008   0.036   0.000   0.044
  171        0.011   0.125   0.000   0.136
  172        0.011   0.124   0.000   0.136
  173        0.006   0.115   0.000   0.121
  174        0.007   0.112   0.000   0.118
  175        0.006   0.115   0.000   0.122
  176        0.007   0.114   0.000   0.121
  177        0.009   0.036   0.000   0.045
  178        0.008   0.035   0.000   0.043
  179        0.011   0.125   0.000   0.136
  180        0.011   0.124   0.000   0.136
  181        0.011   0.026   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.298  17.366 117.370 137.035

    CHARGE:  cpu time      0.1139: real time      0.1146
    FORLOC:  cpu time      0.0230: real time      0.0230
    FORNL :  cpu time      1.0245: real time      1.0253
    STRESS:  cpu time      7.3903: real time      7.3962
    FORCOR:  cpu time      1.1230: real time      1.1235
    FORHAR:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3280.19248  3280.19248  3280.19248
  Ewald  -23010.41452-17981.60209-19547.74779    -0.28410     0.00232  1023.49899
  Hartree  8249.41692 10493.95597 10008.08471    -0.16705    -0.05754   520.68887
  E(xc)   -6627.34777 -6631.17669 -6630.72856     0.00000    -0.00054     4.56728
  Local   -4236.48470-11459.71371 -9396.73013     0.44145     0.07755 -1628.48357
  n-local -2835.92272 -2786.23391 -2794.25057    -0.00615     0.00238   -10.72121
  augment  2445.45838  2421.93064  2420.00798     0.00121    -0.00644     7.22140
  Kinetic 22735.08411 22667.20752 22664.80877     0.00344    -0.01931    82.92337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01783     4.56021     3.63690    -0.01119    -0.00158    -0.30487
  in kB      -0.01071     2.74041     2.18555    -0.00673    -0.00095    -0.18321
  external pressure =        1.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2666.12
      direct lattice vectors                 reciprocal lattice vectors
    11.473824045  0.000034078  0.355464656     0.087231354 -0.000000223 -0.002467777
     0.000042675 15.947558843  0.000067765    -0.000000178  0.062705522 -0.000000269
     0.412564831  0.000063702 14.583401349    -0.002126230 -0.000000286  0.068631260

  length of vectors
    11.479328959 15.947558843 14.589235917     0.087266254  0.062705522  0.068664188


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.167E+02 0.321E+02 0.115E+02   0.152E+02 -.319E+02 -.115E+02   0.165E+01 -.246E+00 -.515E-01   0.180E-01 -.289E-01 0.494E-02
   -.178E+02 -.313E+02 0.121E+02   0.162E+02 0.310E+02 -.121E+02   0.170E+01 0.273E+00 -.807E-01   0.144E-01 0.182E-01 -.942E-02
   -.162E+02 0.321E+02 0.120E+02   0.147E+02 -.318E+02 -.120E+02   0.164E+01 -.238E+00 -.501E-01   0.104E-01 -.180E-01 -.950E-03
   -.181E+02 -.308E+02 0.121E+02   0.166E+02 0.305E+02 -.120E+02   0.169E+01 0.275E+00 -.799E-01   0.153E-01 0.201E-01 0.916E-03
   -.167E+02 0.325E+02 0.114E+02   0.152E+02 -.322E+02 -.114E+02   0.166E+01 -.252E+00 -.600E-01   0.114E-01 -.259E-01 -.715E-02
   -.171E+02 -.311E+02 0.123E+02   0.156E+02 0.309E+02 -.122E+02   0.167E+01 0.268E+00 -.679E-01   0.551E-02 0.108E-01 -.506E-02
   -.162E+02 0.360E+02 0.120E+02   0.148E+02 -.358E+02 -.120E+02   0.161E+01 -.255E+00 -.323E-01   0.791E-02 -.254E-01 -.883E-02
   -.158E+02 -.357E+02 0.116E+02   0.143E+02 0.355E+02 -.116E+02   0.161E+01 0.252E+00 -.241E-01   0.783E-02 0.186E-01 -.453E-02
   -.156E+02 0.359E+02 0.120E+02   0.141E+02 -.356E+02 -.119E+02   0.159E+01 -.255E+00 -.258E-01   0.645E-02 -.275E-01 0.116E-03
   -.163E+02 -.360E+02 0.120E+02   0.148E+02 0.357E+02 -.120E+02   0.161E+01 0.256E+00 -.325E-01   0.940E-02 0.264E-01 -.773E-02
   -.157E+02 0.359E+02 0.117E+02   0.143E+02 -.356E+02 -.116E+02   0.161E+01 -.252E+00 -.244E-01   0.816E-02 -.194E-01 -.377E-02
   -.156E+02 -.358E+02 0.119E+02   0.142E+02 0.356E+02 -.119E+02   0.159E+01 0.257E+00 -.267E-01   0.603E-02 0.276E-01 -.171E-03
   -.181E+02 0.308E+02 0.121E+02   0.165E+02 -.305E+02 -.120E+02   0.169E+01 -.274E+00 -.778E-01   0.148E-01 -.192E-01 0.780E-03
   -.167E+02 -.326E+02 0.114E+02   0.151E+02 0.323E+02 -.113E+02   0.166E+01 0.252E+00 -.589E-01   0.112E-01 0.255E-01 -.609E-02
   -.171E+02 0.312E+02 0.124E+02   0.155E+02 -.309E+02 -.123E+02   0.166E+01 -.268E+00 -.660E-01   0.495E-02 -.114E-01 -.570E-02
   -.167E+02 -.323E+02 0.115E+02   0.152E+02 0.320E+02 -.115E+02   0.165E+01 0.245E+00 -.503E-01   0.184E-01 0.280E-01 0.455E-02
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 -----------------------------------------------------------------------------------------------
   -.383E+01 0.631E-02 0.797E+02   0.354E-11 -.157E-11 -.238E-12   0.404E+01 -.375E-02 -.819E+02   0.371E+00 -.102E-02 -.822E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55358      3.53308      2.20963         0.087709      0.012607     -0.003176
      4.49622      1.78271      4.72861         0.064464     -0.030793     -0.034182
      1.68968      3.53049      7.07277         0.056427      0.024022     -0.017745
      4.63191      1.78217      9.58938         0.075430     -0.026872     -0.006194
      1.82983      3.53203     11.93140         0.064246      0.015290     -0.030440
      4.76970      1.78399     14.45238         0.043341     -0.038512     -0.011316
      1.56069      8.85593      2.20957         0.058791      0.005781     -0.014268
      4.49834      7.09212      4.73113         0.049984     -0.013416     -0.018610
      1.69788      8.85585      7.07209         0.043845      0.000736     -0.001815
      4.63542      7.09183      9.59019         0.060460     -0.005567     -0.014212
      1.83608      8.85550     11.93392         0.050065      0.013389     -0.018241
      4.77276      7.09178     14.45265         0.042129      0.000315     -0.002070
      1.55715     14.16541      2.20899         0.075819      0.027666     -0.006691
      4.49176     12.41557      4.72860         0.063941     -0.014160     -0.028814
      1.69482     14.16372      7.07208         0.043407      0.038818     -0.013064
      4.62834     12.41462      9.59033         0.086673     -0.013931     -0.004258
      1.83398     14.16501     11.93169         0.065075      0.031447     -0.034915
      4.76442     12.41713     14.45325         0.056551     -0.025235     -0.018699
      7.29046      3.53302      2.38735         0.087173      0.014019     -0.002898
     10.23316      1.78270      4.90634         0.064530     -0.031243     -0.034405
      7.42663      3.53050      7.25054         0.056384      0.024946     -0.017997
     10.36888      1.78224      9.76708         0.074518     -0.026757     -0.005491
      7.56673      3.53205     12.10906         0.064138      0.015184     -0.030135
     10.50662      1.78404     14.63011         0.042009     -0.039236     -0.011444
      7.29764      8.85594      2.38732         0.057369      0.005351     -0.014384
     10.23532      7.09215      4.90877         0.047984     -0.013296     -0.017167
      7.43481      8.85586      7.24977         0.042488     -0.000158     -0.001089
     10.37243      7.09181      9.76796         0.058539     -0.006101     -0.014166
      7.57304      8.85550     12.11161         0.048583      0.014877     -0.017694
     10.50967      7.09179     14.63041         0.040772     -0.000153     -0.001122
      7.29407     14.16540      2.38673         0.074868      0.027660     -0.007022
     10.22866     12.41550      4.90633         0.064003     -0.013186     -0.029183
      7.43171     14.16371      7.24984         0.043610      0.039212     -0.013424
     10.36532     12.41463      9.76799         0.086347     -0.013795     -0.003407
      7.57089     14.16506     12.10941         0.065323      0.031449     -0.035293
     10.50137     12.41713     14.63097         0.055227     -0.024538     -0.018377
      1.46777      3.74821      3.97874        -0.064858     -0.071260     -0.029848
      1.59734      1.79772      1.78539        -0.002757      0.035908      0.039724
      4.26265      1.57395      1.63916        -0.084758      0.072906     -0.061123
      4.54244      3.51843      4.30250        -0.001505     -0.037154      0.042185
     11.45524      0.58934      4.49552        -0.055227     -0.090428      0.054405
      2.77629      4.72047      1.79725        -0.029509      0.113156      0.040467
      0.10582      4.18127      1.37119         0.023266      0.026094      0.013378
      3.04091      1.13883      3.89276         0.051255     -0.021933     -0.012243
      1.60176      3.74391      8.84142        -0.065618     -0.072202     -0.029375
      1.73609      1.79687      6.64530        -0.024016      0.022130      0.027528
      4.39969      1.57153      6.49827        -0.060836      0.077788     -0.066716
      4.67516      3.51879      9.16810         0.001648     -0.038081      0.034955
     11.59052      0.58853      9.35634        -0.051927     -0.088434      0.050097
      2.91068      4.71842      6.66136        -0.012070      0.120539      0.030816
      0.24063      4.18003      6.23447         0.033998      0.021399     -0.013556
      3.17902      1.14006      8.75146         0.039803     -0.020461      0.009187
      1.74102      3.74746     13.69947        -0.038433     -0.075987     -0.029698
      1.87501      1.79766     11.50481         0.000857      0.022865      0.044035
      4.53976      1.57247     11.36018        -0.080203      0.073132     -0.062594
      4.81702      3.51879     14.02694        -0.024870     -0.030374      0.025103
     11.72810      0.59094     14.22136        -0.036676     -0.086503      0.033320
      3.04997      4.72033     11.51688        -0.012363      0.112972      0.044599
      0.37907      4.18143     11.09622         0.026693      0.024969     -0.014271
      3.31557      1.13877     13.61458         0.058353     -0.011940     -0.017201
      1.47333      9.08181      3.97786        -0.073159     -0.099244     -0.056548
      1.61270      7.12031      1.78295        -0.003128      0.025263      0.047498
      4.27218      6.86721      1.63789        -0.083553      0.098106     -0.055626
      4.55164      8.82691      4.30193        -0.015267     -0.026046      0.044264
     11.46247      5.90744      4.49393        -0.041045     -0.096386      0.056201
      2.78699     10.04197      1.79468        -0.046063      0.089886      0.055300
      0.10646      9.50687      1.37450         0.052446      0.014767     -0.005863
      3.04421      6.44029      3.89490         0.056739     -0.011126     -0.019681
      1.60989      9.08056      8.84065        -0.082753     -0.098288     -0.055628
      1.74909      7.12042      6.64525        -0.014430      0.022292      0.037926
      4.40785      6.86435      6.49884        -0.076625      0.100240     -0.055338
      4.68745      8.82750      9.16340        -0.003656     -0.026801      0.048047
     11.59864      5.90556      9.35301        -0.046055     -0.090507      0.057126
      2.92525     10.04000      6.65856        -0.033758      0.074958      0.036881
      0.24578      9.50885      6.23423         0.056490      0.008701     -0.000848
      3.18117      6.44099      8.75512         0.052711     -0.014751     -0.004034
      1.74578      9.08376     13.70153        -0.077732     -0.102213     -0.054651
      1.88939      7.12066     11.50499        -0.014984      0.025897      0.043793
      4.54808      6.86637     11.35863        -0.074551      0.097947     -0.057483
      4.82367      8.82728     14.02579        -0.011988     -0.022551      0.038704
     11.73686      5.90754     14.21666        -0.033043     -0.073243      0.036953
      3.06334     10.04006     11.51924        -0.040671      0.096992      0.054281
      0.38206      9.50756     11.09763         0.056608      0.010725     -0.017700
      3.32055      6.43888     13.61485         0.057238     -0.009293     -0.000395
      1.46528     14.37513      3.97974        -0.083803     -0.072157     -0.061370
      1.60062     12.42888      1.78746         0.000549      0.037434      0.033369
      4.26408     12.20309      1.63844        -0.065606      0.072188     -0.029515
      4.53707     14.15003      4.30176         0.003326     -0.025089      0.045449
     11.44899     11.22742      4.49200        -0.012642     -0.110294      0.043020
      2.77887     15.35914      1.79848        -0.050986      0.089175      0.049272
      0.10431     14.80738      1.37086         0.038655      0.021689      0.009947
      3.04116     11.76589      3.89333         0.027887     -0.024428     -0.012927
      1.60065     14.37396      8.84235        -0.084411     -0.073728     -0.064276
      1.74216     12.42869      6.64670        -0.023927      0.033909      0.025146
      4.40324     12.19986      6.49674        -0.040381      0.075758     -0.031107
      4.67230     14.14972      9.16593        -0.003477     -0.031130      0.039244
     11.58787     11.22730      9.35554        -0.027355     -0.113170      0.038606
      2.91663     15.35673      6.66325        -0.039601      0.083461      0.033300
      0.24075     14.80905      6.23391         0.060794      0.010812     -0.016479
      3.18068     11.76638      8.75197         0.020371     -0.027831      0.010588
      1.73768     14.37618     13.70140        -0.060447     -0.077232     -0.068834
      1.88043     12.42926     11.50530        -0.001941      0.039388      0.041078
      4.54260     12.19882     11.35915        -0.064566      0.071638     -0.025418
      4.81102     14.15073     14.02545        -0.023639     -0.022070      0.029490
     11.72228     11.22927     14.21918        -0.012775     -0.121428      0.031804
      3.05633     15.35820     11.52107        -0.055316      0.089940      0.053401
      0.37886     14.80932     11.09568         0.050820      0.021730     -0.012292
      3.31527     11.76756     13.61505         0.035161     -0.021263     -0.013386
      7.20463      3.74823      4.15647        -0.064820     -0.071335     -0.030522
      7.33421      1.79768      1.96307        -0.002633      0.035920      0.039989
      9.99958      1.57397      1.81691        -0.085149      0.072913     -0.061441
     10.27935      3.51846      4.48025        -0.001951     -0.038344      0.041835
      5.71829      0.58940      4.31784        -0.054356     -0.091629      0.054412
      8.51318      4.72044      1.97494        -0.030077      0.113579      0.040894
      5.84271      4.18126      1.54884         0.023975      0.025821      0.014047
      8.77779      1.13884      4.07053         0.051614     -0.021604     -0.013100
      7.33867      3.74391      9.01915        -0.066368     -0.071935     -0.027896
      7.47306      1.79696      6.82304        -0.024585      0.020499      0.027102
     10.13662      1.57149      6.67602        -0.060749      0.077898     -0.067360
     10.41216      3.51881      9.34571         0.000887     -0.037500      0.034964
      5.85359      0.58844      9.17856        -0.053018     -0.086594      0.050045
      8.64762      4.71841      6.83914        -0.011483      0.122060      0.030966
      5.97758      4.17999      6.41220         0.033319      0.021985     -0.012856
      8.91597      1.14012      8.92919         0.039636     -0.020711      0.008761
      7.47801      3.74744     13.87714        -0.039562     -0.075478     -0.029138
      7.61182      1.79769     11.68248         0.002650      0.022104      0.044417
     10.27672      1.57261     11.53792        -0.081954      0.072541     -0.062463
     10.55391      3.51884     14.20476        -0.025418     -0.030394      0.024827
      5.99126      0.59095     14.04366        -0.037098     -0.087280      0.033284
      8.78683      4.72038     11.69457        -0.012248      0.113043      0.044282
      6.11592      4.18149     11.27403         0.026952      0.024940     -0.015903
      9.05244      1.13879     13.79228         0.059249     -0.011189     -0.017759
      7.21025      9.08179      4.15560        -0.073837     -0.098712     -0.056245
      7.34957      7.12037      1.96068        -0.002352      0.023613      0.047725
     10.00905      6.86719      1.81572        -0.083660      0.098320     -0.057251
     10.28858      8.82699      4.47964        -0.015310     -0.026648      0.044441
      5.72557      5.90747      4.31618        -0.041771     -0.097185      0.057349
      8.52388     10.04192      1.97238        -0.045092      0.091075      0.055416
      5.84337      9.50685      1.55224         0.052555      0.014827     -0.006136
      8.78105      6.44024      4.07265         0.057930     -0.010517     -0.018415
      7.34679      9.08057      9.01835        -0.083738     -0.097485     -0.055645
      7.48597      7.12039      6.82296        -0.013048      0.022062      0.038403
     10.14486      6.86440      6.67658        -0.078500      0.100060     -0.056355
     10.42440      8.82742      9.34121        -0.004210     -0.026023      0.047551
      5.86166      5.90551      9.17529        -0.046537     -0.089769      0.057179
      8.66211     10.04007      6.83636        -0.032835      0.073595      0.035401
      5.98267      9.50886      6.41193         0.057085      0.008386     -0.000449
      8.91810      6.44103      8.93290         0.053302     -0.014826     -0.005865
      7.48267      9.08380     13.87922        -0.078591     -0.101818     -0.054447
      7.62633      7.12076     11.68269        -0.015114      0.024001      0.043374
     10.28501      6.86635     11.53641        -0.074455      0.098000     -0.057826
     10.56064      8.82728     14.20353        -0.012092     -0.022631      0.038540
      5.99995      5.90751     14.03887        -0.032991     -0.074024      0.037196
      8.80024     10.04004     11.69687        -0.040017      0.099236      0.054825
      6.11895      9.50752     11.27536         0.056913      0.011416     -0.019477
      9.05741      6.43887     13.79258         0.058166     -0.008821      0.000293
      7.20210     14.37522      4.15750        -0.082902     -0.072721     -0.062038
      7.33752     12.42882      1.96517         0.000490      0.038469      0.033669
     10.00098     12.20307      1.81620        -0.065365      0.072288     -0.030629
     10.27404     14.14992      4.47945         0.003882     -0.023981      0.045432
      5.71206     11.22738      4.31429        -0.013087     -0.109416      0.042698
      8.51577     15.35919      1.97623        -0.051065      0.087861      0.049022
      5.84117     14.80741      1.54859         0.039839      0.021072      0.010203
      8.77808     11.76587      4.07107         0.027079     -0.024982     -0.013443
      7.33754     14.37396      9.02006        -0.083925     -0.073839     -0.064312
      7.47907     12.42871      6.82444        -0.024279      0.033940      0.024767
     10.14014     12.19985      6.67443        -0.040020      0.075655     -0.030267
     10.40917     14.14985      9.34360        -0.002617     -0.033446      0.040062
      5.85088     11.22745      9.17776        -0.025479     -0.117539      0.039565
      8.65351     15.35672      6.84093        -0.039858      0.084331      0.033852
      5.97763     14.80908      6.41171         0.060553      0.010975     -0.016891
      8.91754     11.76635      8.92969         0.022331     -0.026871      0.012421
      7.47463     14.37618     13.87912        -0.061149     -0.076957     -0.068285
      7.61735     12.42931     11.68305        -0.002297      0.039019      0.040553
     10.27954     12.19883     11.53692        -0.064590      0.071712     -0.027967
     10.54795     14.15076     14.20319        -0.024429     -0.023362      0.029780
      5.98539     11.22928     14.04147        -0.013427     -0.122075      0.032238
      8.79324     15.35826     11.69878        -0.055278      0.090646      0.053355
      6.11578     14.80933     11.27335         0.050888      0.021595     -0.010530
      9.05219     11.76758     13.79274         0.035703     -0.021346     -0.012689
     11.57775      4.36510      4.99452        -0.001587     -0.026697     -0.017862
      2.89798      0.95319      2.29739         0.014477      0.036755     -0.009587
     11.71279      4.36430      9.85620         0.002997     -0.028847     -0.005960
      3.03575      0.95192      7.15683         0.015669      0.028283     -0.009178
     11.85268      4.36594     14.71543        -0.002805     -0.041187     -0.016554
      3.17508      0.95291     12.01892         0.007719      0.034578     -0.006937
     11.57704      9.68729      4.99415         0.011964     -0.041001     -0.014616
      2.90193      6.26127      2.29890         0.018797      0.036823     -0.008260
     11.71352      9.68655      9.85720         0.019062     -0.038980     -0.009551
      3.03721      6.25973      7.15976         0.021088      0.048124     -0.009223
     11.84883      9.68799     14.71798         0.019928     -0.045187     -0.011040
      3.17804      6.26048     12.01927         0.011385      0.039637     -0.015197
     11.57412     14.99470      4.99367         0.008185     -0.036430     -0.005979
      2.90113     11.58322      2.29786         0.003634      0.029258     -0.006244
     11.70960     14.99461      9.85571         0.016249     -0.037244     -0.006700
      3.04098     11.58167      7.15735        -0.001979      0.040372     -0.016687
     11.84739     14.99572     14.71513         0.015766     -0.026937     -0.008758
      3.17865     11.58246     12.01965        -0.002039      0.025726     -0.017813
      5.84083      4.36511      4.81683        -0.001767     -0.026480     -0.019891
      8.63488      0.95321      2.47511         0.015029      0.037481     -0.008250
      5.97586      4.36426      9.67848         0.002385     -0.028695     -0.004732
      8.77265      0.95192      7.33455         0.016368      0.027574     -0.008505
      6.11579      4.36589     14.53764        -0.001778     -0.041408     -0.018946
      8.91197      0.95299     12.19659         0.008096      0.034645     -0.006433
      5.84008      9.68725      4.81639         0.012740     -0.041581     -0.014618
      8.63876      6.26123      2.47668         0.018860      0.037099     -0.009775
      5.97660      9.68660      9.67943         0.018936     -0.038003     -0.009175
      8.77417      6.25976      7.33747         0.021103      0.048385     -0.008264
      6.11186      9.68796     14.54027         0.021083     -0.045392     -0.010504
      8.91491      6.26051     12.19699         0.012223      0.039434     -0.014880
      5.83718     14.99471      4.81599         0.007754     -0.034821     -0.005677
      8.63803     11.58318      2.47558         0.003820      0.029262     -0.006175
      5.97267     14.99459      9.67796         0.016538     -0.037998     -0.007450
      8.77788     11.58169      7.33508        -0.002091      0.041596     -0.016542
      6.11050     14.99569     14.53737         0.015439     -0.026663     -0.008554
      8.91555     11.58249     12.19734        -0.001796      0.024508     -0.018075
 -----------------------------------------------------------------------------------
    total drift:                                0.580353      0.001536     -2.234801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.64387051 eV

  energy  without entropy=    -2067.64387049  energy(sigma->0) =    -2067.64387050

 d Force = 0.4401952E-01[ 0.294E-01, 0.586E-01]  d Energy = 0.4438914E-01-0.370E-03
 d Force =-0.1031345E+02[-0.105E+02,-0.101E+02]  d Ewald  =-0.2371738E+02 0.134E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8697: real time      2.8711


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.044389  1 .order   -0.047482   -0.062106   -0.032859
  (g-gl).g = 0.353E-01      g.g   = 0.133E+00  gl.gl    = 0.450E+00
 g(Force)  = 0.120E+00   g(Stress)= 0.127E-01 ortho     = 0.980E-02
 gamma     =   0.07848
 trial     =   0.46578
 opt step  =   0.98909  (harmonic =   0.98909) maximal distance =0.00780298
 next E    = -2067.665423   (d E  =  -0.06594)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0887
    FEWALD:  cpu time      0.0105: real time      0.0105
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23760.31 KBytes
  max/ min on nodes  :       5940.36       5939.67

    ORTHCH:  cpu time      0.8353: real time      0.8361
     LOOP+:  cpu time    103.9398: real time    104.1443


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1100: real time      1.1104
    SETDIJ:  cpu time      1.7567: real time      1.7577
     EDDAV:  cpu time     11.8152: real time     11.8226
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3479: real time      0.3484
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0339: real time     15.0432

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.3160168E-01  (-0.8254409E+00)
 number of electron    1296.0000033 magnetization     144.0000007
 augmentation part      230.5139347 magnetization     101.7411787

 Broyden mixing:
  rms(total) = 0.16076E+00    rms(broyden)= 0.16054E+00
  rms(prec ) = 0.16405E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28753.70922763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.06119995
  PAW double counting   =    189185.26503407  -190060.01346051
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7883.22026928
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.61226961 eV

  energy without entropy =    -2067.61226959  energy(sigma->0) =    -2067.61226960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1221: real time      1.1376
    SETDIJ:  cpu time      1.7520: real time      1.7528
    EDDIAG:  cpu time      2.3475: real time      2.3493
  RMM-DIIS:  cpu time      8.4871: real time      8.4947
    ORTHCH:  cpu time      0.6353: real time      0.6354
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3444: real time      0.3451
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.6907: real time     14.7172

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) :-0.3358645E-01  (-0.2046000E-01)
 number of electron    1296.0000033 magnetization     144.0000007
 augmentation part      230.4334628 magnetization     101.7749810

 Broyden mixing:
  rms(total) = 0.10387E+00    rms(broyden)= 0.10383E+00
  rms(prec ) = 0.10553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28765.31444860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.72576563
  PAW double counting   =    188892.71897420  -189767.80232074
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7871.97828034
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.64585606 eV

  energy without entropy =    -2067.64585605  energy(sigma->0) =    -2067.64585605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1229: real time      1.1379
    SETDIJ:  cpu time      1.7530: real time      1.7535
    EDDIAG:  cpu time      2.3258: real time      2.3276
  RMM-DIIS:  cpu time      8.8177: real time      8.8254
    ORTHCH:  cpu time      0.6270: real time      0.6271
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3468: real time      0.3475
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9957: real time     15.0214

 eigenvalue-minimisations  :  3789
 total energy-change (2. order) :-0.9884834E-02  (-0.4481349E-02)
 number of electron    1296.0000033 magnetization     144.0000006
 augmentation part      230.4550836 magnetization     101.7521363

 Broyden mixing:
  rms(total) = 0.66140E-01    rms(broyden)= 0.66119E-01
  rms(prec ) = 0.67980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  0.6837  0.4455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28768.26959606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.96259418
  PAW double counting   =    188819.71799379  -189694.54399956
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7869.52718703
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65574089 eV

  energy without entropy =    -2067.65574088  energy(sigma->0) =    -2067.65574089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1255: real time      1.1392
    SETDIJ:  cpu time      1.7539: real time      1.7544
    EDDIAG:  cpu time      2.3392: real time      2.3411
  RMM-DIIS:  cpu time      8.8701: real time      8.8781
    ORTHCH:  cpu time      0.6285: real time      0.6288
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3444: real time      0.3451
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0640: real time     15.0890

 eigenvalue-minimisations  :  3788
 total energy-change (2. order) :-0.3170135E-03  (-0.8081292E-03)
 number of electron    1296.0000033 magnetization     144.0000006
 augmentation part      230.3978299 magnetization     101.7602670

 Broyden mixing:
  rms(total) = 0.53532E-01    rms(broyden)= 0.53518E-01
  rms(prec ) = 0.54701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  1.0094  0.6528  0.3245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28769.61183191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.87610885
  PAW double counting   =    188789.27367117  -189664.25709399
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7867.94136582
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65605791 eV

  energy without entropy =    -2067.65605789  energy(sigma->0) =    -2067.65605790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1231: real time      1.1365
    SETDIJ:  cpu time      1.7536: real time      1.7545
    EDDIAG:  cpu time      2.4121: real time      2.4136
  RMM-DIIS:  cpu time      8.6780: real time      8.6857
    ORTHCH:  cpu time      0.6330: real time      0.6334
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3435: real time      0.3443
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9459: real time     14.9705

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) : 0.1124485E-03  (-0.2576158E-03)
 number of electron    1296.0000033 magnetization     144.0000006
 augmentation part      230.4038538 magnetization     101.7520732

 Broyden mixing:
  rms(total) = 0.22008E-01    rms(broyden)= 0.21984E-01
  rms(prec ) = 0.22599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8509
  1.6231  0.8246  0.6347  0.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28770.12660786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.94204160
  PAW double counting   =    188766.54359976  -189641.43012468
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7867.58930806
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65594546 eV

  energy without entropy =    -2067.65594544  energy(sigma->0) =    -2067.65594545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1386: real time      1.1487
    SETDIJ:  cpu time      1.7614: real time      1.7623
    EDDIAG:  cpu time      2.4012: real time      2.4025
  RMM-DIIS:  cpu time      8.3231: real time      8.3305
    ORTHCH:  cpu time      0.6543: real time      0.6548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3438: real time      0.3438
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6249: real time     14.6452

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) : 0.2989867E-04  (-0.1113398E-03)
 number of electron    1296.0000033 magnetization     144.0000005
 augmentation part      230.4171255 magnetization     101.7450509

 Broyden mixing:
  rms(total) = 0.14395E-01    rms(broyden)= 0.14363E-01
  rms(prec ) = 0.14662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  1.8085  0.3145  0.8116  0.6108  0.6108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28769.79815123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.89348448
  PAW double counting   =    188752.81171031  -189627.51641414
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7868.05099878
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65591556 eV

  energy without entropy =    -2067.65591555  energy(sigma->0) =    -2067.65591555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1207: real time      1.1383
    SETDIJ:  cpu time      1.7521: real time      1.7531
    EDDIAG:  cpu time      2.4053: real time      2.4075
  RMM-DIIS:  cpu time      7.2188: real time      7.2252
    ORTHCH:  cpu time      0.6417: real time      0.6417
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     13.1392: real time     13.1666

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.7482426E-04  (-0.3571143E-04)
 number of electron    1296.0000033 magnetization     144.0000005
 augmentation part      230.4171255 magnetization     101.7450509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3277.52272918
  Ewald energy   TEWEN  =    -60511.82030995
  -Hartree energ DENC   =    -28769.72350056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.84947548
  PAW double counting   =    188751.42563061  -189626.20386310
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7868.00818659
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65599038 eV

  energy without entropy =    -2067.65599037  energy(sigma->0) =    -2067.65599038


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6290       2 -54.6258       3 -54.6296       4 -54.6290       5 -54.6259
       6 -54.6247       7 -54.6317       8 -54.6287       9 -54.6319      10 -54.6322
      11 -54.6290      12 -54.6320      13 -54.6287      14 -54.6261      15 -54.6253
      16 -54.6290      17 -54.6260      18 -54.6294      19 -54.6291      20 -54.6260
      21 -54.6298      22 -54.6290      23 -54.6258      24 -54.6246      25 -54.6316
      26 -54.6289      27 -54.6320      28 -54.6319      29 -54.6288      30 -54.6320
      31 -54.6290      32 -54.6260      33 -54.6253      34 -54.6292      35 -54.6261
      36 -54.6296      37 -76.9840      38 -76.8799      39 -76.9740      40 -76.8913
      41 -77.2377      42 -77.2533      43 -76.8144      44 -76.7950      45 -76.9858
      46 -76.8772      47 -76.9729      48 -76.8954      49 -77.2345      50 -77.2609
      51 -76.8142      52 -76.8020      53 -76.9810      54 -76.8756      55 -76.9739
      56 -76.8893      57 -77.2384      58 -77.2561      59 -76.8128      60 -76.7972
      61 -76.9841      62 -76.8887      63 -76.9894      64 -76.8822      65 -77.2624
      66 -77.2614      67 -76.8044      68 -76.7965      69 -76.9896      70 -76.8894
      71 -76.9875      72 -76.8893      73 -77.2607      74 -77.2651      75 -76.8010
      76 -76.8028      77 -76.9888      78 -76.8826      79 -76.9844      80 -76.8894
      81 -77.2655      82 -77.2619      83 -76.7960      84 -76.8015      85 -76.9737
      86 -76.8945      87 -76.9850      88 -76.8749      89 -77.2572      90 -77.2341
      91 -76.8024      92 -76.8132      93 -76.9744      94 -76.8898      95 -76.9812
      96 -76.8791      97 -77.2540      98 -77.2380      99 -76.7974     100 -76.8136
     101 -76.9738     102 -76.8920     103 -76.9838     104 -76.8774     105 -77.2620
     106 -77.2372     107 -76.7947     108 -76.8141     109 -76.9838     110 -76.8798
     111 -76.9740     112 -76.8913     113 -77.2371     114 -77.2531     115 -76.8144
     116 -76.7951     117 -76.9858     118 -76.8771     119 -76.9733     120 -76.8947
     121 -77.2340     122 -77.2610     123 -76.8140     124 -76.8020     125 -76.9802
     126 -76.8755     127 -76.9740     128 -76.8894     129 -77.2386     130 -77.2558
     131 -76.8128     132 -76.7976     133 -76.9835     134 -76.8881     135 -76.9893
     136 -76.8821     137 -77.2617     138 -77.2613     139 -76.8042     140 -76.7962
     141 -76.9902     142 -76.8890     143 -76.9880     144 -76.8885     145 -77.2609
     146 -77.2655     147 -76.8005     148 -76.8032     149 -76.9883     150 -76.8824
     151 -76.9844     152 -76.8896     153 -77.2655     154 -77.2612     155 -76.7961
     156 -76.8016     157 -76.9741     158 -76.8946     159 -76.9856     160 -76.8748
     161 -77.2568     162 -77.2347     163 -76.8026     164 -76.8136     165 -76.9741
     166 -76.8896     167 -76.9807     168 -76.8802     169 -77.2544     170 -77.2385
     171 -76.7975     172 -76.8136     173 -76.9738     174 -76.8921     175 -76.9846
     176 -76.8772     177 -77.2611     178 -77.2372     179 -76.7944     180 -76.8143
     181 -89.9020     182 -89.8852     183 -89.9034     184 -89.8894     185 -89.9112
     186 -89.8851     187 -89.8976     188 -89.8981     189 -89.8973     190 -89.9025
     191 -89.9040     192 -89.8973     193 -89.8849     194 -89.9039     195 -89.8856
     196 -89.9096     197 -89.8904     198 -89.9012     199 -89.9010     200 -89.8859
     201 -89.9035     202 -89.8897     203 -89.9104     204 -89.8849     205 -89.8969
     206 -89.8975     207 -89.8972     208 -89.9021     209 -89.9026     210 -89.8973
     211 -89.8849     212 -89.9044     213 -89.8846     214 -89.9100     215 -89.8904
     216 -89.9013



 E-fermi :   1.1790     XC(G=0): -10.3435     alpha+bet : -9.3685

 Fermi energy:         1.1789677598

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6409      1.00000
      2     -19.5006      1.00000
      3     -19.4865      1.00000
      4     -19.4673      1.00000
      5     -19.4660      1.00000
      6     -19.3945      1.00000
      7     -19.3944      1.00000
      8     -19.3523      1.00000
      9     -19.3507      1.00000
     10     -19.3392      1.00000
     11     -19.3381      1.00000
     12     -19.3356      1.00000
     13     -19.3353      1.00000
     14     -19.3256      1.00000
     15     -19.3255      1.00000
     16     -19.3143      1.00000
     17     -19.3141      1.00000
     18     -19.2763      1.00000
     19     -19.2762      1.00000
     20     -19.2590      1.00000
     21     -19.2587      1.00000
     22     -19.2475      1.00000
     23     -19.2473      1.00000
     24     -19.2176      1.00000
     25     -19.2174      1.00000
     26     -19.2074      1.00000
     27     -19.2073      1.00000
     28     -19.1868      1.00000
     29     -19.1848      1.00000
     30     -19.1825      1.00000
     31     -19.1785      1.00000
     32     -19.1716      1.00000
     33     -19.1697      1.00000
     34     -19.1613      1.00000
     35     -19.1607      1.00000
     36     -19.1184      1.00000
     37     -18.3276      1.00000
     38     -18.3181      1.00000
     39     -18.3109      1.00000
     40     -18.3069      1.00000
     41     -18.3011      1.00000
     42     -18.2991      1.00000
     43     -18.2479      1.00000
     44     -18.2394      1.00000
     45     -18.2392      1.00000
     46     -18.2313      1.00000
     47     -18.2311      1.00000
     48     -18.2296      1.00000
     49     -18.2295      1.00000
     50     -18.2229      1.00000
     51     -18.2229      1.00000
     52     -18.2104      1.00000
     53     -18.2102      1.00000
     54     -18.2018      1.00000
     55     -18.2017      1.00000
     56     -18.1938      1.00000
     57     -18.1915      1.00000
     58     -18.1480      1.00000
     59     -18.1478      1.00000
     60     -18.1473      1.00000
     61     -18.1448      1.00000
     62     -18.1409      1.00000
     63     -18.1394      1.00000
     64     -18.1156      1.00000
     65     -18.1154      1.00000
     66     -18.1014      1.00000
     67     -18.1011      1.00000
     68     -18.0534      1.00000
     69     -18.0497      1.00000
     70     -18.0456      1.00000
     71     -18.0455      1.00000
     72     -18.0359      1.00000
     73     -18.0337      1.00000
     74     -17.9984      1.00000
     75     -17.9982      1.00000
     76     -17.9961      1.00000
     77     -17.9960      1.00000
     78     -17.9925      1.00000
     79     -17.9849      1.00000
     80     -17.9659      1.00000
     81     -17.9639      1.00000
     82     -17.9638      1.00000
     83     -17.9635      1.00000
     84     -17.9585      1.00000
     85     -17.9562      1.00000
     86     -17.9457      1.00000
     87     -17.9454      1.00000
     88     -17.9414      1.00000
     89     -17.9402      1.00000
     90     -17.9387      1.00000
     91     -17.9376      1.00000
     92     -17.9350      1.00000
     93     -17.9347      1.00000
     94     -17.9337      1.00000
     95     -17.9335      1.00000
     96     -17.9182      1.00000
     97     -17.9178      1.00000
     98     -17.9178      1.00000
     99     -17.9178      1.00000
    100     -17.9177      1.00000
    101     -17.9167      1.00000
    102     -17.9085      1.00000
    103     -17.9084      1.00000
    104     -17.9045      1.00000
    105     -17.9039      1.00000
    106     -17.8954      1.00000
    107     -17.8918      1.00000
    108     -17.8915      1.00000
    109     -17.8914      1.00000
    110     -17.8902      1.00000
    111     -17.8895      1.00000
    112     -17.8894      1.00000
    113     -17.8775      1.00000
    114     -17.8748      1.00000
    115     -17.8743      1.00000
    116     -17.8684      1.00000
    117     -17.8670      1.00000
    118     -17.8649      1.00000
    119     -17.8592      1.00000
    120     -17.8585      1.00000
    121     -17.8562      1.00000
    122     -17.8555      1.00000
    123     -17.8545      1.00000
    124     -17.8526      1.00000
    125     -17.8463      1.00000
    126     -17.8460      1.00000
    127     -17.8456      1.00000
    128     -17.8449      1.00000
    129     -17.8447      1.00000
    130     -17.8446      1.00000
    131     -17.8417      1.00000
    132     -17.8367      1.00000
    133     -17.8365      1.00000
    134     -17.8255      1.00000
    135     -17.8252      1.00000
    136     -17.8066      1.00000
    137     -17.8065      1.00000
    138     -17.7983      1.00000
    139     -17.7981      1.00000
    140     -17.7919      1.00000
    141     -17.7883      1.00000
    142     -17.7882      1.00000
    143     -17.7852      1.00000
    144     -17.7519      1.00000
    145      -6.7638      1.00000
    146      -6.7609      1.00000
    147      -6.7215      1.00000
    148      -6.7201      1.00000
    149      -6.7163      1.00000
    150      -6.7153      1.00000
    151      -6.7143      1.00000
    152      -6.7118      1.00000
    153      -6.7086      1.00000
    154      -6.7084      1.00000
    155      -6.6996      1.00000
    156      -6.6994      1.00000
    157      -6.6886      1.00000
    158      -6.6884      1.00000
    159      -6.6800      1.00000
    160      -6.6758      1.00000
    161      -6.6738      1.00000
    162      -6.6732      1.00000
    163      -6.6705      1.00000
    164      -6.6314      1.00000
    165      -6.6218      1.00000
    166      -6.6201      1.00000
    167      -6.6199      1.00000
    168      -6.6107      1.00000
    169      -6.6105      1.00000
    170      -6.6018      1.00000
    171      -6.6016      1.00000
    172      -6.5592      1.00000
    173      -6.5291      1.00000
    174      -6.5288      1.00000
    175      -6.5249      1.00000
    176      -6.5236      1.00000
    177      -6.5206      1.00000
    178      -6.5205      1.00000
    179      -6.5080      1.00000
    180      -6.5079      1.00000
    181      -5.5936      1.00000
    182      -5.5935      1.00000
    183      -5.5908      1.00000
    184      -5.5908      1.00000
    185      -5.4973      1.00000
    186      -5.4959      1.00000
    187      -5.4953      1.00000
    188      -5.4942      1.00000
    189      -5.4927      1.00000
    190      -5.4923      1.00000
    191      -5.4861      1.00000
    192      -5.4861      1.00000
    193      -5.4245      1.00000
    194      -5.4242      1.00000
    195      -5.4228      1.00000
    196      -5.4225      1.00000
    197      -5.4024      1.00000
    198      -5.4022      1.00000
    199      -5.3939      1.00000
    200      -5.3938      1.00000
    201      -5.3879      1.00000
    202      -5.3878      1.00000
    203      -5.3838      1.00000
    204      -5.3820      1.00000
    205      -5.3819      1.00000
    206      -5.3800      1.00000
    207      -5.3729      1.00000
    208      -5.3646      1.00000
    209      -5.3633      1.00000
    210      -5.3630      1.00000
    211      -5.3620      1.00000
    212      -5.3462      1.00000
    213      -5.3461      1.00000
    214      -5.3199      1.00000
    215      -5.3195      1.00000
    216      -5.3171      1.00000
    217      -5.3152      1.00000
    218      -5.3007      1.00000
    219      -5.3007      1.00000
    220      -5.2861      1.00000
    221      -5.2859      1.00000
    222      -5.2821      1.00000
    223      -5.2820      1.00000
    224      -5.2724      1.00000
    225      -5.2594      1.00000
    226      -5.2525      1.00000
    227      -5.2519      1.00000
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    823      10.9925      0.00000
    824      10.9928      0.00000
    825      11.0282      0.00000
    826      11.0310      0.00000
    827      11.0333      0.00000
    828      11.0378      0.00000
    829      11.0387      0.00000
    830      11.0491      0.00000
    831      11.0493      0.00000
    832      11.0586      0.00000
    833      11.0588      0.00000
    834      11.0677      0.00000
    835      11.0678      0.00000
    836      11.1211      0.00000
    837      11.1277      0.00000
    838      11.1280      0.00000
    839      11.2192      0.00000
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    846      11.2709      0.00000
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    850      11.2924      0.00000
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    853      11.3919      0.00000
    854      11.3945      0.00000
    855      11.3956      0.00000
    856      11.3959      0.00000
    857      11.4192      0.00000
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    888      12.2787      0.00000
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    893      12.3077      0.00000
    894      12.3233      0.00000
    895      12.3357      0.00000
    896      12.3361      0.00000
 Fermi energy:         1.1789677598

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4254      1.00000
      2     -19.2827      1.00000
      3     -19.2677      1.00000
      4     -19.2499      1.00000
      5     -19.2485      1.00000
      6     -19.1730      1.00000
      7     -19.1728      1.00000
      8     -19.1319      1.00000
      9     -19.1302      1.00000
     10     -19.1176      1.00000
     11     -19.1174      1.00000
     12     -19.1172      1.00000
     13     -19.1167      1.00000
     14     -19.0985      1.00000
     15     -19.0983      1.00000
     16     -19.0860      1.00000
     17     -19.0858      1.00000
     18     -19.0544      1.00000
     19     -19.0543      1.00000
     20     -19.0352      1.00000
     21     -19.0349      1.00000
     22     -19.0226      1.00000
     23     -19.0225      1.00000
     24     -18.9902      1.00000
     25     -18.9900      1.00000
     26     -18.9787      1.00000
     27     -18.9786      1.00000
     28     -18.9600      1.00000
     29     -18.9594      1.00000
     30     -18.9393      1.00000
     31     -18.9369      1.00000
     32     -18.9357      1.00000
     33     -18.9313      1.00000
     34     -18.9250      1.00000
     35     -18.9249      1.00000
     36     -18.8836      1.00000
     37     -18.1824      1.00000
     38     -18.1730      1.00000
     39     -18.1355      1.00000
     40     -18.1323      1.00000
     41     -18.1265      1.00000
     42     -18.1253      1.00000
     43     -18.0608      1.00000
     44     -18.0525      1.00000
     45     -18.0522      1.00000
     46     -18.0426      1.00000
     47     -18.0424      1.00000
     48     -18.0293      1.00000
     49     -18.0292      1.00000
     50     -18.0261      1.00000
     51     -18.0258      1.00000
     52     -18.0192      1.00000
     53     -18.0192      1.00000
     54     -18.0154      1.00000
     55     -18.0153      1.00000
     56     -17.9856      1.00000
     57     -17.9839      1.00000
     58     -17.9381      1.00000
     59     -17.9363      1.00000
     60     -17.9315      1.00000
     61     -17.9307      1.00000
     62     -17.9257      1.00000
     63     -17.9256      1.00000
     64     -17.9119      1.00000
     65     -17.9116      1.00000
     66     -17.8980      1.00000
     67     -17.8980      1.00000
     68     -17.8478      1.00000
     69     -17.8460      1.00000
     70     -17.8391      1.00000
     71     -17.8351      1.00000
     72     -17.8137      1.00000
     73     -17.7895      1.00000
     74     -17.7892      1.00000
     75     -17.7218      1.00000
     76     -17.7216      1.00000
     77     -17.7199      1.00000
     78     -17.7196      1.00000
     79     -17.7098      1.00000
     80     -17.7020      1.00000
     81     -17.7012      1.00000
     82     -17.6961      1.00000
     83     -17.6930      1.00000
     84     -17.6790      1.00000
     85     -17.6789      1.00000
     86     -17.6759      1.00000
     87     -17.6754      1.00000
     88     -17.6728      1.00000
     89     -17.6711      1.00000
     90     -17.6699      1.00000
     91     -17.6679      1.00000
     92     -17.6443      1.00000
     93     -17.6440      1.00000
     94     -17.6433      1.00000
     95     -17.6431      1.00000
     96     -17.6381      1.00000
     97     -17.6377      1.00000
     98     -17.6291      1.00000
     99     -17.6290      1.00000
    100     -17.6173      1.00000
    101     -17.6161      1.00000
    102     -17.6140      1.00000
    103     -17.6131      1.00000
    104     -17.6013      1.00000
    105     -17.6005      1.00000
    106     -17.5966      1.00000
    107     -17.5952      1.00000
    108     -17.5919      1.00000
    109     -17.5914      1.00000
    110     -17.5901      1.00000
    111     -17.5900      1.00000
    112     -17.5806      1.00000
    113     -17.5727      1.00000
    114     -17.5713      1.00000
    115     -17.5674      1.00000
    116     -17.5659      1.00000
    117     -17.5654      1.00000
    118     -17.5570      1.00000
    119     -17.5481      1.00000
    120     -17.5479      1.00000
    121     -17.5463      1.00000
    122     -17.5438      1.00000
    123     -17.5418      1.00000
    124     -17.5414      1.00000
    125     -17.5413      1.00000
    126     -17.5410      1.00000
    127     -17.5386      1.00000
    128     -17.5350      1.00000
    129     -17.5311      1.00000
    130     -17.5307      1.00000
    131     -17.5298      1.00000
    132     -17.5280      1.00000
    133     -17.5277      1.00000
    134     -17.5082      1.00000
    135     -17.5080      1.00000
    136     -17.4876      1.00000
    137     -17.4875      1.00000
    138     -17.4788      1.00000
    139     -17.4785      1.00000
    140     -17.4680      1.00000
    141     -17.4679      1.00000
    142     -17.4654      1.00000
    143     -17.4587      1.00000
    144     -17.4234      1.00000
    145      -6.2388      1.00000
    146      -6.2362      1.00000
    147      -6.1969      1.00000
    148      -6.1167      1.00000
    149      -6.1147      1.00000
    150      -6.1065      1.00000
    151      -6.1064      1.00000
    152      -6.0917      1.00000
    153      -6.0892      1.00000
    154      -6.0835      1.00000
    155      -6.0805      1.00000
    156      -6.0637      1.00000
    157      -6.0636      1.00000
    158      -6.0336      1.00000
    159      -6.0312      1.00000
    160      -6.0264      1.00000
    161      -6.0225      1.00000
    162      -6.0184      1.00000
    163      -6.0181      1.00000
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    165      -5.9976      1.00000
    166      -5.9974      1.00000
    167      -5.9807      1.00000
    168      -5.9804      1.00000
    169      -5.9773      1.00000
    170      -5.9772      1.00000
    171      -5.9638      1.00000
    172      -5.9636      1.00000
    173      -5.9594      1.00000
    174      -5.9592      1.00000
    175      -5.9563      1.00000
    176      -5.9417      1.00000
    177      -5.8897      1.00000
    178      -5.8895      1.00000
    179      -5.8754      1.00000
    180      -5.8753      1.00000
    181      -4.7961      1.00000
    182      -4.7265      1.00000
    183      -4.7183      1.00000
    184      -4.6291      1.00000
    185      -4.6288      1.00000
    186      -4.6247      1.00000
    187      -4.6229      1.00000
    188      -4.6162      1.00000
    189      -4.6157      1.00000
    190      -4.5995      1.00000
    191      -4.5993      1.00000
    192      -4.5963      1.00000
    193      -4.5963      1.00000
    194      -4.5940      1.00000
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    196      -4.5873      1.00000
    197      -4.5870      1.00000
    198      -4.5386      1.00000
    199      -4.5372      1.00000
    200      -4.5357      1.00000
    201      -4.5354      1.00000
    202      -4.5212      1.00000
    203      -4.5199      1.00000
    204      -4.5137      1.00000
    205      -4.5130      1.00000
    206      -4.5128      1.00000
    207      -4.5115      1.00000
    208      -4.5107      1.00000
    209      -4.5104      1.00000
    210      -4.5028      1.00000
    211      -4.4945      1.00000
    212      -4.4389      1.00000
    213      -4.4387      1.00000
    214      -4.4383      1.00000
    215      -4.4375      1.00000
    216      -4.4364      1.00000
    217      -4.3796      1.00000
    218      -4.3700      1.00000
    219      -4.3105      1.00000
    220      -4.3103      1.00000
    221      -4.3072      1.00000
    222      -4.3070      1.00000
    223      -4.2982      1.00000
    224      -4.2970      1.00000
    225      -4.2955      1.00000
    226      -4.2928      1.00000
    227      -4.2466      1.00000
    228      -4.2466      1.00000
    229      -4.2409      1.00000
    230      -4.2409      1.00000
    231      -4.2380      1.00000
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    236      -4.2300      1.00000
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    239      -4.2283      1.00000
    240      -4.2274      1.00000
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    244      -4.2213      1.00000
    245      -4.1568      1.00000
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    250      -4.1064      1.00000
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    254      -4.0057      1.00000
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    256      -3.9951      1.00000
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    258      -3.9891      1.00000
    259      -3.9770      1.00000
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    262      -3.9677      1.00000
    263      -3.9671      1.00000
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    266      -3.9621      1.00000
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    510      -0.6839      1.00000
    511      -0.6768      1.00000
    512      -0.6767      1.00000
    513      -0.6596      1.00000
    514      -0.6596      1.00000
    515      -0.6595      1.00000
    516      -0.5918      1.00000
    517      -0.5909      1.00000
    518      -0.5908      1.00000
    519      -0.5908      1.00000
    520      -0.5812      1.00000
    521      -0.5810      1.00000
    522      -0.5391      1.00000
    523      -0.5377      1.00000
    524      -0.5070      1.00000
    525      -0.5059      1.00000
    526      -0.5018      1.00000
    527      -0.4997      1.00000
    528      -0.3677      1.00000
    529      -0.3674      1.00000
    530      -0.3665      1.00000
    531      -0.3663      1.00000
    532      -0.3268      1.00000
    533      -0.3256      1.00000
    534      -0.3237      1.00000
    535      -0.3162      1.00000
    536      -0.3157      1.00000
    537      -0.3043      1.00000
    538      -0.3043      1.00000
    539      -0.2955      1.00000
    540      -0.2954      1.00000
    541      -0.2880      1.00000
    542      -0.2851      1.00000
    543      -0.2753      1.00000
    544      -0.2750      1.00000
    545      -0.2432      1.00000
    546      -0.2415      1.00000
    547      -0.2274      1.00000
    548      -0.2209      1.00000
    549      -0.1962      1.00000
    550      -0.1881      1.00000
    551      -0.1754      1.00000
    552      -0.1753      1.00000
    553      -0.1729      1.00000
    554      -0.1726      1.00000
    555      -0.1465      1.00000
    556      -0.1447      1.00000
    557      -0.1385      1.00000
    558      -0.1380      1.00000
    559      -0.1005      1.00000
    560      -0.0666      1.00000
    561      -0.0572      1.00000
    562      -0.0448      1.00000
    563      -0.0246      1.00000
    564      -0.0234      1.00000
    565      -0.0143      1.00000
    566      -0.0139      1.00000
    567      -0.0137      1.00000
    568      -0.0130      1.00000
    569      -0.0004      1.00000
    570      -0.0001      1.00000
    571       0.0097      1.00000
    572       0.0099      1.00000
    573       0.0127      1.00000
    574       0.0129      1.00000
    575       0.1206      1.00000
    576       0.1208      1.00000
    577       2.7480      0.00000
    578       2.7481      0.00000
    579       2.7501      0.00000
    580       2.7503      0.00000
    581       2.7545      0.00000
    582       2.7550      0.00000
    583       2.7563      0.00000
    584       2.7564      0.00000
    585       2.7823      0.00000
    586       2.7824      0.00000
    587       2.7895      0.00000
    588       2.7914      0.00000
    589       2.7927      0.00000
    590       2.7930      0.00000
    591       2.7953      0.00000
    592       2.7966      0.00000
    593       2.7969      0.00000
    594       2.7974      0.00000
    595       2.8004      0.00000
    596       2.8021      0.00000
    597       2.8197      0.00000
    598       2.8198      0.00000
    599       2.8211      0.00000
    600       2.8213      0.00000
    601       2.8288      0.00000
    602       2.8290      0.00000
    603       2.8331      0.00000
    604       2.8339      0.00000
    605       2.8341      0.00000
    606       2.8350      0.00000
    607       2.8351      0.00000
    608       2.8556      0.00000
    609       2.8566      0.00000
    610       2.8619      0.00000
    611       2.8620      0.00000
    612       2.8631      0.00000
    613       2.8633      0.00000
    614       2.8658      0.00000
    615       2.8659      0.00000
    616       2.8716      0.00000
    617       2.8717      0.00000
    618       2.8748      0.00000
    619       2.9365      0.00000
    620       2.9380      0.00000
    621       2.9384      0.00000
    622       2.9394      0.00000
    623       2.9681      0.00000
    624       2.9697      0.00000
    625       3.0058      0.00000
    626       3.0065      0.00000
    627       3.0077      0.00000
    628       3.0081      0.00000
    629       3.0156      0.00000
    630       3.0171      0.00000
    631       3.0283      0.00000
    632       3.0654      0.00000
    633       3.0671      0.00000
    634       3.0781      0.00000
    635       3.0782      0.00000
    636       3.0827      0.00000
    637       3.0827      0.00000
    638       3.0919      0.00000
    639       3.0920      0.00000
    640       3.0928      0.00000
    641       3.0930      0.00000
    642       3.0954      0.00000
    643       3.0954      0.00000
    644       3.1383      0.00000
    645       3.1502      0.00000
    646       3.1512      0.00000
    647       3.1855      0.00000
    648       3.1856      0.00000
    649       3.3401      0.00000
    650       3.3522      0.00000
    651       3.3540      0.00000
    652       3.4286      0.00000
    653       3.4296      0.00000
    654       3.4669      0.00000
    655       3.4670      0.00000
    656       3.4716      0.00000
    657       3.4717      0.00000
    658       3.4746      0.00000
    659       3.4748      0.00000
    660       3.4861      0.00000
    661       3.4862      0.00000
    662       3.4888      0.00000
    663       3.4890      0.00000
    664       3.5070      0.00000
    665       3.5079      0.00000
    666       3.5088      0.00000
    667       3.5112      0.00000
    668       3.5118      0.00000
    669       3.5129      0.00000
    670       3.5132      0.00000
    671       3.5134      0.00000
    672       3.5138      0.00000
    673       3.5140      0.00000
    674       3.5150      0.00000
    675       3.5171      0.00000
    676       3.5172      0.00000
    677       3.5386      0.00000
    678       3.5386      0.00000
    679       3.5735      0.00000
    680       3.5737      0.00000
    681       3.5747      0.00000
    682       3.5748      0.00000
    683       3.5838      0.00000
    684       3.5840      0.00000
    685       3.5847      0.00000
    686       3.5853      0.00000
    687       3.5868      0.00000
    688       3.5915      0.00000
    689       3.5916      0.00000
    690       3.5940      0.00000
    691       3.5941      0.00000
    692       3.6076      0.00000
    693       3.6101      0.00000
    694       3.6387      0.00000
    695       3.6388      0.00000
    696       3.6414      0.00000
    697       3.6414      0.00000
    698       3.6543      0.00000
    699       3.6592      0.00000
    700       3.6594      0.00000
    701       3.6622      0.00000
    702       3.6680      0.00000
    703       3.6834      0.00000
    704       3.6860      0.00000
    705       3.6961      0.00000
    706       3.6972      0.00000
    707       3.6977      0.00000
    708       3.6979      0.00000
    709       3.7156      0.00000
    710       3.7158      0.00000
    711       3.7186      0.00000
    712       3.7187      0.00000
    713       3.7369      0.00000
    714       3.7370      0.00000
    715       3.7410      0.00000
    716       3.7411      0.00000
    717       3.7553      0.00000
    718       3.7569      0.00000
    719       3.7614      0.00000
    720       3.7622      0.00000
    721       3.7664      0.00000
    722       3.7677      0.00000
    723       3.7822      0.00000
    724       3.7824      0.00000
    725       3.7916      0.00000
    726       3.7917      0.00000
    727       3.7987      0.00000
    728       3.7987      0.00000
    729       3.8244      0.00000
    730       3.8308      0.00000
    731       3.8315      0.00000
    732       3.8332      0.00000
    733       3.8356      0.00000
    734       3.8373      0.00000
    735       3.8392      0.00000
    736       3.8395      0.00000
    737       3.8628      0.00000
    738       3.8629      0.00000
    739       3.8651      0.00000
    740       3.8654      0.00000
    741       3.8793      0.00000
    742       3.8812      0.00000
    743       3.8838      0.00000
    744       3.8866      0.00000
    745       3.9027      0.00000
    746       3.9074      0.00000
    747       3.9074      0.00000
    748       3.9413      0.00000
    749       3.9426      0.00000
    750       3.9476      0.00000
    751       3.9487      0.00000
    752       3.9529      0.00000
    753       3.9531      0.00000
    754       3.9994      0.00000
    755       4.0013      0.00000
    756       4.0590      0.00000
    757       7.0024      0.00000
    758       8.0829      0.00000
    759       8.0925      0.00000
    760       8.1742      0.00000
    761       8.1768      0.00000
    762       8.7331      0.00000
    763       8.7332      0.00000
    764       9.0023      0.00000
    765       9.0044      0.00000
    766       9.0119      0.00000
    767       9.0152      0.00000
    768       9.2627      0.00000
    769       9.2628      0.00000
    770       9.3958      0.00000
    771       9.3959      0.00000
    772       9.4058      0.00000
    773       9.4061      0.00000
    774       9.5160      0.00000
    775       9.5163      0.00000
    776       9.7806      0.00000
    777       9.7807      0.00000
    778       9.7850      0.00000
    779       9.7852      0.00000
    780       9.9665      0.00000
    781       9.9668      0.00000
    782       9.9755      0.00000
    783       9.9757      0.00000
    784      10.1272      0.00000
    785      10.1322      0.00000
    786      10.1727      0.00000
    787      10.1751      0.00000
    788      10.3471      0.00000
    789      10.3472      0.00000
    790      10.3491      0.00000
    791      10.3505      0.00000
    792      10.6694      0.00000
    793      10.6708      0.00000
    794      10.6715      0.00000
    795      10.6741      0.00000
    796      11.0048      0.00000
    797      11.0158      0.00000
    798      11.0186      0.00000
    799      11.0189      0.00000
    800      11.0190      0.00000
    801      11.0224      0.00000
    802      11.0225      0.00000
    803      11.0981      0.00000
    804      11.1000      0.00000
    805      11.1003      0.00000
    806      11.1030      0.00000
    807      11.1674      0.00000
    808      11.1677      0.00000
    809      11.1736      0.00000
    810      11.1739      0.00000
    811      11.1925      0.00000
    812      11.1973      0.00000
    813      11.2013      0.00000
    814      11.2015      0.00000
    815      11.2066      0.00000
    816      11.2068      0.00000
    817      11.2912      0.00000
    818      11.2950      0.00000
    819      11.3114      0.00000
    820      11.3116      0.00000
    821      11.3134      0.00000
    822      11.3142      0.00000
    823      11.3623      0.00000
    824      11.3626      0.00000
    825      11.3669      0.00000
    826      11.3669      0.00000
    827      11.3950      0.00000
    828      11.3990      0.00000
    829      11.4001      0.00000
    830      11.4011      0.00000
    831      11.4016      0.00000
    832      11.4018      0.00000
    833      11.4375      0.00000
    834      11.5009      0.00000
    835      11.5010      0.00000
    836      11.5537      0.00000
    837      11.5543      0.00000
    838      11.5655      0.00000
    839      11.5952      0.00000
    840      11.5954      0.00000
    841      11.6404      0.00000
    842      11.6406      0.00000
    843      11.6415      0.00000
    844      11.6417      0.00000
    845      11.6588      0.00000
    846      11.6620      0.00000
    847      11.6722      0.00000
    848      11.6747      0.00000
    849      11.6875      0.00000
    850      11.6880      0.00000
    851      11.7672      0.00000
    852      11.7749      0.00000
    853      11.7758      0.00000
    854      11.7763      0.00000
    855      11.7808      0.00000
    856      11.7829      0.00000
    857      11.8317      0.00000
    858      11.8319      0.00000
    859      11.8352      0.00000
    860      11.8353      0.00000
    861      11.8363      0.00000
    862      11.8364      0.00000
    863      11.8583      0.00000
    864      11.8583      0.00000
    865      11.8785      0.00000
    866      11.8793      0.00000
    867      11.8817      0.00000
    868      11.8842      0.00000
    869      11.9544      0.00000
    870      11.9564      0.00000
    871      11.9622      0.00000
    872      12.0347      0.00000
    873      12.0384      0.00000
    874      12.0634      0.00000
    875      12.0698      0.00000
    876      12.1452      0.00000
    877      12.1505      0.00000
    878      12.2538      0.00000
    879      12.2719      0.00000
    880      12.2720      0.00000
    881      12.2777      0.00000
    882      12.2779      0.00000
    883      12.2820      0.00000
    884      12.2847      0.00000
    885      12.4337      0.00000
    886      12.4338      0.00000
    887      12.5558      0.00000
    888      12.5865      0.00000
    889      12.5868      0.00000
    890      12.6310      0.00000
    891      12.6389      0.00000
    892      12.6635      0.00000
    893      12.6663      0.00000
    894      12.6705      0.00000
    895      12.6828      0.00000
    896      12.7085      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.591  -0.068  -0.090  -0.050  -0.123 -10.985  -0.066  -0.087
 -0.068 -10.873   0.079  -0.137  -0.011  -0.066 -11.257   0.077
 -0.090   0.079 -10.488   0.048   0.115  -0.087   0.077 -10.885
 -0.050  -0.137   0.048 -10.700   0.059  -0.048  -0.133   0.046
 -0.123  -0.011   0.115   0.059 -10.658  -0.119  -0.011   0.112
-10.985  -0.066  -0.087  -0.048  -0.119 -11.340  -0.063  -0.083
 -0.066 -11.257   0.077  -0.133  -0.011  -0.063 -11.603   0.075
 -0.087   0.077 -10.885   0.046   0.112  -0.083   0.075 -11.243
 -0.048  -0.133   0.046 -11.090   0.058  -0.047  -0.129   0.045
 -0.119  -0.011   0.112   0.058 -11.049  -0.115  -0.012   0.108
 -0.002   0.003   0.003   0.006   0.003  -0.003   0.004   0.003
 -0.004   0.007   0.007   0.013   0.005  -0.005   0.007   0.006
  0.024  -0.022   0.010   0.010   0.040   0.024  -0.022   0.010
  0.010   0.014   0.051  -0.006  -0.003   0.009   0.014   0.051
  0.037   0.010  -0.013  -0.028  -0.008   0.037   0.009  -0.013
  0.027  -0.029   0.013   0.013   0.052   0.028  -0.030   0.013
  0.013   0.018   0.064  -0.008  -0.004   0.013   0.018   0.064
  0.047   0.013  -0.013  -0.038  -0.013   0.047   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.643   0.060   0.251   0.121   0.071  -8.141   0.058   0.243
  0.060  -7.479  -0.062  -0.014   0.005   0.058  -7.982  -0.060
  0.251  -0.062  -7.804  -0.003  -0.177   0.243  -0.060  -8.297
  0.121  -0.014  -0.003  -7.526  -0.102   0.118  -0.014  -0.003
  0.071   0.005  -0.177  -0.102  -7.569   0.068   0.005  -0.171
 -8.141   0.058   0.243   0.118   0.068  -8.597   0.056   0.235
  0.058  -7.982  -0.060  -0.014   0.005   0.056  -8.443  -0.058
  0.243  -0.060  -8.297  -0.003  -0.171   0.235  -0.058  -8.749
  0.118  -0.014  -0.003  -8.028  -0.098   0.114  -0.013  -0.003
  0.068   0.005  -0.171  -0.098  -8.069   0.066   0.005  -0.165
  0.064  -0.017   0.008   0.014  -0.048   0.063  -0.017   0.008
  0.124  -0.033   0.016   0.027  -0.096   0.123  -0.033   0.016
 -0.010   0.032  -0.013  -0.008  -0.043  -0.008   0.029  -0.012
 -0.008  -0.007  -0.037   0.029   0.003  -0.008  -0.006  -0.032
 -0.028  -0.008   0.007   0.037   0.026  -0.025  -0.008   0.006
 -0.016   0.042  -0.018  -0.010  -0.058  -0.014   0.039  -0.016
 -0.010  -0.009  -0.049   0.036   0.003  -0.009  -0.007  -0.044
 -0.037  -0.010   0.012   0.048   0.033  -0.033  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.490   0.099   2.462  -1.551   1.888  -8.932   0.044  -1.680   1.879  -1.384  -0.593   0.102  -0.666  -0.205  -1.001   0.099
  0.099  10.852   0.100  -0.209  -2.560   0.042  -8.613  -0.310   0.258   2.592  -0.046  -0.012   0.810  -0.384  -0.081  -0.115
  2.462   0.100   9.182  -1.827  -1.796  -1.678  -0.310  -8.195   1.545   1.156   0.049  -0.047  -0.108  -1.284  -0.082   0.023
 -1.551  -0.209  -1.827  10.130   0.551   1.878   0.255   1.544  -8.023  -0.772  -0.352   0.033   0.019   0.449   0.754  -0.006
  1.888  -2.560  -1.796   0.551  10.839  -1.384   2.590   1.163  -0.770  -9.069   0.626  -0.053  -1.119   0.188   0.200   0.169
 -8.932   0.042  -1.678   1.878  -1.384   8.627  -0.184   0.985  -2.207   0.969   0.624  -0.120   0.687   0.184   1.109  -0.101
  0.044  -8.613  -0.310   0.255   2.590  -0.184   7.685   0.512  -0.317  -2.650   0.054   0.006  -0.847   0.415   0.085   0.132
 -1.680  -0.310  -8.195   1.544   1.163   0.985   0.512   8.393  -1.339  -0.578  -0.064   0.045   0.132   1.405  -0.012  -0.026
  1.879   0.258   1.545  -8.023  -0.770  -2.207  -0.317  -1.339   7.206   1.006   0.386  -0.055  -0.010  -0.475  -0.817   0.002
 -1.384   2.592   1.156  -0.772  -9.069   0.969  -2.650  -0.578   1.006   8.564  -0.716   0.089   1.180  -0.164  -0.272  -0.191
 -0.593  -0.046   0.049  -0.352   0.626   0.624   0.054  -0.064   0.386  -0.716   3.291  -0.616   0.095   0.026  -0.027  -0.019
  0.102  -0.012  -0.047   0.033  -0.053  -0.120   0.006   0.045  -0.055   0.089  -0.616   0.143  -0.021  -0.001   0.004   0.004
 -0.666   0.810  -0.108   0.019  -1.119   0.687  -0.847   0.132  -0.010   1.180   0.095  -0.021   0.610  -0.002   0.058  -0.102
 -0.205  -0.384  -1.284   0.449   0.188   0.184   0.415   1.405  -0.475  -0.164   0.026  -0.001  -0.002   0.510   0.054  -0.000
 -1.001  -0.081  -0.082   0.754   0.200   1.109   0.085  -0.012  -0.817  -0.272  -0.027   0.004   0.058   0.054   0.442  -0.009
  0.099  -0.115   0.023  -0.006   0.169  -0.101   0.132  -0.026   0.002  -0.191  -0.019   0.004  -0.102  -0.000  -0.009   0.020
  0.008   0.059   0.212  -0.051  -0.014  -0.010  -0.068  -0.243   0.063   0.014  -0.002   0.000  -0.000  -0.087  -0.008   0.000
  0.170  -0.002  -0.022  -0.116  -0.036  -0.198  -0.002   0.027   0.137   0.053   0.009  -0.001  -0.009  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.204   0.352   3.012  -0.181   2.276  -4.712  -0.246  -2.338   0.230  -1.823   0.019  -0.027  -0.283  -0.202  -0.186   0.026
  0.352   9.071  -0.407  -0.042  -1.345  -0.249  -6.130   0.290   0.056   1.136  -0.047  -0.014   0.289  -0.118  -0.098  -0.010
  3.012  -0.407   5.276  -1.771  -2.243  -2.339   0.282  -3.224   1.461   1.709  -0.061  -0.020  -0.043  -0.320  -0.200   0.008
 -0.181  -0.042  -1.771   8.238   0.020   0.238   0.055   1.456  -5.464  -0.099  -0.061  -0.029   0.004   0.249   0.213  -0.006
  2.276  -1.345  -2.243   0.020   7.968  -1.830   1.134   1.718  -0.095  -5.307   0.078   0.068  -0.402   0.154  -0.028   0.023
 -4.712  -0.249  -2.339   0.238  -1.830   2.938   0.181   1.845  -0.202   1.448  -0.027   0.022   0.202   0.153   0.109  -0.018
 -0.246  -6.130   0.282   0.055   1.134   0.181   4.038  -0.219  -0.058  -0.916   0.036   0.012  -0.206   0.079   0.071   0.008
 -2.338   0.290  -3.224   1.456   1.718   1.845  -0.219   1.769  -1.168  -1.347   0.045   0.013   0.027   0.203   0.174  -0.007
  0.230   0.056   1.461  -5.464  -0.095  -0.202  -0.058  -1.168   3.532   0.091   0.031   0.021  -0.005  -0.180  -0.143   0.004
 -1.823   1.136   1.709  -0.099  -5.307   1.448  -0.916  -1.347   0.091   3.417  -0.036  -0.051   0.284  -0.119   0.035  -0.018
  0.019  -0.047  -0.061  -0.061   0.078  -0.027   0.036   0.045   0.031  -0.036  -0.107   0.062  -0.014   0.002  -0.001   0.003
 -0.027  -0.014  -0.020  -0.029   0.068   0.022   0.012   0.013   0.021  -0.051   0.062  -0.013   0.002   0.003   0.000  -0.001
 -0.283   0.289  -0.043   0.004  -0.402   0.202  -0.206   0.027  -0.005   0.284  -0.014   0.002   0.047  -0.001   0.004  -0.003
 -0.202  -0.118  -0.320   0.249   0.154   0.153   0.079   0.203  -0.180  -0.119   0.002   0.003  -0.001   0.037   0.020  -0.001
 -0.186  -0.098  -0.200   0.213  -0.028   0.109   0.071   0.174  -0.143   0.035  -0.001   0.000   0.004   0.020   0.017  -0.000
  0.026  -0.010   0.008  -0.006   0.023  -0.018   0.008  -0.007   0.004  -0.018   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.002   0.011  -0.006  -0.008  -0.007  -0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
  0.000   0.000   0.001  -0.002   0.016   0.003  -0.001  -0.003   0.001  -0.012   0.002  -0.000   0.000  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.014   7.302
    2        0.499   0.783   6.010   7.292
    3        0.501   0.787   6.014   7.302
    4        0.499   0.783   6.010   7.293
    5        0.501   0.787   6.015   7.303
    6        0.500   0.785   6.012   7.297
    7        0.499   0.783   6.010   7.292
    8        0.499   0.783   6.011   7.293
    9        0.500   0.784   6.011   7.295
   10        0.499   0.783   6.010   7.291
   11        0.499   0.783   6.010   7.293
   12        0.500   0.784   6.011   7.295
   13        0.499   0.784   6.010   7.293
   14        0.501   0.787   6.014   7.303
   15        0.500   0.785   6.012   7.296
   16        0.501   0.787   6.014   7.301
   17        0.499   0.783   6.010   7.292
   18        0.501   0.787   6.014   7.302
   19        0.501   0.787   6.014   7.301
   20        0.499   0.783   6.010   7.292
   21        0.501   0.787   6.014   7.302
   22        0.499   0.783   6.010   7.293
   23        0.501   0.787   6.015   7.303
   24        0.500   0.785   6.012   7.297
   25        0.499   0.783   6.010   7.292
   26        0.499   0.783   6.010   7.293
   27        0.500   0.784   6.011   7.294
   28        0.499   0.783   6.010   7.292
   29        0.499   0.783   6.010   7.293
   30        0.500   0.784   6.011   7.295
   31        0.499   0.783   6.010   7.293
   32        0.501   0.787   6.015   7.303
   33        0.500   0.785   6.012   7.297
   34        0.501   0.787   6.014   7.301
   35        0.499   0.783   6.010   7.291
   36        0.501   0.787   6.014   7.302
   37        1.599   3.541   0.000   5.140
   38        1.599   3.541   0.000   5.140
   39        1.599   3.539   0.000   5.137
   40        1.599   3.541   0.000   5.140
   41        1.599   3.549   0.000   5.147
   42        1.599   3.548   0.000   5.147
   43        1.597   3.558   0.000   5.155
   44        1.597   3.558   0.000   5.155
   45        1.599   3.541   0.000   5.139
   46        1.599   3.541   0.000   5.140
   47        1.599   3.539   0.000   5.137
   48        1.599   3.541   0.000   5.140
   49        1.599   3.549   0.000   5.147
   50        1.599   3.549   0.000   5.148
   51        1.597   3.559   0.000   5.156
   52        1.597   3.558   0.000   5.155
   53        1.599   3.540   0.000   5.139
   54        1.599   3.541   0.000   5.139
   55        1.599   3.539   0.000   5.138
   56        1.599   3.540   0.000   5.139
   57        1.599   3.548   0.000   5.147
   58        1.599   3.548   0.000   5.147
   59        1.597   3.558   0.000   5.155
   60        1.597   3.558   0.000   5.155
   61        1.598   3.539   0.000   5.137
   62        1.598   3.543   0.000   5.141
   63        1.598   3.539   0.000   5.138
   64        1.598   3.542   0.000   5.140
   65        1.599   3.546   0.000   5.145
   66        1.599   3.547   0.000   5.146
   67        1.597   3.558   0.000   5.155
   68        1.597   3.558   0.000   5.154
   69        1.598   3.539   0.000   5.138
   70        1.598   3.543   0.000   5.141
   71        1.598   3.539   0.000   5.137
   72        1.598   3.543   0.000   5.141
   73        1.599   3.547   0.000   5.146
   74        1.599   3.547   0.000   5.146
   75        1.597   3.558   0.000   5.155
   76        1.597   3.558   0.000   5.155
   77        1.598   3.539   0.000   5.137
   78        1.598   3.542   0.000   5.140
   79        1.598   3.539   0.000   5.137
   80        1.598   3.543   0.000   5.141
   81        1.599   3.547   0.000   5.146
   82        1.599   3.546   0.000   5.145
   83        1.597   3.558   0.000   5.155
   84        1.597   3.558   0.000   5.155
   85        1.599   3.539   0.000   5.138
   86        1.599   3.541   0.000   5.140
   87        1.599   3.541   0.000   5.139
   88        1.599   3.541   0.000   5.139
   89        1.599   3.548   0.000   5.147
   90        1.599   3.549   0.000   5.147
   91        1.597   3.558   0.000   5.155
   92        1.597   3.558   0.000   5.155
   93        1.599   3.539   0.000   5.137
   94        1.599   3.540   0.000   5.139
   95        1.599   3.540   0.000   5.139
   96        1.599   3.541   0.000   5.140
   97        1.599   3.548   0.000   5.147
   98        1.599   3.548   0.000   5.147
   99        1.597   3.558   0.000   5.155
  100        1.597   3.558   0.000   5.155
  101        1.599   3.539   0.000   5.138
  102        1.599   3.541   0.000   5.140
  103        1.599   3.541   0.000   5.140
  104        1.599   3.541   0.000   5.140
  105        1.599   3.549   0.000   5.147
  106        1.599   3.548   0.000   5.147
  107        1.597   3.558   0.000   5.155
  108        1.597   3.559   0.000   5.156
  109        1.599   3.541   0.000   5.140
  110        1.599   3.541   0.000   5.140
  111        1.599   3.538   0.000   5.137
  112        1.599   3.541   0.000   5.140
  113        1.599   3.549   0.000   5.147
  114        1.599   3.548   0.000   5.147
  115        1.597   3.559   0.000   5.156
  116        1.597   3.558   0.000   5.155
  117        1.599   3.541   0.000   5.139
  118        1.599   3.541   0.000   5.140
  119        1.599   3.539   0.000   5.138
  120        1.599   3.541   0.000   5.140
  121        1.599   3.549   0.000   5.148
  122        1.599   3.549   0.000   5.148
  123        1.597   3.559   0.000   5.156
  124        1.597   3.558   0.000   5.155
  125        1.599   3.540   0.000   5.139
  126        1.599   3.541   0.000   5.139
  127        1.599   3.539   0.000   5.138
  128        1.599   3.540   0.000   5.139
  129        1.599   3.548   0.000   5.147
  130        1.599   3.548   0.000   5.147
  131        1.597   3.558   0.000   5.155
  132        1.597   3.558   0.000   5.155
  133        1.598   3.539   0.000   5.137
  134        1.598   3.542   0.000   5.141
  135        1.598   3.539   0.000   5.138
  136        1.598   3.542   0.000   5.140
  137        1.599   3.546   0.000   5.145
  138        1.599   3.547   0.000   5.146
  139        1.597   3.558   0.000   5.155
  140        1.597   3.558   0.000   5.155
  141        1.598   3.539   0.000   5.138
  142        1.598   3.543   0.000   5.141
  143        1.598   3.539   0.000   5.137
  144        1.598   3.542   0.000   5.141
  145        1.599   3.547   0.000   5.146
  146        1.599   3.547   0.000   5.146
  147        1.597   3.558   0.000   5.155
  148        1.597   3.558   0.000   5.155
  149        1.598   3.539   0.000   5.137
  150        1.598   3.542   0.000   5.140
  151        1.598   3.539   0.000   5.137
  152        1.598   3.543   0.000   5.141
  153        1.599   3.547   0.000   5.146
  154        1.599   3.546   0.000   5.145
  155        1.597   3.558   0.000   5.155
  156        1.597   3.558   0.000   5.155
  157        1.599   3.539   0.000   5.138
  158        1.599   3.541   0.000   5.140
  159        1.599   3.541   0.000   5.139
  160        1.599   3.541   0.000   5.139
  161        1.599   3.548   0.000   5.147
  162        1.599   3.549   0.000   5.147
  163        1.597   3.558   0.000   5.155
  164        1.597   3.558   0.000   5.155
  165        1.599   3.538   0.000   5.137
  166        1.599   3.540   0.000   5.139
  167        1.599   3.540   0.000   5.139
  168        1.599   3.541   0.000   5.140
  169        1.599   3.548   0.000   5.147
  170        1.599   3.548   0.000   5.147
  171        1.597   3.558   0.000   5.155
  172        1.597   3.559   0.000   5.155
  173        1.599   3.539   0.000   5.138
  174        1.599   3.541   0.000   5.140
  175        1.599   3.541   0.000   5.140
  176        1.599   3.541   0.000   5.140
  177        1.599   3.549   0.000   5.147
  178        1.599   3.549   0.000   5.147
  179        1.597   3.558   0.000   5.155
  180        1.597   3.559   0.000   5.156
  181        0.658   1.017   0.000   1.676
  182        0.658   1.017   0.000   1.676
  183        0.658   1.017   0.000   1.676
  184        0.658   1.017   0.000   1.675
  185        0.658   1.015   0.000   1.673
  186        0.658   1.017   0.000   1.676
  187        0.658   1.016   0.000   1.675
  188        0.658   1.016   0.000   1.675
  189        0.658   1.017   0.000   1.675
  190        0.658   1.016   0.000   1.674
  191        0.658   1.016   0.000   1.674
  192        0.658   1.016   0.000   1.675
  193        0.658   1.017   0.000   1.676
  194        0.658   1.017   0.000   1.675
  195        0.658   1.017   0.000   1.676
  196        0.658   1.016   0.000   1.674
  197        0.658   1.017   0.000   1.675
  198        0.659   1.017   0.000   1.676
  199        0.659   1.017   0.000   1.676
  200        0.658   1.017   0.000   1.676
  201        0.658   1.017   0.000   1.676
  202        0.658   1.017   0.000   1.675
  203        0.658   1.015   0.000   1.674
  204        0.658   1.017   0.000   1.676
  205        0.658   1.016   0.000   1.675
  206        0.658   1.017   0.000   1.675
  207        0.658   1.017   0.000   1.675
  208        0.658   1.016   0.000   1.675
  209        0.658   1.016   0.000   1.674
  210        0.658   1.016   0.000   1.675
  211        0.658   1.017   0.000   1.676
  212        0.658   1.017   0.000   1.675
  213        0.658   1.017   0.000   1.676
  214        0.658   1.016   0.000   1.674
  215        0.658   1.017   0.000   1.675
  216        0.659   1.017   0.000   1.676
--------------------------------------------------
tot        271.831 575.586 216.4221063.840



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.071   3.255   3.346
    2        0.020   0.070   3.262   3.352
    3        0.020   0.071   3.256   3.346
    4        0.020   0.070   3.260   3.350
    5        0.020   0.071   3.254   3.345
    6        0.020   0.070   3.257   3.347
    7        0.020   0.070   3.265   3.355
    8        0.020   0.070   3.264   3.355
    9        0.020   0.070   3.264   3.354
   10        0.020   0.070   3.265   3.356
   11        0.020   0.070   3.265   3.355
   12        0.020   0.070   3.264   3.354
   13        0.020   0.070   3.259   3.350
   14        0.020   0.071   3.254   3.345
   15        0.020   0.070   3.258   3.348
   16        0.020   0.071   3.255   3.346
   17        0.020   0.070   3.262   3.352
   18        0.020   0.071   3.256   3.347
   19        0.020   0.071   3.255   3.346
   20        0.020   0.070   3.262   3.352
   21        0.020   0.071   3.256   3.347
   22        0.020   0.070   3.259   3.350
   23        0.020   0.071   3.254   3.345
   24        0.020   0.070   3.257   3.347
   25        0.020   0.070   3.265   3.355
   26        0.020   0.070   3.265   3.355
   27        0.020   0.070   3.264   3.355
   28        0.020   0.070   3.265   3.355
   29        0.020   0.070   3.265   3.355
   30        0.020   0.070   3.264   3.354
   31        0.020   0.070   3.260   3.350
   32        0.020   0.071   3.254   3.345
   33        0.020   0.070   3.257   3.348
   34        0.020   0.071   3.255   3.346
   35        0.020   0.070   3.262   3.352
   36        0.020   0.071   3.256   3.346
   37        0.006   0.116   0.000   0.122
   38        0.007   0.114   0.000   0.120
   39        0.006   0.115   0.000   0.122
   40        0.007   0.112   0.000   0.119
   41        0.008   0.034   0.000   0.043
   42        0.009   0.035   0.000   0.044
   43        0.011   0.125   0.000   0.136
   44        0.011   0.125   0.000   0.137
   45        0.006   0.116   0.000   0.122
   46        0.007   0.114   0.000   0.121
   47        0.006   0.115   0.000   0.122
   48        0.006   0.113   0.000   0.119
   49        0.008   0.035   0.000   0.043
   50        0.009   0.036   0.000   0.044
   51        0.011   0.125   0.000   0.136
   52        0.011   0.125   0.000   0.136
   53        0.006   0.116   0.000   0.122
   54        0.007   0.114   0.000   0.120
   55        0.006   0.116   0.000   0.122
   56        0.007   0.113   0.000   0.119
   57        0.009   0.035   0.000   0.044
   58        0.009   0.035   0.000   0.044
   59        0.011   0.125   0.000   0.136
   60        0.011   0.125   0.000   0.136
   61        0.006   0.113   0.000   0.120
   62        0.007   0.113   0.000   0.119
   63        0.006   0.114   0.000   0.120
   64        0.007   0.112   0.000   0.119
   65        0.008   0.032   0.000   0.041
   66        0.008   0.032   0.000   0.041
   67        0.012   0.125   0.000   0.136
   68        0.012   0.125   0.000   0.136
   69        0.006   0.113   0.000   0.120
   70        0.007   0.113   0.000   0.120
   71        0.006   0.113   0.000   0.119
   72        0.007   0.112   0.000   0.119
   73        0.008   0.032   0.000   0.041
   74        0.008   0.033   0.000   0.042
   75        0.012   0.124   0.000   0.136
   76        0.012   0.125   0.000   0.136
   77        0.006   0.113   0.000   0.119
   78        0.007   0.112   0.000   0.119
   79        0.006   0.113   0.000   0.120
   80        0.007   0.113   0.000   0.120
   81        0.008   0.033   0.000   0.042
   82        0.008   0.032   0.000   0.041
   83        0.012   0.125   0.000   0.136
   84        0.012   0.124   0.000   0.136
   85        0.006   0.116   0.000   0.122
   86        0.006   0.113   0.000   0.119
   87        0.006   0.116   0.000   0.122
   88        0.007   0.114   0.000   0.120
   89        0.009   0.035   0.000   0.044
   90        0.008   0.035   0.000   0.043
   91        0.011   0.125   0.000   0.136
   92        0.011   0.125   0.000   0.136
   93        0.006   0.115   0.000   0.121
   94        0.007   0.113   0.000   0.119
   95        0.006   0.116   0.000   0.122
   96        0.007   0.114   0.000   0.120
   97        0.009   0.035   0.000   0.044
   98        0.009   0.035   0.000   0.044
   99        0.011   0.125   0.000   0.136
  100        0.011   0.125   0.000   0.136
  101        0.006   0.115   0.000   0.122
  102        0.007   0.112   0.000   0.119
  103        0.006   0.116   0.000   0.122
  104        0.007   0.114   0.000   0.121
  105        0.009   0.036   0.000   0.044
  106        0.008   0.034   0.000   0.043
  107        0.011   0.125   0.000   0.137
  108        0.011   0.125   0.000   0.136
  109        0.006   0.116   0.000   0.122
  110        0.007   0.114   0.000   0.120
  111        0.006   0.115   0.000   0.121
  112        0.007   0.112   0.000   0.119
  113        0.008   0.034   0.000   0.043
  114        0.009   0.035   0.000   0.044
  115        0.011   0.125   0.000   0.136
  116        0.011   0.125   0.000   0.137
  117        0.006   0.116   0.000   0.122
  118        0.007   0.114   0.000   0.121
  119        0.006   0.115   0.000   0.122
  120        0.006   0.113   0.000   0.119
  121        0.008   0.035   0.000   0.043
  122        0.009   0.036   0.000   0.044
  123        0.011   0.125   0.000   0.136
  124        0.011   0.125   0.000   0.136
  125        0.006   0.116   0.000   0.122
  126        0.007   0.114   0.000   0.120
  127        0.006   0.116   0.000   0.122
  128        0.007   0.113   0.000   0.119
  129        0.009   0.035   0.000   0.044
  130        0.009   0.035   0.000   0.044
  131        0.011   0.125   0.000   0.136
  132        0.011   0.125   0.000   0.136
  133        0.006   0.113   0.000   0.120
  134        0.007   0.113   0.000   0.119
  135        0.006   0.114   0.000   0.120
  136        0.007   0.112   0.000   0.119
  137        0.008   0.032   0.000   0.041
  138        0.008   0.032   0.000   0.041
  139        0.012   0.125   0.000   0.136
  140        0.012   0.125   0.000   0.136
  141        0.006   0.114   0.000   0.120
  142        0.007   0.113   0.000   0.120
  143        0.006   0.113   0.000   0.119
  144        0.007   0.112   0.000   0.119
  145        0.008   0.032   0.000   0.041
  146        0.008   0.033   0.000   0.042
  147        0.012   0.124   0.000   0.136
  148        0.012   0.125   0.000   0.136
  149        0.006   0.113   0.000   0.119
  150        0.007   0.112   0.000   0.119
  151        0.006   0.113   0.000   0.120
  152        0.007   0.113   0.000   0.120
  153        0.008   0.033   0.000   0.042
  154        0.008   0.032   0.000   0.041
  155        0.012   0.125   0.000   0.136
  156        0.012   0.124   0.000   0.136
  157        0.006   0.116   0.000   0.122
  158        0.006   0.113   0.000   0.119
  159        0.006   0.116   0.000   0.122
  160        0.007   0.114   0.000   0.120
  161        0.009   0.035   0.000   0.044
  162        0.008   0.035   0.000   0.043
  163        0.011   0.125   0.000   0.136
  164        0.011   0.125   0.000   0.136
  165        0.006   0.115   0.000   0.121
  166        0.007   0.113   0.000   0.119
  167        0.006   0.116   0.000   0.122
  168        0.007   0.114   0.000   0.120
  169        0.009   0.035   0.000   0.044
  170        0.009   0.035   0.000   0.044
  171        0.011   0.125   0.000   0.136
  172        0.012   0.125   0.000   0.136
  173        0.006   0.115   0.000   0.122
  174        0.007   0.112   0.000   0.119
  175        0.006   0.116   0.000   0.122
  176        0.007   0.114   0.000   0.121
  177        0.009   0.036   0.000   0.044
  178        0.008   0.034   0.000   0.043
  179        0.011   0.125   0.000   0.137
  180        0.011   0.125   0.000   0.136
  181        0.011   0.026   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.026   0.000   0.036
  184        0.011   0.026   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.026   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.026   0.000   0.036
  202        0.011   0.026   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.026   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.306  17.380 117.345 137.032

    CHARGE:  cpu time      0.1118: real time      0.1125
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0251: real time      1.0258
    STRESS:  cpu time      7.6485: real time      7.6542
    FORCOR:  cpu time      1.1233: real time      1.1238
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3277.52273  3277.52273  3277.52273
  Ewald  -23070.38412-17901.74876-19540.58255    -0.64900    -0.00801  1025.47167
  Hartree  8232.10131 10531.55834 10005.05341    -0.28545    -0.04715   523.27128
  E(xc)   -6626.38180 -6630.77887 -6630.26800     0.00104    -0.00046     4.59365
  Local   -4164.26394-11570.85021 -9396.96899     0.89172     0.07377 -1632.36015
  n-local -2841.46995 -2787.13478 -2794.95688    -0.02112     0.00103   -10.48418
  augment  2446.57577  2420.44116  2419.27962     0.00557    -0.00576     7.20193
  Kinetic 22739.29800 22662.60588 22660.90300     0.01338    -0.01660    83.89438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.00200     1.61549    -0.01766    -0.04386    -0.00317     1.58858
  in kB      -4.20435     0.97002    -0.01061    -0.02633    -0.00190     0.95386
  external pressure =       -1.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2668.30
      direct lattice vectors                 reciprocal lattice vectors
    11.472819581  0.000056285  0.354084503     0.087238317 -0.000000393 -0.002455550
     0.000073683 15.956356918  0.000062211    -0.000000300  0.062670947 -0.000000247
     0.410628429  0.000059463 14.588397247    -0.002117418 -0.000000258  0.068607226

  length of vectors
    11.478282318 15.956356919 14.594175206     0.087272869  0.062670947  0.068639893


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.173E+02 0.304E+02 0.123E+02   0.158E+02 -.300E+02 -.123E+02   0.170E+01 -.253E+00 -.832E-01   0.687E-02 -.148E-01 0.582E-02
   -.182E+02 -.292E+02 0.125E+02   0.167E+02 0.287E+02 -.124E+02   0.174E+01 0.279E+00 -.111E+00   0.583E-02 0.102E-01 -.361E-02
   -.170E+02 0.307E+02 0.125E+02   0.154E+02 -.304E+02 -.124E+02   0.167E+01 -.248E+00 -.770E-01   0.440E-02 -.120E-01 -.153E-02
   -.188E+02 -.287E+02 0.129E+02   0.173E+02 0.282E+02 -.128E+02   0.175E+01 0.281E+00 -.112E+00   0.538E-02 0.102E-01 -.143E-02
   -.170E+02 0.308E+02 0.117E+02   0.155E+02 -.305E+02 -.117E+02   0.170E+01 -.252E+00 -.885E-01   0.692E-02 -.140E-01 -.450E-02
   -.180E+02 -.293E+02 0.125E+02   0.165E+02 0.288E+02 -.124E+02   0.171E+01 0.267E+00 -.931E-01   0.931E-03 0.510E-02 -.116E-02
   -.169E+02 0.341E+02 0.123E+02   0.154E+02 -.337E+02 -.123E+02   0.166E+01 -.256E+00 -.603E-01   0.322E-02 -.112E-01 -.384E-02
   -.164E+02 -.340E+02 0.122E+02   0.150E+02 0.336E+02 -.121E+02   0.165E+01 0.254E+00 -.524E-01   0.342E-02 0.739E-02 -.204E-02
   -.162E+02 0.338E+02 0.125E+02   0.147E+02 -.335E+02 -.124E+02   0.163E+01 -.251E+00 -.506E-01   0.254E-02 -.126E-01 0.241E-03
   -.169E+02 -.340E+02 0.124E+02   0.154E+02 0.336E+02 -.123E+02   0.166E+01 0.258E+00 -.609E-01   0.384E-02 0.113E-01 -.318E-02
   -.164E+02 0.341E+02 0.122E+02   0.149E+02 -.337E+02 -.122E+02   0.165E+01 -.253E+00 -.529E-01   0.354E-02 -.797E-02 -.184E-02
   -.162E+02 -.338E+02 0.124E+02   0.148E+02 0.334E+02 -.123E+02   0.163E+01 0.253E+00 -.514E-01   0.227E-02 0.130E-01 -.365E-04
   -.188E+02 0.287E+02 0.129E+02   0.172E+02 -.282E+02 -.127E+02   0.174E+01 -.280E+00 -.111E+00   0.521E-02 -.977E-02 -.104E-02
   -.170E+02 -.310E+02 0.118E+02   0.155E+02 0.306E+02 -.117E+02   0.170E+01 0.253E+00 -.866E-01   0.657E-02 0.140E-01 -.398E-02
   -.180E+02 0.293E+02 0.126E+02   0.165E+02 -.288E+02 -.125E+02   0.171E+01 -.266E+00 -.901E-01   0.849E-03 -.524E-02 -.145E-02
   -.173E+02 -.306E+02 0.123E+02   0.157E+02 0.302E+02 -.123E+02   0.170E+01 0.252E+00 -.823E-01   0.715E-02 0.143E-01 0.555E-02
   -.182E+02 0.292E+02 0.126E+02   0.166E+02 -.287E+02 -.125E+02   0.174E+01 -.277E+00 -.110E+00   0.582E-02 -.106E-01 -.354E-02
   -.169E+02 -.308E+02 0.123E+02   0.154E+02 0.305E+02 -.123E+02   0.167E+01 0.247E+00 -.762E-01   0.467E-02 0.119E-01 -.206E-02
   -.173E+02 0.304E+02 0.123E+02   0.158E+02 -.300E+02 -.123E+02   0.170E+01 -.253E+00 -.829E-01   0.684E-02 -.146E-01 0.595E-02
   -.183E+02 -.292E+02 0.126E+02   0.167E+02 0.288E+02 -.124E+02   0.175E+01 0.280E+00 -.112E+00   0.585E-02 0.995E-02 -.338E-02
   -.169E+02 0.307E+02 0.125E+02   0.154E+02 -.304E+02 -.124E+02   0.167E+01 -.249E+00 -.766E-01   0.452E-02 -.117E-01 -.183E-02
   -.188E+02 -.287E+02 0.129E+02   0.173E+02 0.282E+02 -.128E+02   0.175E+01 0.281E+00 -.112E+00   0.532E-02 0.995E-02 -.134E-02
   -.171E+02 0.308E+02 0.117E+02   0.155E+02 -.305E+02 -.117E+02   0.170E+01 -.252E+00 -.887E-01   0.675E-02 -.141E-01 -.464E-02
   -.180E+02 -.293E+02 0.125E+02   0.165E+02 0.288E+02 -.124E+02   0.171E+01 0.266E+00 -.925E-01   0.629E-03 0.495E-02 -.128E-02
   -.169E+02 0.341E+02 0.123E+02   0.154E+02 -.337E+02 -.122E+02   0.166E+01 -.256E+00 -.594E-01   0.310E-02 -.111E-01 -.392E-02
   -.164E+02 -.340E+02 0.122E+02   0.149E+02 0.337E+02 -.121E+02   0.165E+01 0.255E+00 -.528E-01   0.304E-02 0.732E-02 -.195E-02
   -.162E+02 0.339E+02 0.125E+02   0.147E+02 -.335E+02 -.125E+02   0.163E+01 -.252E+00 -.507E-01   0.237E-02 -.128E-01 0.486E-03
   -.169E+02 -.340E+02 0.124E+02   0.155E+02 0.336E+02 -.123E+02   0.166E+01 0.258E+00 -.608E-01   0.338E-02 0.109E-01 -.319E-02
   -.164E+02 0.341E+02 0.122E+02   0.149E+02 -.337E+02 -.121E+02   0.165E+01 -.253E+00 -.526E-01   0.283E-02 -.791E-02 -.188E-02
   -.162E+02 -.338E+02 0.124E+02   0.148E+02 0.334E+02 -.123E+02   0.163E+01 0.252E+00 -.505E-01   0.218E-02 0.128E-01 0.107E-03
   -.188E+02 0.288E+02 0.128E+02   0.173E+02 -.283E+02 -.127E+02   0.174E+01 -.281E+00 -.111E+00   0.507E-02 -.973E-02 -.119E-02
   -.170E+02 -.310E+02 0.117E+02   0.155E+02 0.306E+02 -.116E+02   0.170E+01 0.252E+00 -.859E-01   0.683E-02 0.140E-01 -.434E-02
   -.180E+02 0.293E+02 0.126E+02   0.165E+02 -.289E+02 -.125E+02   0.171E+01 -.267E+00 -.905E-01   0.914E-03 -.477E-02 -.139E-02
   -.173E+02 -.306E+02 0.124E+02   0.158E+02 0.302E+02 -.123E+02   0.170E+01 0.253E+00 -.829E-01   0.696E-02 0.146E-01 0.579E-02
   -.182E+02 0.292E+02 0.126E+02   0.166E+02 -.287E+02 -.125E+02   0.174E+01 -.278E+00 -.110E+00   0.604E-02 -.104E-01 -.363E-02
   -.169E+02 -.309E+02 0.124E+02   0.154E+02 0.305E+02 -.123E+02   0.167E+01 0.248E+00 -.761E-01   0.445E-02 0.120E-01 -.191E-02
   -.801E+02 0.173E+02 -.980E+02   0.106E+03 -.267E+02 0.107E+03   -.264E+02 0.928E+01 -.915E+01   0.339E-02 -.862E-02 -.168E-01
   0.848E+02 0.924E+02 0.656E+02   -.110E+03 -.961E+02 -.818E+02   0.256E+02 0.367E+01 0.161E+02   -.265E-02 0.158E-01 0.635E-02
   -.791E+02 -.175E+02 -.975E+02   0.105E+03 0.270E+02 0.107E+03   -.262E+02 -.942E+01 -.929E+01   0.104E-02 -.160E-03 -.255E-02
   0.847E+02 -.925E+02 0.655E+02   -.110E+03 0.962E+02 -.816E+02   0.255E+02 -.362E+01 0.162E+02   -.314E-02 -.209E-01 0.281E-02
   -.105E+03 0.144E+01 0.616E+02   0.119E+03 0.153E+02 -.774E+02   -.137E+02 -.168E+02 0.158E+02   -.141E-01 0.156E-01 0.431E-02
   -.106E+03 -.324E+01 0.625E+02   0.120E+03 -.133E+02 -.783E+02   -.137E+02 0.167E+02 0.159E+02   -.160E-01 -.191E-01 0.641E-02
   0.112E+03 -.534E+02 -.381E+02   -.126E+03 0.566E+02 0.623E+02   0.136E+02 -.318E+01 -.242E+02   0.177E-01 -.116E-01 0.153E-01
   0.112E+03 0.526E+02 -.392E+02   -.125E+03 -.556E+02 0.635E+02   0.134E+02 0.307E+01 -.243E+02   0.137E-01 0.811E-02 0.890E-02
   -.796E+02 0.176E+02 -.975E+02   0.106E+03 -.271E+02 0.107E+03   -.263E+02 0.940E+01 -.920E+01   0.376E-02 -.798E-02 -.173E-01
   0.845E+02 0.923E+02 0.659E+02   -.110E+03 -.960E+02 -.820E+02   0.255E+02 0.362E+01 0.161E+02   -.254E-02 0.166E-01 0.146E-02
   -.789E+02 -.174E+02 -.971E+02   0.105E+03 0.269E+02 0.106E+03   -.262E+02 -.940E+01 -.924E+01   0.278E-02 0.327E-02 -.180E-01
   0.846E+02 -.926E+02 0.656E+02   -.110E+03 0.964E+02 -.816E+02   0.256E+02 -.368E+01 0.160E+02   -.426E-02 -.199E-01 0.342E-03
   -.105E+03 0.151E+01 0.620E+02   0.119E+03 0.152E+02 -.777E+02   -.136E+02 -.168E+02 0.158E+02   -.137E-01 0.142E-01 0.473E-02
   -.106E+03 -.346E+01 0.626E+02   0.120E+03 -.131E+02 -.784E+02   -.138E+02 0.167E+02 0.159E+02   -.133E-01 -.203E-01 0.294E-02
   0.112E+03 -.533E+02 -.383E+02   -.126E+03 0.565E+02 0.625E+02   0.136E+02 -.317E+01 -.242E+02   0.141E-01 -.130E-01 0.840E-02
   0.112E+03 0.528E+02 -.385E+02   -.125E+03 -.558E+02 0.627E+02   0.135E+02 0.303E+01 -.242E+02   0.148E-01 0.832E-02 0.946E-02
   -.795E+02 0.174E+02 -.980E+02   0.106E+03 -.268E+02 0.107E+03   -.263E+02 0.936E+01 -.917E+01   0.628E-02 -.743E-02 -.152E-01
   0.848E+02 0.927E+02 0.653E+02   -.110E+03 -.964E+02 -.815E+02   0.255E+02 0.367E+01 0.162E+02   -.536E-03 0.107E-01 0.103E-02
   -.796E+02 -.174E+02 -.975E+02   0.106E+03 0.268E+02 0.107E+03   -.262E+02 -.940E+01 -.922E+01   0.114E-02 -.427E-04 -.184E-01
   0.841E+02 -.928E+02 0.655E+02   -.110E+03 0.965E+02 -.816E+02   0.255E+02 -.362E+01 0.161E+02   -.570E-02 -.105E-01 -.379E-03
   -.106E+03 0.194E+01 0.617E+02   0.120E+03 0.148E+02 -.774E+02   -.137E+02 -.168E+02 0.157E+02   -.558E-02 0.510E-02 0.810E-03
   -.106E+03 -.382E+01 0.623E+02   0.119E+03 -.127E+02 -.782E+02   -.137E+02 0.167E+02 0.160E+02   -.115E-01 -.166E-01 0.176E-02
   0.112E+03 -.536E+02 -.387E+02   -.126E+03 0.568E+02 0.629E+02   0.136E+02 -.323E+01 -.243E+02   0.127E-01 -.104E-01 0.590E-02
   0.112E+03 0.527E+02 -.387E+02   -.126E+03 -.558E+02 0.629E+02   0.135E+02 0.308E+01 -.242E+02   0.473E-02 0.189E-02 0.232E-02
   -.802E+02 0.191E+02 -.979E+02   0.107E+03 -.280E+02 0.107E+03   -.264E+02 0.887E+01 -.917E+01   0.264E-02 -.355E-02 -.165E-01
   0.841E+02 0.898E+02 0.655E+02   -.109E+03 -.931E+02 -.817E+02   0.253E+02 0.327E+01 0.162E+02   -.286E-02 0.145E-01 0.233E-02
   -.801E+02 -.188E+02 -.980E+02   0.106E+03 0.278E+02 0.107E+03   -.264E+02 -.889E+01 -.920E+01   0.215E-02 0.362E-02 -.125E-01
   0.841E+02 -.894E+02 0.654E+02   -.109E+03 0.927E+02 -.816E+02   0.252E+02 -.322E+01 0.162E+02   -.230E-02 -.760E-02 -.452E-03
   -.107E+03 -.106E+01 0.623E+02   0.121E+03 0.177E+02 -.781E+02   -.139E+02 -.168E+02 0.159E+02   -.676E-02 0.725E-02 0.164E-02
   -.107E+03 0.129E+01 0.624E+02   0.120E+03 -.180E+02 -.782E+02   -.139E+02 0.168E+02 0.159E+02   -.125E-01 -.136E-01 0.254E-02
   0.112E+03 -.499E+02 -.384E+02   -.125E+03 0.532E+02 0.627E+02   0.133E+02 -.329E+01 -.243E+02   0.130E-01 -.644E-02 0.908E-02
   0.112E+03 0.500E+02 -.386E+02   -.125E+03 -.533E+02 0.629E+02   0.133E+02 0.332E+01 -.243E+02   0.547E-02 0.280E-02 0.479E-02
   -.801E+02 0.188E+02 -.980E+02   0.106E+03 -.278E+02 0.107E+03   -.264E+02 0.888E+01 -.920E+01   0.214E-02 -.312E-02 -.102E-01
   0.841E+02 0.898E+02 0.658E+02   -.109E+03 -.930E+02 -.820E+02   0.253E+02 0.320E+01 0.162E+02   -.387E-02 0.984E-02 0.111E-02
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   0.600E+01 0.193E+02 -.116E+01   -.578E+01 -.181E+02 0.217E+01   -.148E+00 -.122E+01 -.104E+01   -.933E-03 0.120E-02 0.119E-02
   0.654E+01 -.200E+02 -.136E+01   -.621E+01 0.186E+02 0.232E+01   -.300E+00 0.137E+01 -.954E+00   -.185E-03 -.376E-02 -.229E-02
   0.605E+01 0.196E+02 -.858E+00   -.582E+01 -.183E+02 0.186E+01   -.180E+00 -.131E+01 -.102E+01   0.280E-03 0.257E-02 -.159E-02
   0.653E+01 -.198E+02 -.108E+01   -.618E+01 0.185E+02 0.209E+01   -.339E+00 0.134E+01 -.103E+01   0.679E-03 -.203E-02 -.395E-03
   0.628E+01 0.195E+02 -.148E+01   -.603E+01 -.182E+02 0.245E+01   -.230E+00 -.126E+01 -.985E+00   -.960E-03 -.105E-03 -.195E-02
   0.692E+01 -.174E+02 -.165E+01   -.662E+01 0.160E+02 0.266E+01   -.264E+00 0.137E+01 -.104E+01   -.302E-03 -.107E-02 -.120E-02
   0.680E+01 0.174E+02 -.175E+01   -.652E+01 -.161E+02 0.273E+01   -.228E+00 -.133E+01 -.991E+00   -.144E-02 0.943E-03 -.296E-03
   0.681E+01 -.174E+02 -.170E+01   -.652E+01 0.161E+02 0.270E+01   -.231E+00 0.133E+01 -.100E+01   -.134E-02 -.686E-03 0.602E-04
   0.690E+01 0.175E+02 -.129E+01   -.660E+01 -.161E+02 0.229E+01   -.212E+00 -.133E+01 -.103E+01   -.814E-03 -.331E-04 -.518E-04
   0.695E+01 -.175E+02 -.132E+01   -.665E+01 0.161E+02 0.233E+01   -.225E+00 0.135E+01 -.102E+01   -.680E-03 -.322E-03 -.267E-03
   0.692E+01 0.175E+02 -.163E+01   -.662E+01 -.161E+02 0.264E+01   -.266E+00 -.139E+01 -.104E+01   -.187E-03 0.120E-02 -.109E-02
   0.625E+01 -.194E+02 -.146E+01   -.601E+01 0.181E+02 0.244E+01   -.214E+00 0.124E+01 -.995E+00   -.107E-02 0.412E-03 -.178E-02
   0.654E+01 0.199E+02 -.135E+01   -.621E+01 -.186E+02 0.232E+01   -.297E+00 -.136E+01 -.958E+00   -.297E-03 0.376E-02 -.208E-02
   0.602E+01 -.193E+02 -.122E+01   -.581E+01 0.180E+02 0.223E+01   -.150E+00 0.122E+01 -.102E+01   -.906E-03 -.126E-02 0.918E-03
   0.652E+01 0.198E+02 -.107E+01   -.618E+01 -.184E+02 0.207E+01   -.332E+00 -.135E+01 -.103E+01   0.652E-03 0.223E-02 -.592E-03
   0.609E+01 -.197E+02 -.929E+00   -.586E+01 0.183E+02 0.193E+01   -.183E+00 0.133E+01 -.102E+01   0.246E-03 -.267E-02 -.149E-02
   0.664E+01 0.201E+02 -.139E+01   -.631E+01 -.187E+02 0.236E+01   -.330E+00 -.144E+01 -.992E+00   0.606E-03 0.467E-02 -.127E-02
   0.662E+01 -.201E+02 -.139E+01   -.628E+01 0.187E+02 0.236E+01   -.334E+00 0.143E+01 -.998E+00   0.880E-03 -.498E-02 -.125E-02
   0.597E+01 0.193E+02 -.119E+01   -.576E+01 -.180E+02 0.220E+01   -.142E+00 -.122E+01 -.103E+01   -.871E-03 0.119E-02 0.116E-02
   0.655E+01 -.200E+02 -.136E+01   -.622E+01 0.186E+02 0.232E+01   -.303E+00 0.136E+01 -.945E+00   -.393E-03 -.369E-02 -.237E-02
   0.604E+01 0.196E+02 -.879E+00   -.581E+01 -.183E+02 0.188E+01   -.176E+00 -.132E+01 -.101E+01   0.442E-03 0.274E-02 -.177E-02
   0.652E+01 -.198E+02 -.104E+01   -.617E+01 0.185E+02 0.206E+01   -.335E+00 0.134E+01 -.104E+01   0.576E-03 -.195E-02 -.262E-03
   0.626E+01 0.195E+02 -.148E+01   -.602E+01 -.182E+02 0.245E+01   -.224E+00 -.126E+01 -.985E+00   -.106E-02 -.379E-03 -.182E-02
   0.692E+01 -.174E+02 -.161E+01   -.661E+01 0.160E+02 0.262E+01   -.263E+00 0.136E+01 -.105E+01   -.259E-03 -.807E-03 -.952E-03
   0.682E+01 0.174E+02 -.171E+01   -.653E+01 -.161E+02 0.271E+01   -.233E+00 -.133E+01 -.101E+01   -.127E-02 0.808E-03 -.453E-04
   0.681E+01 -.175E+02 -.171E+01   -.652E+01 0.161E+02 0.271E+01   -.233E+00 0.135E+01 -.100E+01   -.135E-02 -.102E-02 -.162E-03
   0.690E+01 0.175E+02 -.131E+01   -.661E+01 -.161E+02 0.231E+01   -.210E+00 -.134E+01 -.102E+01   -.933E-03 0.137E-03 -.321E-03
   0.694E+01 -.175E+02 -.132E+01   -.665E+01 0.161E+02 0.232E+01   -.222E+00 0.135E+01 -.103E+01   -.912E-03 -.316E-03 -.243E-03
   0.691E+01 0.175E+02 -.164E+01   -.661E+01 -.161E+02 0.264E+01   -.260E+00 -.139E+01 -.105E+01   -.207E-03 0.113E-02 -.104E-02
   0.627E+01 -.194E+02 -.149E+01   -.602E+01 0.181E+02 0.246E+01   -.221E+00 0.126E+01 -.984E+00   -.122E-02 0.186E-03 -.195E-02
   0.654E+01 0.199E+02 -.137E+01   -.621E+01 -.186E+02 0.233E+01   -.295E+00 -.136E+01 -.955E+00   -.368E-03 0.392E-02 -.218E-02
   0.600E+01 -.192E+02 -.121E+01   -.579E+01 0.180E+02 0.222E+01   -.145E+00 0.121E+01 -.103E+01   -.808E-03 -.101E-02 0.126E-02
   0.652E+01 0.198E+02 -.105E+01   -.618E+01 -.184E+02 0.206E+01   -.334E+00 -.134E+01 -.103E+01   0.669E-03 0.188E-02 -.316E-03
   0.609E+01 -.197E+02 -.921E+00   -.586E+01 0.183E+02 0.192E+01   -.186E+00 0.133E+01 -.102E+01   0.461E-03 -.271E-02 -.161E-02
   0.664E+01 0.201E+02 -.139E+01   -.631E+01 -.187E+02 0.236E+01   -.330E+00 -.145E+01 -.994E+00   0.697E-03 0.506E-02 -.140E-02
 -----------------------------------------------------------------------------------------------
   -.853E+01 0.504E-02 0.902E+02   0.627E-12 -.183E-11 0.870E-12   0.900E+01 -.243E-02 -.925E+02   0.154E+00 -.299E-03 -.114E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55513      3.53238      2.21051         0.100639      0.157825     -0.040170
      4.49673      1.78704      4.72821         0.081021     -0.218689     -0.018525
      1.68977      3.53093      7.07463         0.078954      0.124598     -0.038051
      4.63199      1.78688      9.59178         0.090230     -0.229391     -0.019810
      1.82926      3.53195     11.93412         0.093781      0.135509     -0.025689
      4.76809      1.78764     14.45615         0.078706     -0.203934     -0.018404
      1.56105      8.85769      2.20897         0.102188      0.166538      0.005800
      4.49816      7.09853      4.73144         0.083471     -0.151248     -0.022560
      1.69750      8.85744      7.07420         0.077302      0.162859     -0.020521
      4.63472      7.09897      9.59185         0.098418     -0.170681      0.001605
      1.83520      8.85782     11.93716         0.082576      0.154658     -0.026402
      4.77111      7.09896     14.45688         0.076139     -0.159632     -0.020108
      1.55845     14.16965      2.20923         0.091823      0.224699     -0.018013
      4.49189     12.42442      4.72856         0.094412     -0.131691     -0.026225
      1.69439     14.16881      7.07363         0.081586      0.207298     -0.017738
      4.62875     12.42400      9.59332         0.096297     -0.154839     -0.040696
      1.83382     14.16944     11.93419         0.081305      0.222853     -0.022675
      4.76330     12.42553     14.45716         0.079047     -0.128912     -0.036036
      7.29148      3.53238      2.38755         0.100794      0.158352     -0.040038
     10.23320      1.78696      4.90529         0.080220     -0.216131     -0.020137
      7.42623      3.53100      7.25169         0.077796      0.124250     -0.038151
     10.36845      1.78689      9.76883         0.088869     -0.225504     -0.020511
      7.56564      3.53196     12.11105         0.094360      0.136731     -0.023217
     10.50442      1.78768     14.63316         0.080218     -0.204366     -0.017378
      7.29744      8.85774      2.38598         0.101487      0.164286      0.007684
     10.23462      7.09854      4.90848         0.080531     -0.148587     -0.023853
      7.43391      8.85748      7.25130         0.075739      0.160284     -0.024336
     10.37112      7.09886      9.76895         0.099529     -0.166686      0.000936
      7.57155      8.85785     12.11417         0.084563      0.156700     -0.025764
     10.50744      7.09899     14.63397         0.076923     -0.160482     -0.019098
      7.29485     14.16967      2.38629         0.090616      0.223324     -0.019468
     10.22829     12.42437      4.90551         0.094651     -0.130527     -0.022296
      7.43082     14.16888      7.25066         0.080001      0.204752     -0.016563
     10.36518     12.42412      9.77038         0.097800     -0.159404     -0.042880
      7.57027     14.16951     12.11122         0.080202      0.223105     -0.022966
     10.49973     12.42548     14.63424         0.077269     -0.124850     -0.037101
      1.46656      3.74787      3.97831        -0.081594     -0.072836      0.005293
      1.59609      1.80124      1.78740        -0.000046     -0.030949      0.021291
      4.26179      1.57782      1.63662        -0.136070      0.059572     -0.010738
      4.54039      3.51700      4.30503         0.014444      0.079199      0.018289
     11.45338      0.58673      4.49608        -0.090959     -0.060972      0.065425
      2.77598      4.72567      1.79746        -0.062828      0.124073      0.068551
      0.10541      4.18476      1.37296         0.040411      0.004678     -0.020461
      3.04048      1.13814      3.89323         0.070352      0.007596      0.015515
      1.60014      3.74336      8.84267        -0.096765     -0.065413      0.003471
      1.73326      1.79977      6.64841         0.002113     -0.027398      0.022968
      4.39888      1.57548      6.49774        -0.122794      0.064677     -0.033283
      4.67259      3.51721      9.17214         0.016128      0.084039      0.010946
     11.58823      0.58591      9.35839        -0.096457     -0.052505      0.065414
      2.91011      4.72353      6.66297        -0.046870      0.142424      0.061397
      0.23993      4.18339      6.23642         0.047321      0.000446     -0.000486
      3.17766      1.13947      8.75472         0.062804      0.005741      0.002956
      1.74035      3.74647     13.70225        -0.118392     -0.050459      0.014004
      1.87240      1.80076     11.51015         0.009324     -0.035040      0.029090
      4.53706      1.57597     11.36142        -0.101810      0.074177     -0.033500
      4.81196      3.51670     14.03192         0.051571      0.119628      0.025862
     11.72519      0.58970     14.22435        -0.069507     -0.117220      0.066478
      3.04866      4.72488     11.52046        -0.043023      0.154247      0.075414
      0.37779      4.18481     11.10032         0.030559      0.005658     -0.025274
      3.31446      1.13858     13.61860         0.060024      0.004034     -0.003590
      1.47253      9.08333      3.97711        -0.116716     -0.093989     -0.025382
      1.61162      7.12665      1.78524        -0.009076     -0.056178      0.019461
      4.27109      6.87452      1.63541        -0.119739      0.091223     -0.001512
      4.54916      8.82931      4.30433         0.004295      0.057465      0.029939
     11.46078      5.90891      4.49430        -0.072855     -0.132291      0.082175
      2.78638     10.04958      1.79529        -0.083603      0.107259      0.078560
      0.10721      9.51285      1.37538         0.045597      0.000643     -0.019034
      3.04429      6.44312      3.89580         0.058071      0.004053     -0.020434
      1.60808      9.08209      8.84102        -0.118219     -0.092589     -0.001578
      1.74694      7.12700      6.64888        -0.009770     -0.070780      0.016558
      4.40668      6.87189      6.49816        -0.135262      0.085781     -0.000392
      4.68524      8.82998      9.16792        -0.013841      0.052562      0.017752
     11.59630      5.90672      9.35514        -0.083701     -0.106348      0.079897
      2.92407     10.04622      6.66017        -0.063839      0.140696      0.075047
      0.24586      9.51474      6.23665         0.055733     -0.008210      0.003737
      3.18059      6.44374      8.75812         0.050815      0.001941     -0.013622
      1.74382      9.08503     13.70371        -0.132530     -0.088839      0.000212
      1.88627      7.12701     11.51024         0.001640     -0.055402      0.029115
      4.54594      6.87360     11.36003        -0.113909      0.094735     -0.026967
      4.82041      8.82955     14.03162        -0.009598      0.068071      0.016731
     11.73396      5.91026     14.21972        -0.062131     -0.143016      0.076641
      3.06150     10.04746     11.52309        -0.075532      0.130091      0.081152
      0.38137      9.51355     11.10129         0.060599     -0.006125     -0.012291
      3.31943      6.44178     13.61934         0.055989      0.008116      0.007734
      1.46386     14.38040      3.97881        -0.110038     -0.070416     -0.030244
      1.59920     12.43922      1.78931         0.018496     -0.083204      0.010657
      4.26330     12.21248      1.63686        -0.100672      0.064192      0.003103
      4.53530     14.15576      4.30428         0.008512      0.030017      0.030691
     11.44790     11.23174      4.49201        -0.042346     -0.151218      0.073135
      2.77836     15.37059      1.79904        -0.095960      0.054586      0.064796
      0.10420     14.81676      1.37206         0.059979     -0.003332     -0.000513
      3.04065     11.77134      3.89464         0.030505     -0.005873     -0.025505
      1.59912     14.37888      8.84258        -0.135572     -0.060623     -0.013779
      1.73849     12.43962      6.64963         0.046766     -0.114502      0.021681
      4.40317     12.20961      6.49666        -0.115400      0.052438      0.011603
      4.66981     14.15525      9.17006         0.000587      0.028833      0.023107
     11.58596     11.23085      9.35715        -0.063020     -0.121030      0.067460
      2.91545     15.36693      6.66481        -0.073676      0.104650      0.063365
      0.24096     14.81802      6.23571         0.060983     -0.005004      0.001477
      3.17889     11.77161      8.75571         0.043084     -0.004013     -0.016750
      1.73615     14.38106     13.70360        -0.120532     -0.064725     -0.031781
      1.87772     12.43961     11.51072         0.011764     -0.079791      0.015077
      4.54016     12.20794     11.36110        -0.079715      0.074403      0.002903
      4.80704     14.15663     14.03077         0.000949      0.028112      0.024186
     11.71995     11.23308     14.22225        -0.045091     -0.150035      0.063479
      3.05428     15.36947     11.52508        -0.091099      0.068068      0.067173
      0.37773     14.81879     11.09914         0.069503     -0.007468      0.008540
      3.31341     11.77298     13.61909         0.047560     -0.000115      0.002606
      7.20287      3.74792      4.15539        -0.079029     -0.074031      0.002684
      7.33245      1.80119      1.96439         0.000662     -0.030258      0.021933
      9.99826      1.57787      1.81364        -0.138589      0.058441     -0.009636
     10.27676      3.51701      4.48206         0.015111      0.077876      0.018946
      5.71696      0.58685      4.31904        -0.090993     -0.066902      0.067944
      8.51238      4.72569      1.97446        -0.063797      0.122467      0.068959
      5.84181      4.18476      1.54981         0.041238      0.003905     -0.013706
      8.77687      1.13818      4.07041         0.070012      0.006881      0.009295
      7.33649      3.74339      9.01983        -0.095473     -0.066086      0.001130
      7.46975      1.79975      6.82546         0.000053     -0.024781      0.022488
     10.13529      1.57545      6.67476        -0.121758      0.064647     -0.032540
     10.40906      3.51730      9.34903         0.016550      0.082080      0.012100
      5.85178      0.58576      9.18132        -0.097736     -0.046366      0.064299
      8.64658      4.72363      6.84007        -0.046966      0.140848      0.061355
      5.97632      4.18341      6.41335         0.049328     -0.000631      0.006151
      8.91410      1.13954      8.93178         0.062719      0.005089      0.000748
      7.47682      3.74647     13.87929        -0.120004     -0.049891      0.012568
      7.60879      1.80073     11.68715         0.008026     -0.033867      0.028682
     10.27348      1.57611     11.53845        -0.102830      0.073535     -0.032629
     10.54829      3.51673     14.20904         0.053437      0.121327      0.026426
      5.98884      0.58968     14.04734        -0.069414     -0.117527      0.066327
      8.78504      4.72495     11.69742        -0.043327      0.153950      0.075894
      6.11416      4.18487     11.27743         0.030037      0.005901     -0.028483
      9.05089      1.13863     13.79559         0.059117      0.003968     -0.003136
      7.20897      9.08332      4.15420        -0.119044     -0.093100     -0.026639
      7.34797      7.12665      1.96226        -0.006813     -0.056252      0.020844
     10.00744      6.87451      1.81248        -0.119421      0.091373     -0.001531
     10.28561      8.82943      4.48134         0.003821      0.054601      0.030425
      5.72437      5.90886      4.31730        -0.074168     -0.129967      0.081843
      8.52280     10.04955      1.97229        -0.082889      0.109615      0.079252
      5.84362      9.51286      1.55233         0.045860      0.000126     -0.014699
      8.78062      6.44307      4.07275         0.060554      0.005445     -0.012487
      7.34434      9.08217      9.01807        -0.113377     -0.094242     -0.002987
      7.48341      7.12688      6.82591        -0.011430     -0.066140      0.016863
     10.14307      6.87191      6.67519        -0.132267      0.086879     -0.001828
     10.42157      8.82990      9.34497        -0.009297      0.054566      0.019892
      5.85983      5.90663      9.17812        -0.084448     -0.103693      0.079116
      8.66048     10.04628      6.83722        -0.063888      0.138672      0.074932
      5.98223      9.51477      6.41355         0.057596     -0.009360      0.009599
      8.91709      6.44382      8.93517         0.049250      0.001120     -0.015812
      7.48013      9.08512     13.88075        -0.130912     -0.089725     -0.001444
      7.62271      7.12703     11.68723         0.000997     -0.054732      0.029151
     10.28240      6.87361     11.53705        -0.115672      0.093467     -0.024437
     10.55680      8.82949     14.20863        -0.006484      0.071490      0.017680
      5.99756      5.91018     14.04264        -0.062175     -0.142314      0.076407
      8.79794     10.04743     11.69998        -0.076410      0.135417      0.084392
      6.11778      9.51354     11.27825         0.060006     -0.005816     -0.012646
      9.05584      6.44180     13.79641         0.055373      0.007713      0.007618
      7.20010     14.38053      4.15589        -0.104442     -0.073222     -0.032146
      7.33560     12.43918      1.96633         0.018429     -0.081594      0.011018
      9.99969     12.21247      1.81383        -0.100438      0.064094      0.005295
     10.27177     14.15563      4.48128         0.009945      0.032954      0.030600
      5.71150     11.23160      4.31500        -0.044408     -0.145050      0.071908
      8.51475     15.37062      1.97610        -0.095446      0.052683      0.064144
      5.84059     14.81679      1.54908         0.060845     -0.003806      0.000843
      8.77707     11.77132      4.07172         0.029146     -0.006458     -0.028201
      7.33554     14.37887      9.01958        -0.136741     -0.059740     -0.012799
      7.47480     12.43971      6.82663         0.050308     -0.116850      0.023324
     10.13965     12.20963      6.67369        -0.118690      0.051033      0.012021
     10.40621     14.15526      9.34707         0.000689      0.030934      0.022770
      5.84949     11.23096      9.18008        -0.060815     -0.128135      0.068539
      8.65176     15.36687      6.84183        -0.071231      0.108582      0.063485
      5.97735     14.81805      6.41288         0.060043     -0.004571     -0.002357
      8.91533     11.77162      8.93279         0.042953     -0.003789     -0.016170
      7.47255     14.38109     13.88068        -0.119493     -0.065140     -0.033137
      7.61415     12.43960     11.68776         0.010196     -0.076978      0.014732
     10.27655     12.20795     11.53806        -0.077521      0.075725      0.003811
     10.54343     14.15665     14.20782         0.001076      0.026659      0.024688
      5.98359     11.23298     14.04525        -0.047753     -0.145916      0.063585
      8.79069     15.36961     11.70210        -0.091473      0.066175      0.067094
      6.11411     14.81883     11.27608         0.071599     -0.008387      0.013763
      9.04984     11.77301     13.79611         0.047707      0.000014      0.003364
     11.57633      4.36453      4.99543        -0.003259      0.069796     -0.056824
      2.89682      0.95550      2.29888         0.066629      0.006882     -0.062260
     11.71035      4.36406      9.85869         0.022262      0.046620     -0.025413
      3.03429      0.95462      7.15995         0.050541     -0.019152     -0.053419
     11.84985      4.36600     14.71994         0.001893      0.010780     -0.060298
      3.17332      0.95537     12.02363         0.017147     -0.004919     -0.047361
     11.57542      9.68968      4.99571         0.033811      0.038724     -0.078140
      2.90126      6.26753      2.30010         0.053265     -0.038603     -0.042583
     11.71114      9.68911      9.85993         0.052341      0.036044     -0.048556
      3.03548      6.26613      7.16295         0.079075     -0.020678     -0.060680
     11.84549      9.69034     14.72265         0.071788      0.027910     -0.061700
      3.17624      6.26703     12.02440         0.031598     -0.047267     -0.080207
     11.57245     15.00127      4.99499         0.025504     -0.008704     -0.052650
      2.90039     11.59221      2.29894         0.025452     -0.043154     -0.028961
     11.70680     15.00114      9.85857         0.067419     -0.007984     -0.053020
      3.03983     11.59050      7.16025         0.005950     -0.016584     -0.055847
     11.84430     15.00163     14.71970         0.048241      0.031809     -0.052353
      3.17694     11.59189     12.02409        -0.000598     -0.073573     -0.057205
      5.83994      4.36454      4.81844        -0.005535      0.070091     -0.060437
      8.63318      0.95546      2.47586         0.069152      0.010521     -0.057397
      5.97390      4.36404      9.68158         0.021937      0.045679     -0.019717
      8.77070      0.95466      7.33693         0.051226     -0.021998     -0.050238
      6.11340      4.36595     14.54293         0.005490      0.011089     -0.066921
      8.90969      0.95545     12.20065         0.019484     -0.004516     -0.048194
      5.83892      9.68975      4.81870         0.036502      0.032120     -0.082241
      8.63767      6.26748      2.47731         0.049834     -0.036717     -0.051140
      5.97473      9.68894      9.68279         0.051739      0.047599     -0.045038
      8.77198      6.26623      7.33994         0.077300     -0.023169     -0.057203
      6.10901      9.69027     14.54564         0.073863      0.030373     -0.063774
      8.91260      6.26709     12.20150         0.033875     -0.048005     -0.082421
      5.83609     15.00107      4.81792         0.020845      0.003926     -0.048250
      8.63680     11.59225      2.47596         0.024987     -0.045896     -0.027813
      5.97037     15.00121      9.68157         0.068026     -0.014121     -0.057234
      8.77621     11.59045      7.33740         0.006537     -0.010436     -0.060168
      6.10792     15.00159     14.54265         0.047312      0.032350     -0.052450
      8.91340     11.59212     12.20113        -0.002643     -0.085058     -0.059012
 -----------------------------------------------------------------------------------
    total drift:                                0.628491      0.002308     -2.408574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.65599038 eV

  energy  without entropy=    -2067.65599037  energy(sigma->0) =    -2067.65599038

 d Force = 0.1318723E-01[-0.670E-02, 0.331E-01]  d Energy = 0.1211987E-01 0.107E-02
 d Force =-0.1204435E+02[-0.123E+02,-0.118E+02]  d Ewald  =-0.2704686E+02 0.150E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8751: real time      2.8766


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1033
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23757.19 KBytes
  max/ min on nodes  :       5939.58       5939.16

    ORTHCH:  cpu time      0.8277: real time      0.8285
     LOOP+:  cpu time    118.0390: real time    118.2798


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1108: real time      1.1113
    SETDIJ:  cpu time      1.7437: real time      1.7446
     EDDAV:  cpu time     11.7704: real time     11.7778
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3524: real time      0.3524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.9798: real time     14.9885

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1676357E-01  (-0.3346545E+00)
 number of electron    1296.0000028 magnetization     144.0000004
 augmentation part      230.4207390 magnetization     101.7306781

 Broyden mixing:
  rms(total) = 0.74987E-01    rms(broyden)= 0.74833E-01
  rms(prec ) = 0.76465E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.88370880
  Ewald energy   TEWEN  =    -60493.01492090
  -Hartree energ DENC   =    -28779.27091855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.79792213
  PAW double counting   =    188751.07517050  -189625.77009013
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7876.67558553
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.67267913 eV

  energy without entropy =    -2067.67267912  energy(sigma->0) =    -2067.67267913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1398
    SETDIJ:  cpu time      1.7509: real time      1.7518
    EDDIAG:  cpu time      2.3175: real time      2.3191
  RMM-DIIS:  cpu time      8.4406: real time      8.4482
    ORTHCH:  cpu time      0.6328: real time      0.6329
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3436: real time      0.3443
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.6117: real time     14.6384

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.6232675E-02  (-0.6798578E-02)
 number of electron    1296.0000028 magnetization     144.0000004
 augmentation part      230.4547428 magnetization     101.7245066

 Broyden mixing:
  rms(total) = 0.56884E-01    rms(broyden)= 0.56860E-01
  rms(prec ) = 0.57805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5733
  0.5733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.88370880
  Ewald energy   TEWEN  =    -60493.01492090
  -Hartree energ DENC   =    -28783.02384649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.04018845
  PAW double counting   =    188807.31459648  -189681.98193209
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7873.19874061
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.67891181 eV

  energy without entropy =    -2067.67891180  energy(sigma->0) =    -2067.67891180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1222: real time      1.1361
    SETDIJ:  cpu time      1.7561: real time      1.7568
    EDDIAG:  cpu time      2.3458: real time      2.3472
  RMM-DIIS:  cpu time      8.6847: real time      8.6919
    ORTHCH:  cpu time      0.6349: real time      0.6349
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3398: real time      0.3406
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8859: real time     14.9099

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) :-0.2852599E-02  (-0.1451683E-02)
 number of electron    1296.0000028 magnetization     144.0000004
 augmentation part      230.3994611 magnetization     101.7283226

 Broyden mixing:
  rms(total) = 0.37679E-01    rms(broyden)= 0.37659E-01
  rms(prec ) = 0.38441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.7477  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.88370880
  Ewald energy   TEWEN  =    -60493.01492090
  -Hartree energ DENC   =    -28784.18837993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.99029431
  PAW double counting   =    188826.27467901  -189701.12732181
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7871.80185844
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.68176441 eV

  energy without entropy =    -2067.68176440  energy(sigma->0) =    -2067.68176440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1779: real time      1.1924
    SETDIJ:  cpu time      1.7506: real time      1.7514
    EDDIAG:  cpu time      2.2741: real time      2.2757
  RMM-DIIS:  cpu time      8.7531: real time      8.7613
    ORTHCH:  cpu time      0.6248: real time      0.6249
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3432: real time      0.3439
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9262: real time     14.9522

 eigenvalue-minimisations  :  3719
 total energy-change (2. order) :-0.2977562E-03  (-0.2434401E-03)
 number of electron    1296.0000028 magnetization     144.0000003
 augmentation part      230.4233788 magnetization     101.7220151

 Broyden mixing:
  rms(total) = 0.22366E-01    rms(broyden)= 0.22343E-01
  rms(prec ) = 0.23006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  1.0040  0.6681  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.88370880
  Ewald energy   TEWEN  =    -60493.01492090
  -Hartree energ DENC   =    -28784.47967879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.03908316
  PAW double counting   =    188836.83467668  -189711.61457922
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7871.63238645
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.68206216 eV

  energy without entropy =    -2067.68206215  energy(sigma->0) =    -2067.68206216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1240: real time      1.1378
    SETDIJ:  cpu time      1.7590: real time      1.7594
    EDDIAG:  cpu time      2.3307: real time      2.3329
  RMM-DIIS:  cpu time      8.0494: real time      8.0563
    ORTHCH:  cpu time      0.6430: real time      0.6431
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     13.9071: real time     13.9305

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.6656146E-04  (-0.7397499E-04)
 number of electron    1296.0000028 magnetization     144.0000003
 augmentation part      230.4233788 magnetization     101.7220151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3276.88370880
  Ewald energy   TEWEN  =    -60493.01492090
  -Hartree energ DENC   =    -28784.64008005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.00139819
  PAW double counting   =    188846.87513695  -189721.70352657
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7871.38587971
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.68212873 eV

  energy without entropy =    -2067.68212871  energy(sigma->0) =    -2067.68212872


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6323       2 -54.6309       3 -54.6314       4 -54.6339       5 -54.6283
       6 -54.6288       7 -54.6357       8 -54.6319       9 -54.6361      10 -54.6363
      11 -54.6323      12 -54.6363      13 -54.6334      14 -54.6286      15 -54.6296
      16 -54.6318      17 -54.6313      18 -54.6313      19 -54.6324      20 -54.6312
      21 -54.6314      22 -54.6337      23 -54.6281      24 -54.6287      25 -54.6354
      26 -54.6323      27 -54.6363      28 -54.6359      29 -54.6319      30 -54.6363
      31 -54.6338      32 -54.6284      33 -54.6295      34 -54.6324      35 -54.6314
      36 -54.6315      37 -76.9863      38 -76.8851      39 -76.9777      40 -76.8959
      41 -77.2410      42 -77.2537      43 -76.8106      44 -76.7958      45 -76.9863
      46 -76.8795      47 -76.9748      48 -76.8997      49 -77.2374      50 -77.2588
      51 -76.8134      52 -76.8006      53 -76.9808      54 -76.8798      55 -76.9776
      56 -76.8920      57 -77.2398      58 -77.2555      59 -76.8120      60 -76.7999
      61 -76.9859      62 -76.8924      63 -76.9924      64 -76.8858      65 -77.2625
      66 -77.2616      67 -76.8047      68 -76.7978      69 -76.9927      70 -76.8930
      71 -76.9894      72 -76.8933      73 -77.2609      74 -77.2639      75 -76.8016
      76 -76.8029      77 -76.9907      78 -76.8861      79 -76.9864      80 -76.8930
      81 -77.2641      82 -77.2622      83 -76.7973      84 -76.8022      85 -76.9775
      86 -76.8987      87 -76.9854      88 -76.8793      89 -77.2565      90 -77.2372
      91 -76.8009      92 -76.8125      93 -76.9781      94 -76.8926      95 -76.9814
      96 -76.8839      97 -77.2543      98 -77.2397      99 -76.8003     100 -76.8096
     101 -76.9759     102 -76.8967     103 -76.9858     104 -76.8797     105 -77.2597
     106 -77.2406     107 -76.7955     108 -76.8135     109 -76.9861     110 -76.8849
     111 -76.9777     112 -76.8959     113 -77.2403     114 -77.2536     115 -76.8107
     116 -76.7960     117 -76.9861     118 -76.8792     119 -76.9753     120 -76.8990
     121 -77.2371     122 -77.2587     123 -76.8131     124 -76.8006     125 -76.9800
     126 -76.8796     127 -76.9777     128 -76.8920     129 -77.2401     130 -77.2552
     131 -76.8121     132 -76.8005     133 -76.9853     134 -76.8917     135 -76.9926
     136 -76.8857     137 -77.2620     138 -77.2613     139 -76.8046     140 -76.7976
     141 -76.9935     142 -76.8926     143 -76.9902     144 -76.8924     145 -77.2612
     146 -77.2641     147 -76.8012     148 -76.8035     149 -76.9903     150 -76.8856
     151 -76.9864     152 -76.8931     153 -77.2641     154 -77.2613     155 -76.7975
     156 -76.8025     157 -76.9777     158 -76.8988     159 -76.9862     160 -76.8792
     161 -77.2562     162 -77.2377     163 -76.8012     164 -76.8128     165 -76.9779
     166 -76.8924     167 -76.9807     168 -76.8851     169 -77.2545     170 -77.2402
     171 -76.8004     172 -76.8098     173 -76.9758     174 -76.8967     175 -76.9868
     176 -76.8796     177 -77.2590     178 -77.2407     179 -76.7953     180 -76.8138
     181 -89.9023     182 -89.8881     183 -89.9033     184 -89.8930     185 -89.9132
     186 -89.8877     187 -89.8990     188 -89.8985     189 -89.8978     190 -89.9025
     191 -89.9037     192 -89.8986     193 -89.8874     194 -89.9038     195 -89.8884
     196 -89.9115     197 -89.8939     198 -89.9014     199 -89.9012     200 -89.8887
     201 -89.9032     202 -89.8932     203 -89.9124     204 -89.8875     205 -89.8984
     206 -89.8979     207 -89.8974     208 -89.9018     209 -89.9024     210 -89.8986
     211 -89.8874     212 -89.9043     213 -89.8876     214 -89.9121     215 -89.8938
     216 -89.9016



 E-fermi :   1.1794     XC(G=0): -10.3418     alpha+bet : -9.3667

 Fermi energy:         1.1793662231

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6438      1.00000
      2     -19.5025      1.00000
      3     -19.4903      1.00000
      4     -19.4713      1.00000
      5     -19.4682      1.00000
      6     -19.3976      1.00000
      7     -19.3974      1.00000
      8     -19.3558      1.00000
      9     -19.3516      1.00000
     10     -19.3435      1.00000
     11     -19.3418      1.00000
     12     -19.3390      1.00000
     13     -19.3388      1.00000
     14     -19.3278      1.00000
     15     -19.3277      1.00000
     16     -19.3181      1.00000
     17     -19.3180      1.00000
     18     -19.2792      1.00000
     19     -19.2790      1.00000
     20     -19.2617      1.00000
     21     -19.2613      1.00000
     22     -19.2513      1.00000
     23     -19.2511      1.00000
     24     -19.2201      1.00000
     25     -19.2198      1.00000
     26     -19.2114      1.00000
     27     -19.2112      1.00000
     28     -19.1903      1.00000
     29     -19.1894      1.00000
     30     -19.1840      1.00000
     31     -19.1826      1.00000
     32     -19.1755      1.00000
     33     -19.1708      1.00000
     34     -19.1664      1.00000
     35     -19.1641      1.00000
     36     -19.1219      1.00000
     37     -18.3294      1.00000
     38     -18.3219      1.00000
     39     -18.3122      1.00000
     40     -18.3096      1.00000
     41     -18.3043      1.00000
     42     -18.3036      1.00000
     43     -18.2507      1.00000
     44     -18.2414      1.00000
     45     -18.2411      1.00000
     46     -18.2347      1.00000
     47     -18.2345      1.00000
     48     -18.2315      1.00000
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    896      12.3337      0.00000
 Fermi energy:         1.1793662231

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4279      1.00000
      2     -19.2841      1.00000
      3     -19.2710      1.00000
      4     -19.2536      1.00000
      5     -19.2504      1.00000
      6     -19.1756      1.00000
      7     -19.1754      1.00000
      8     -19.1349      1.00000
      9     -19.1307      1.00000
     10     -19.1217      1.00000
     11     -19.1203      1.00000
     12     -19.1201      1.00000
     13     -19.1197      1.00000
     14     -19.1003      1.00000
     15     -19.1002      1.00000
     16     -19.0895      1.00000
     17     -19.0893      1.00000
     18     -19.0570      1.00000
     19     -19.0568      1.00000
     20     -19.0374      1.00000
     21     -19.0371      1.00000
     22     -19.0260      1.00000
     23     -19.0259      1.00000
     24     -18.9923      1.00000
     25     -18.9920      1.00000
     26     -18.9823      1.00000
     27     -18.9822      1.00000
     28     -18.9640      1.00000
     29     -18.9618      1.00000
     30     -18.9414      1.00000
     31     -18.9404      1.00000
     32     -18.9380      1.00000
     33     -18.9335      1.00000
     34     -18.9300      1.00000
     35     -18.9274      1.00000
     36     -18.8868      1.00000
     37     -18.1838      1.00000
     38     -18.1763      1.00000
     39     -18.1365      1.00000
     40     -18.1346      1.00000
     41     -18.1295      1.00000
     42     -18.1288      1.00000
     43     -18.0627      1.00000
     44     -18.0542      1.00000
     45     -18.0539      1.00000
     46     -18.0457      1.00000
     47     -18.0455      1.00000
     48     -18.0308      1.00000
     49     -18.0306      1.00000
     50     -18.0286      1.00000
     51     -18.0285      1.00000
     52     -18.0219      1.00000
     53     -18.0219      1.00000
     54     -18.0189      1.00000
     55     -18.0188      1.00000
     56     -17.9866      1.00000
     57     -17.9865      1.00000
     58     -17.9402      1.00000
     59     -17.9392      1.00000
     60     -17.9354      1.00000
     61     -17.9338      1.00000
     62     -17.9269      1.00000
     63     -17.9268      1.00000
     64     -17.9139      1.00000
     65     -17.9137      1.00000
     66     -17.9007      1.00000
     67     -17.9007      1.00000
     68     -17.8495      1.00000
     69     -17.8492      1.00000
     70     -17.8415      1.00000
     71     -17.8379      1.00000
     72     -17.8171      1.00000
     73     -17.7913      1.00000
     74     -17.7911      1.00000
     75     -17.7236      1.00000
     76     -17.7235      1.00000
     77     -17.7221      1.00000
     78     -17.7218      1.00000
     79     -17.7125      1.00000
     80     -17.7047      1.00000
     81     -17.7039      1.00000
     82     -17.6989      1.00000
     83     -17.6953      1.00000
     84     -17.6818      1.00000
     85     -17.6817      1.00000
     86     -17.6785      1.00000
     87     -17.6782      1.00000
     88     -17.6748      1.00000
     89     -17.6737      1.00000
     90     -17.6720      1.00000
     91     -17.6696      1.00000
     92     -17.6472      1.00000
     93     -17.6467      1.00000
     94     -17.6462      1.00000
     95     -17.6458      1.00000
     96     -17.6401      1.00000
     97     -17.6398      1.00000
     98     -17.6321      1.00000
     99     -17.6320      1.00000
    100     -17.6178      1.00000
    101     -17.6169      1.00000
    102     -17.6150      1.00000
    103     -17.6144      1.00000
    104     -17.6040      1.00000
    105     -17.6027      1.00000
    106     -17.5989      1.00000
    107     -17.5977      1.00000
    108     -17.5936      1.00000
    109     -17.5931      1.00000
    110     -17.5908      1.00000
    111     -17.5908      1.00000
    112     -17.5819      1.00000
    113     -17.5746      1.00000
    114     -17.5733      1.00000
    115     -17.5699      1.00000
    116     -17.5681      1.00000
    117     -17.5670      1.00000
    118     -17.5593      1.00000
    119     -17.5501      1.00000
    120     -17.5487      1.00000
    121     -17.5485      1.00000
    122     -17.5463      1.00000
    123     -17.5437      1.00000
    124     -17.5435      1.00000
    125     -17.5433      1.00000
    126     -17.5422      1.00000
    127     -17.5412      1.00000
    128     -17.5365      1.00000
    129     -17.5333      1.00000
    130     -17.5328      1.00000
    131     -17.5321      1.00000
    132     -17.5305      1.00000
    133     -17.5304      1.00000
    134     -17.5101      1.00000
    135     -17.5098      1.00000
    136     -17.4876      1.00000
    137     -17.4876      1.00000
    138     -17.4812      1.00000
    139     -17.4810      1.00000
    140     -17.4708      1.00000
    141     -17.4707      1.00000
    142     -17.4660      1.00000
    143     -17.4611      1.00000
    144     -17.4253      1.00000
    145      -6.2430      1.00000
    146      -6.2420      1.00000
    147      -6.2016      1.00000
    148      -6.1215      1.00000
    149      -6.1209      1.00000
    150      -6.1122      1.00000
    151      -6.1120      1.00000
    152      -6.0936      1.00000
    153      -6.0925      1.00000
    154      -6.0870      1.00000
    155      -6.0856      1.00000
    156      -6.0686      1.00000
    157      -6.0685      1.00000
    158      -6.0352      1.00000
    159      -6.0345      1.00000
    160      -6.0289      1.00000
    161      -6.0253      1.00000
    162      -6.0239      1.00000
    163      -6.0231      1.00000
    164      -6.0171      1.00000
    165      -6.0028      1.00000
    166      -6.0026      1.00000
    167      -5.9832      1.00000
    168      -5.9830      1.00000
    169      -5.9804      1.00000
    170      -5.9803      1.00000
    171      -5.9678      1.00000
    172      -5.9676      1.00000
    173      -5.9636      1.00000
    174      -5.9633      1.00000
    175      -5.9587      1.00000
    176      -5.9463      1.00000
    177      -5.8922      1.00000
    178      -5.8920      1.00000
    179      -5.8799      1.00000
    180      -5.8798      1.00000
    181      -4.7978      1.00000
    182      -4.7290      1.00000
    183      -4.7225      1.00000
    184      -4.6311      1.00000
    185      -4.6308      1.00000
    186      -4.6281      1.00000
    187      -4.6265      1.00000
    188      -4.6213      1.00000
    189      -4.6193      1.00000
    190      -4.6013      1.00000
    191      -4.6011      1.00000
    192      -4.6006      1.00000
    193      -4.6006      1.00000
    194      -4.5975      1.00000
    195      -4.5973      1.00000
    196      -4.5910      1.00000
    197      -4.5908      1.00000
    198      -4.5420      1.00000
    199      -4.5412      1.00000
    200      -4.5409      1.00000
    201      -4.5406      1.00000
    202      -4.5244      1.00000
    203      -4.5229      1.00000
    204      -4.5177      1.00000
    205      -4.5157      1.00000
    206      -4.5156      1.00000
    207      -4.5154      1.00000
    208      -4.5144      1.00000
    209      -4.5141      1.00000
    210      -4.5054      1.00000
    211      -4.4992      1.00000
    212      -4.4432      1.00000
    213      -4.4417      1.00000
    214      -4.4416      1.00000
    215      -4.4415      1.00000
    216      -4.4392      1.00000
    217      -4.3825      1.00000
    218      -4.3735      1.00000
    219      -4.3156      1.00000
    220      -4.3153      1.00000
    221      -4.3129      1.00000
    222      -4.3127      1.00000
    223      -4.3028      1.00000
    224      -4.3015      1.00000
    225      -4.3004      1.00000
    226      -4.2978      1.00000
    227      -4.2501      1.00000
    228      -4.2501      1.00000
    229      -4.2450      1.00000
    230      -4.2449      1.00000
    231      -4.2403      1.00000
    232      -4.2401      1.00000
    233      -4.2398      1.00000
    234      -4.2381      1.00000
    235      -4.2354      1.00000
    236      -4.2342      1.00000
    237      -4.2331      1.00000
    238      -4.2320      1.00000
    239      -4.2301      1.00000
    240      -4.2298      1.00000
    241      -4.2273      1.00000
    242      -4.2272      1.00000
    243      -4.2265      1.00000
    244      -4.2263      1.00000
    245      -4.1591      1.00000
    246      -4.1518      1.00000
    247      -4.1516      1.00000
    248      -4.1493      1.00000
    249      -4.1305      1.00000
    250      -4.1100      1.00000
    251      -4.1099      1.00000
    252      -4.0854      1.00000
    253      -4.0206      1.00000
    254      -4.0102      1.00000
    255      -3.9972      1.00000
    256      -3.9970      1.00000
    257      -3.9930      1.00000
    258      -3.9919      1.00000
    259      -3.9831      1.00000
    260      -3.9769      1.00000
    261      -3.9767      1.00000
    262      -3.9698      1.00000
    263      -3.9682      1.00000
    264      -3.9660      1.00000
    265      -3.9657      1.00000
    266      -3.9642      1.00000
    267      -3.9629      1.00000
    268      -3.9317      1.00000
    269      -3.9315      1.00000
    270      -3.9254      1.00000
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    272      -3.8888      1.00000
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    274      -3.8849      1.00000
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    276      -3.8738      1.00000
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    278      -3.8490      1.00000
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    280      -3.8360      1.00000
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    296      -3.1350      1.00000
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    300      -3.0119      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.595  -0.068  -0.090  -0.049  -0.125 -10.988  -0.065  -0.087
 -0.068 -10.876   0.078  -0.137  -0.011  -0.065 -11.260   0.076
 -0.090   0.078 -10.490   0.047   0.116  -0.087   0.076 -10.886
 -0.049  -0.137   0.047 -10.701   0.059  -0.048  -0.133   0.045
 -0.125  -0.011   0.116   0.059 -10.658  -0.120  -0.011   0.113
-10.988  -0.065  -0.087  -0.048  -0.120 -11.344  -0.062  -0.083
 -0.065 -11.260   0.076  -0.133  -0.011  -0.062 -11.606   0.074
 -0.087   0.076 -10.886   0.045   0.113  -0.083   0.074 -11.245
 -0.048  -0.133   0.045 -11.091   0.058  -0.046  -0.129   0.044
 -0.120  -0.011   0.113   0.058 -11.049  -0.116  -0.011   0.109
 -0.002   0.003   0.004   0.006   0.003  -0.003   0.004   0.003
 -0.004   0.007   0.007   0.012   0.005  -0.005   0.007   0.006
  0.024  -0.022   0.010   0.010   0.040   0.024  -0.022   0.010
  0.010   0.014   0.051  -0.006  -0.003   0.009   0.014   0.051
  0.037   0.010  -0.013  -0.028  -0.008   0.037   0.009  -0.013
  0.027  -0.029   0.013   0.013   0.052   0.028  -0.030   0.013
  0.013   0.018   0.064  -0.009  -0.004   0.013   0.018   0.064
  0.047   0.013  -0.013  -0.038  -0.013   0.047   0.013  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.644   0.059   0.251   0.121   0.072  -8.142   0.057   0.242
  0.059  -7.482  -0.062  -0.014   0.005   0.057  -7.985  -0.060
  0.251  -0.062  -7.806  -0.002  -0.179   0.242  -0.060  -8.300
  0.121  -0.014  -0.002  -7.528  -0.102   0.117  -0.013  -0.002
  0.072   0.005  -0.179  -0.102  -7.573   0.070   0.005  -0.173
 -8.142   0.057   0.242   0.117   0.070  -8.598   0.055   0.234
  0.057  -7.985  -0.060  -0.013   0.005   0.055  -8.445  -0.058
  0.242  -0.060  -8.300  -0.002  -0.173   0.234  -0.058  -8.751
  0.117  -0.013  -0.002  -8.030  -0.098   0.114  -0.013  -0.002
  0.070   0.005  -0.173  -0.098  -8.073   0.067   0.005  -0.167
  0.064  -0.017   0.008   0.014  -0.049   0.063  -0.017   0.008
  0.123  -0.033   0.016   0.027  -0.097   0.123  -0.032   0.016
 -0.010   0.032  -0.013  -0.008  -0.043  -0.008   0.029  -0.012
 -0.008  -0.008  -0.037   0.028   0.002  -0.008  -0.006  -0.032
 -0.029  -0.008   0.007   0.037   0.026  -0.026  -0.008   0.006
 -0.017   0.042  -0.017  -0.010  -0.058  -0.014   0.039  -0.016
 -0.010  -0.009  -0.049   0.036   0.003  -0.009  -0.008  -0.044
 -0.037  -0.010   0.012   0.048   0.033  -0.033  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.507   0.083   2.448  -1.557   1.889  -8.946   0.057  -1.666   1.882  -1.380  -0.598   0.103  -0.668  -0.203  -0.999   0.099
  0.083  10.863   0.109  -0.199  -2.553   0.056  -8.621  -0.316   0.249   2.584  -0.045  -0.012   0.810  -0.381  -0.079  -0.116
  2.448   0.109   9.189  -1.831  -1.810  -1.664  -0.315  -8.203   1.551   1.163   0.049  -0.047  -0.106  -1.286  -0.081   0.023
 -1.557  -0.199  -1.831  10.126   0.547   1.881   0.246   1.550  -8.016  -0.767  -0.344   0.032   0.021   0.451   0.750  -0.006
  1.889  -2.553  -1.810   0.547  10.804  -1.381   2.582   1.170  -0.765  -9.042   0.638  -0.055  -1.118   0.187   0.199   0.170
 -8.946   0.056  -1.664   1.881  -1.381   8.639  -0.195   0.971  -2.208   0.962   0.630  -0.121   0.688   0.182   1.107  -0.101
  0.057  -8.621  -0.315   0.246   2.582  -0.195   7.692   0.515  -0.308  -2.642   0.053   0.007  -0.848   0.412   0.082   0.132
 -1.666  -0.316  -8.203   1.550   1.170   0.971   0.515   8.402  -1.349  -0.579  -0.063   0.046   0.131   1.407  -0.013  -0.026
  1.882   0.249   1.551  -8.016  -0.765  -2.208  -0.308  -1.349   7.196   1.000   0.378  -0.053  -0.012  -0.477  -0.813   0.002
 -1.380   2.584   1.163  -0.767  -9.042   0.962  -2.642  -0.579   1.000   8.544  -0.729   0.091   1.179  -0.163  -0.272  -0.191
 -0.598  -0.045   0.049  -0.344   0.638   0.630   0.053  -0.063   0.378  -0.729   3.291  -0.616   0.095   0.028  -0.028  -0.019
  0.103  -0.012  -0.047   0.032  -0.055  -0.121   0.007   0.046  -0.053   0.091  -0.616   0.143  -0.021  -0.002   0.004   0.004
 -0.668   0.810  -0.106   0.021  -1.118   0.688  -0.848   0.131  -0.012   1.179   0.095  -0.021   0.612  -0.002   0.058  -0.102
 -0.203  -0.381  -1.286   0.451   0.187   0.182   0.412   1.407  -0.477  -0.163   0.028  -0.002  -0.002   0.510   0.053  -0.000
 -0.999  -0.079  -0.081   0.750   0.199   1.107   0.082  -0.013  -0.813  -0.272  -0.028   0.004   0.058   0.053   0.441  -0.009
  0.099  -0.116   0.023  -0.006   0.170  -0.101   0.132  -0.026   0.002  -0.191  -0.019   0.004  -0.102  -0.000  -0.009   0.020
  0.008   0.058   0.212  -0.052  -0.014  -0.010  -0.067  -0.244   0.063   0.013  -0.003   0.001  -0.000  -0.087  -0.008   0.000
  0.169  -0.002  -0.022  -0.115  -0.036  -0.197  -0.002   0.027   0.136   0.054   0.009  -0.001  -0.009  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.220   0.339   3.003  -0.193   2.286  -4.724  -0.236  -2.330   0.239  -1.830   0.019  -0.027  -0.285  -0.201  -0.186   0.027
  0.339   9.083  -0.395  -0.036  -1.342  -0.239  -6.141   0.281   0.051   1.133  -0.046  -0.015   0.289  -0.117  -0.097  -0.011
  3.003  -0.395   5.274  -1.766  -2.267  -2.331   0.273  -3.223   1.458   1.728  -0.062  -0.020  -0.041  -0.320  -0.199   0.008
 -0.193  -0.036  -1.766   8.245   0.019   0.247   0.049   1.453  -5.469  -0.098  -0.060  -0.029   0.005   0.249   0.213  -0.006
  2.286  -1.342  -2.267   0.019   7.933  -1.837   1.131   1.736  -0.093  -5.278   0.077   0.069  -0.401   0.154  -0.029   0.023
 -4.724  -0.239  -2.331   0.247  -1.837   2.948   0.174   1.838  -0.209   1.454  -0.027   0.022   0.203   0.153   0.109  -0.019
 -0.236  -6.141   0.273   0.049   1.131   0.174   4.046  -0.211  -0.054  -0.914   0.036   0.012  -0.206   0.079   0.070   0.008
 -2.330   0.281  -3.223   1.453   1.736   1.838  -0.211   1.769  -1.166  -1.361   0.046   0.014   0.026   0.204   0.174  -0.007
  0.239   0.051   1.458  -5.469  -0.093  -0.209  -0.054  -1.166   3.537   0.090   0.030   0.021  -0.005  -0.180  -0.143   0.004
 -1.830   1.133   1.728  -0.098  -5.278   1.454  -0.914  -1.361   0.090   3.394  -0.036  -0.051   0.283  -0.119   0.036  -0.018
  0.019  -0.046  -0.062  -0.060   0.077  -0.027   0.036   0.046   0.030  -0.036  -0.107   0.062  -0.014   0.002  -0.001   0.003
 -0.027  -0.015  -0.020  -0.029   0.069   0.022   0.012   0.014   0.021  -0.051   0.062  -0.013   0.002   0.003   0.000  -0.001
 -0.285   0.289  -0.041   0.005  -0.401   0.203  -0.206   0.026  -0.005   0.283  -0.014   0.002   0.047  -0.001   0.004  -0.003
 -0.201  -0.117  -0.320   0.249   0.154   0.153   0.079   0.204  -0.180  -0.119   0.002   0.003  -0.001   0.037   0.020  -0.001
 -0.186  -0.097  -0.199   0.213  -0.029   0.109   0.070   0.174  -0.143   0.036  -0.001   0.000   0.004   0.020   0.017  -0.000
  0.027  -0.011   0.008  -0.006   0.023  -0.019   0.008  -0.007   0.004  -0.018   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.009   0.002   0.011  -0.006  -0.008  -0.007   0.000  -0.005   0.004   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.000   0.000   0.001  -0.002   0.017   0.003  -0.001  -0.002   0.001  -0.012   0.002  -0.000   0.000  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.014   7.302
    2        0.499   0.784   6.011   7.294
    3        0.501   0.787   6.014   7.301
    4        0.500   0.784   6.012   7.296
    5        0.501   0.787   6.014   7.302
    6        0.500   0.786   6.013   7.300
    7        0.499   0.784   6.011   7.294
    8        0.500   0.784   6.011   7.295
    9        0.500   0.785   6.013   7.298
   10        0.499   0.783   6.011   7.294
   11        0.500   0.784   6.011   7.294
   12        0.500   0.785   6.013   7.298
   13        0.500   0.784   6.012   7.296
   14        0.501   0.787   6.014   7.302
   15        0.500   0.786   6.013   7.299
   16        0.501   0.787   6.013   7.301
   17        0.499   0.784   6.011   7.295
   18        0.501   0.787   6.014   7.301
   19        0.501   0.787   6.014   7.302
   20        0.499   0.784   6.011   7.294
   21        0.501   0.786   6.013   7.300
   22        0.500   0.784   6.012   7.296
   23        0.501   0.787   6.014   7.302
   24        0.500   0.786   6.013   7.300
   25        0.499   0.784   6.011   7.294
   26        0.500   0.784   6.011   7.294
   27        0.500   0.785   6.013   7.297
   28        0.499   0.784   6.011   7.294
   29        0.499   0.784   6.011   7.294
   30        0.500   0.785   6.013   7.298
   31        0.500   0.784   6.012   7.296
   32        0.501   0.787   6.014   7.302
   33        0.500   0.786   6.013   7.300
   34        0.501   0.787   6.014   7.301
   35        0.499   0.784   6.011   7.294
   36        0.501   0.787   6.014   7.301
   37        1.599   3.542   0.000   5.140
   38        1.599   3.541   0.000   5.140
   39        1.599   3.539   0.000   5.138
   40        1.599   3.541   0.000   5.140
   41        1.599   3.550   0.000   5.148
   42        1.599   3.549   0.000   5.148
   43        1.597   3.558   0.000   5.155
   44        1.597   3.558   0.000   5.155
   45        1.599   3.541   0.000   5.140
   46        1.599   3.541   0.000   5.139
   47        1.598   3.539   0.000   5.138
   48        1.599   3.541   0.000   5.140
   49        1.599   3.550   0.000   5.148
   50        1.599   3.549   0.000   5.148
   51        1.597   3.559   0.000   5.156
   52        1.597   3.557   0.000   5.154
   53        1.599   3.540   0.000   5.139
   54        1.599   3.541   0.000   5.140
   55        1.599   3.540   0.000   5.139
   56        1.599   3.540   0.000   5.139
   57        1.599   3.549   0.000   5.147
   58        1.599   3.549   0.000   5.148
   59        1.597   3.558   0.000   5.155
   60        1.597   3.558   0.000   5.155
   61        1.598   3.539   0.000   5.138
   62        1.598   3.543   0.000   5.141
   63        1.598   3.540   0.000   5.138
   64        1.598   3.542   0.000   5.140
   65        1.599   3.547   0.000   5.146
   66        1.599   3.548   0.000   5.146
   67        1.597   3.558   0.000   5.155
   68        1.597   3.558   0.000   5.154
   69        1.598   3.540   0.000   5.138
   70        1.598   3.543   0.000   5.141
   71        1.598   3.539   0.000   5.138
   72        1.598   3.543   0.000   5.141
   73        1.599   3.548   0.000   5.146
   74        1.599   3.547   0.000   5.146
   75        1.597   3.558   0.000   5.155
   76        1.597   3.558   0.000   5.155
   77        1.598   3.540   0.000   5.138
   78        1.598   3.542   0.000   5.140
   79        1.598   3.540   0.000   5.138
   80        1.598   3.543   0.000   5.141
   81        1.599   3.547   0.000   5.146
   82        1.599   3.547   0.000   5.146
   83        1.597   3.558   0.000   5.155
   84        1.597   3.558   0.000   5.155
   85        1.599   3.540   0.000   5.138
   86        1.599   3.541   0.000   5.140
   87        1.599   3.541   0.000   5.140
   88        1.599   3.541   0.000   5.140
   89        1.599   3.549   0.000   5.148
   90        1.599   3.550   0.000   5.148
   91        1.597   3.557   0.000   5.154
   92        1.597   3.558   0.000   5.155
   93        1.599   3.539   0.000   5.138
   94        1.599   3.540   0.000   5.139
   95        1.599   3.540   0.000   5.139
   96        1.599   3.541   0.000   5.140
   97        1.599   3.549   0.000   5.148
   98        1.599   3.549   0.000   5.147
   99        1.597   3.558   0.000   5.155
  100        1.597   3.558   0.000   5.155
  101        1.598   3.539   0.000   5.138
  102        1.599   3.541   0.000   5.140
  103        1.599   3.542   0.000   5.141
  104        1.599   3.541   0.000   5.139
  105        1.599   3.549   0.000   5.148
  106        1.599   3.549   0.000   5.148
  107        1.597   3.558   0.000   5.155
  108        1.597   3.559   0.000   5.156
  109        1.599   3.542   0.000   5.141
  110        1.599   3.541   0.000   5.140
  111        1.599   3.539   0.000   5.138
  112        1.599   3.541   0.000   5.140
  113        1.599   3.549   0.000   5.148
  114        1.599   3.549   0.000   5.148
  115        1.597   3.558   0.000   5.155
  116        1.597   3.558   0.000   5.155
  117        1.599   3.541   0.000   5.140
  118        1.599   3.541   0.000   5.139
  119        1.598   3.539   0.000   5.138
  120        1.599   3.541   0.000   5.140
  121        1.599   3.550   0.000   5.148
  122        1.599   3.549   0.000   5.148
  123        1.597   3.559   0.000   5.156
  124        1.597   3.557   0.000   5.154
  125        1.599   3.540   0.000   5.139
  126        1.599   3.541   0.000   5.140
  127        1.599   3.540   0.000   5.139
  128        1.599   3.540   0.000   5.139
  129        1.599   3.549   0.000   5.147
  130        1.599   3.549   0.000   5.148
  131        1.597   3.558   0.000   5.155
  132        1.597   3.558   0.000   5.155
  133        1.598   3.539   0.000   5.138
  134        1.598   3.543   0.000   5.141
  135        1.598   3.540   0.000   5.138
  136        1.598   3.542   0.000   5.140
  137        1.599   3.547   0.000   5.146
  138        1.599   3.548   0.000   5.146
  139        1.597   3.558   0.000   5.155
  140        1.597   3.558   0.000   5.155
  141        1.598   3.540   0.000   5.139
  142        1.598   3.543   0.000   5.141
  143        1.598   3.540   0.000   5.138
  144        1.598   3.543   0.000   5.141
  145        1.599   3.548   0.000   5.146
  146        1.599   3.547   0.000   5.146
  147        1.597   3.558   0.000   5.155
  148        1.597   3.558   0.000   5.155
  149        1.598   3.540   0.000   5.138
  150        1.598   3.542   0.000   5.140
  151        1.598   3.540   0.000   5.138
  152        1.598   3.543   0.000   5.141
  153        1.599   3.547   0.000   5.146
  154        1.599   3.547   0.000   5.146
  155        1.597   3.558   0.000   5.155
  156        1.597   3.558   0.000   5.155
  157        1.599   3.540   0.000   5.139
  158        1.599   3.541   0.000   5.140
  159        1.599   3.541   0.000   5.140
  160        1.599   3.541   0.000   5.140
  161        1.599   3.549   0.000   5.148
  162        1.599   3.550   0.000   5.148
  163        1.597   3.557   0.000   5.154
  164        1.597   3.558   0.000   5.155
  165        1.599   3.539   0.000   5.138
  166        1.599   3.540   0.000   5.139
  167        1.599   3.540   0.000   5.139
  168        1.599   3.541   0.000   5.140
  169        1.599   3.549   0.000   5.148
  170        1.599   3.549   0.000   5.147
  171        1.597   3.558   0.000   5.155
  172        1.597   3.558   0.000   5.155
  173        1.598   3.539   0.000   5.138
  174        1.599   3.541   0.000   5.140
  175        1.599   3.542   0.000   5.141
  176        1.599   3.541   0.000   5.139
  177        1.599   3.549   0.000   5.148
  178        1.599   3.549   0.000   5.148
  179        1.597   3.558   0.000   5.155
  180        1.597   3.559   0.000   5.156
  181        0.659   1.018   0.000   1.676
  182        0.659   1.018   0.000   1.676
  183        0.659   1.018   0.000   1.676
  184        0.658   1.016   0.000   1.675
  185        0.658   1.015   0.000   1.673
  186        0.659   1.018   0.000   1.676
  187        0.658   1.017   0.000   1.675
  188        0.658   1.017   0.000   1.675
  189        0.658   1.017   0.000   1.676
  190        0.658   1.017   0.000   1.675
  191        0.658   1.017   0.000   1.675
  192        0.658   1.017   0.000   1.675
  193        0.659   1.018   0.000   1.676
  194        0.659   1.017   0.000   1.676
  195        0.659   1.018   0.000   1.676
  196        0.658   1.015   0.000   1.673
  197        0.658   1.016   0.000   1.674
  198        0.659   1.018   0.000   1.676
  199        0.659   1.018   0.000   1.676
  200        0.659   1.018   0.000   1.676
  201        0.659   1.018   0.000   1.676
  202        0.658   1.016   0.000   1.675
  203        0.658   1.015   0.000   1.673
  204        0.659   1.018   0.000   1.676
  205        0.658   1.017   0.000   1.675
  206        0.658   1.017   0.000   1.676
  207        0.658   1.017   0.000   1.676
  208        0.658   1.017   0.000   1.675
  209        0.658   1.017   0.000   1.675
  210        0.658   1.017   0.000   1.675
  211        0.659   1.018   0.000   1.676
  212        0.659   1.017   0.000   1.676
  213        0.659   1.018   0.000   1.676
  214        0.658   1.015   0.000   1.673
  215        0.658   1.016   0.000   1.675
  216        0.659   1.018   0.000   1.676
--------------------------------------------------
tot        271.838 575.651 216.4491063.938



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.254   3.345
    2        0.020   0.070   3.259   3.350
    3        0.020   0.070   3.256   3.346
    4        0.020   0.070   3.257   3.348
    5        0.020   0.071   3.254   3.344
    6        0.020   0.070   3.255   3.345
    7        0.020   0.070   3.263   3.353
    8        0.020   0.070   3.263   3.353
    9        0.020   0.070   3.261   3.352
   10        0.020   0.070   3.263   3.354
   11        0.020   0.070   3.263   3.354
   12        0.020   0.070   3.262   3.352
   13        0.020   0.070   3.257   3.348
   14        0.020   0.071   3.254   3.345
   15        0.020   0.070   3.255   3.346
   16        0.020   0.070   3.255   3.345
   17        0.020   0.070   3.259   3.350
   18        0.020   0.070   3.256   3.346
   19        0.020   0.070   3.255   3.345
   20        0.020   0.070   3.259   3.350
   21        0.020   0.070   3.256   3.347
   22        0.020   0.070   3.257   3.348
   23        0.020   0.071   3.254   3.344
   24        0.020   0.070   3.255   3.345
   25        0.020   0.070   3.263   3.353
   26        0.020   0.070   3.263   3.354
   27        0.020   0.070   3.262   3.352
   28        0.020   0.070   3.263   3.354
   29        0.020   0.070   3.263   3.354
   30        0.020   0.070   3.261   3.352
   31        0.020   0.070   3.257   3.348
   32        0.020   0.071   3.254   3.344
   33        0.020   0.070   3.255   3.346
   34        0.020   0.070   3.255   3.345
   35        0.020   0.070   3.260   3.350
   36        0.020   0.071   3.255   3.346
   37        0.006   0.116   0.000   0.123
   38        0.007   0.114   0.000   0.120
   39        0.006   0.116   0.000   0.122
   40        0.006   0.112   0.000   0.119
   41        0.008   0.035   0.000   0.043
   42        0.009   0.036   0.000   0.044
   43        0.012   0.125   0.000   0.136
   44        0.011   0.126   0.000   0.137
   45        0.006   0.116   0.000   0.123
   46        0.007   0.114   0.000   0.120
   47        0.006   0.116   0.000   0.122
   48        0.006   0.113   0.000   0.119
   49        0.009   0.035   0.000   0.044
   50        0.009   0.036   0.000   0.044
   51        0.011   0.125   0.000   0.136
   52        0.011   0.125   0.000   0.137
   53        0.006   0.116   0.000   0.123
   54        0.007   0.114   0.000   0.120
   55        0.006   0.116   0.000   0.123
   56        0.007   0.113   0.000   0.119
   57        0.009   0.035   0.000   0.044
   58        0.009   0.036   0.000   0.044
   59        0.011   0.125   0.000   0.136
   60        0.012   0.125   0.000   0.137
   61        0.006   0.114   0.000   0.121
   62        0.007   0.113   0.000   0.119
   63        0.006   0.115   0.000   0.121
   64        0.007   0.112   0.000   0.119
   65        0.008   0.033   0.000   0.041
   66        0.008   0.033   0.000   0.041
   67        0.012   0.125   0.000   0.137
   68        0.012   0.125   0.000   0.137
   69        0.006   0.114   0.000   0.121
   70        0.007   0.113   0.000   0.120
   71        0.006   0.114   0.000   0.120
   72        0.007   0.112   0.000   0.119
   73        0.008   0.033   0.000   0.041
   74        0.008   0.033   0.000   0.042
   75        0.012   0.125   0.000   0.136
   76        0.012   0.125   0.000   0.137
   77        0.006   0.114   0.000   0.120
   78        0.007   0.112   0.000   0.119
   79        0.006   0.114   0.000   0.121
   80        0.007   0.113   0.000   0.120
   81        0.008   0.033   0.000   0.042
   82        0.008   0.033   0.000   0.041
   83        0.012   0.125   0.000   0.137
   84        0.012   0.125   0.000   0.136
   85        0.006   0.116   0.000   0.123
   86        0.006   0.113   0.000   0.119
   87        0.006   0.116   0.000   0.123
   88        0.007   0.114   0.000   0.120
   89        0.009   0.035   0.000   0.044
   90        0.009   0.035   0.000   0.044
   91        0.011   0.125   0.000   0.137
   92        0.012   0.125   0.000   0.136
   93        0.006   0.116   0.000   0.122
   94        0.007   0.113   0.000   0.119
   95        0.006   0.116   0.000   0.123
   96        0.007   0.114   0.000   0.120
   97        0.009   0.036   0.000   0.044
   98        0.009   0.035   0.000   0.044
   99        0.012   0.125   0.000   0.137
  100        0.012   0.125   0.000   0.136
  101        0.006   0.116   0.000   0.122
  102        0.006   0.112   0.000   0.119
  103        0.006   0.116   0.000   0.123
  104        0.007   0.114   0.000   0.120
  105        0.009   0.036   0.000   0.044
  106        0.008   0.035   0.000   0.043
  107        0.011   0.126   0.000   0.137
  108        0.011   0.125   0.000   0.136
  109        0.006   0.116   0.000   0.123
  110        0.007   0.114   0.000   0.120
  111        0.006   0.116   0.000   0.122
  112        0.006   0.112   0.000   0.119
  113        0.008   0.035   0.000   0.043
  114        0.009   0.036   0.000   0.044
  115        0.012   0.125   0.000   0.136
  116        0.011   0.126   0.000   0.137
  117        0.006   0.116   0.000   0.123
  118        0.007   0.114   0.000   0.120
  119        0.006   0.116   0.000   0.123
  120        0.006   0.112   0.000   0.119
  121        0.009   0.035   0.000   0.044
  122        0.009   0.036   0.000   0.044
  123        0.011   0.125   0.000   0.136
  124        0.011   0.125   0.000   0.137
  125        0.006   0.116   0.000   0.123
  126        0.007   0.114   0.000   0.120
  127        0.006   0.116   0.000   0.123
  128        0.007   0.113   0.000   0.119
  129        0.009   0.035   0.000   0.044
  130        0.009   0.035   0.000   0.044
  131        0.011   0.125   0.000   0.136
  132        0.012   0.125   0.000   0.137
  133        0.006   0.114   0.000   0.120
  134        0.007   0.113   0.000   0.119
  135        0.006   0.114   0.000   0.121
  136        0.007   0.112   0.000   0.119
  137        0.008   0.033   0.000   0.041
  138        0.008   0.033   0.000   0.041
  139        0.012   0.125   0.000   0.137
  140        0.012   0.125   0.000   0.137
  141        0.006   0.114   0.000   0.121
  142        0.007   0.113   0.000   0.120
  143        0.006   0.114   0.000   0.120
  144        0.007   0.113   0.000   0.119
  145        0.008   0.033   0.000   0.041
  146        0.008   0.033   0.000   0.042
  147        0.012   0.125   0.000   0.136
  148        0.012   0.125   0.000   0.137
  149        0.006   0.114   0.000   0.120
  150        0.007   0.112   0.000   0.119
  151        0.006   0.114   0.000   0.121
  152        0.007   0.113   0.000   0.120
  153        0.008   0.033   0.000   0.042
  154        0.008   0.033   0.000   0.041
  155        0.012   0.125   0.000   0.137
  156        0.012   0.125   0.000   0.136
  157        0.006   0.116   0.000   0.123
  158        0.006   0.112   0.000   0.119
  159        0.006   0.116   0.000   0.123
  160        0.007   0.114   0.000   0.120
  161        0.009   0.035   0.000   0.044
  162        0.009   0.035   0.000   0.044
  163        0.011   0.125   0.000   0.137
  164        0.011   0.125   0.000   0.136
  165        0.006   0.116   0.000   0.122
  166        0.007   0.113   0.000   0.119
  167        0.006   0.116   0.000   0.123
  168        0.007   0.114   0.000   0.120
  169        0.009   0.036   0.000   0.044
  170        0.009   0.035   0.000   0.044
  171        0.012   0.125   0.000   0.137
  172        0.012   0.125   0.000   0.136
  173        0.006   0.116   0.000   0.122
  174        0.006   0.112   0.000   0.119
  175        0.006   0.116   0.000   0.123
  176        0.007   0.114   0.000   0.120
  177        0.009   0.036   0.000   0.044
  178        0.008   0.035   0.000   0.043
  179        0.011   0.126   0.000   0.137
  180        0.011   0.125   0.000   0.136
  181        0.011   0.026   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.026   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.026   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.025   0.000   0.036
  194        0.011   0.026   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.026   0.000   0.036
  197        0.011   0.026   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.026   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.026   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.025   0.000   0.036
  212        0.011   0.026   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.026   0.000   0.036
  215        0.011   0.026   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.307  17.426 117.293 137.025

    CHARGE:  cpu time      0.1157: real time      0.1157
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0306: real time      1.0313
    STRESS:  cpu time      7.4730: real time      7.4792
    FORCOR:  cpu time      1.1214: real time      1.1220
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3276.88371  3276.88371  3276.88371
  Ewald  -23089.55567-17860.73149-19543.62149    -0.54750    -0.01842  1020.97138
  Hartree  8227.16343 10551.83117 10005.10174    -0.24599    -0.04704   522.51597
  E(xc)   -6626.51846 -6631.05063 -6630.41830     0.00058    -0.00033     4.62375
  Local   -4141.51497-11628.71924 -9393.67094     0.75766     0.08058 -1626.85827
  n-local -2841.76889 -2785.68214 -2794.81696    -0.01868    -0.00259   -10.75435
  augment  2447.09060  2420.04998  2419.58125     0.00449    -0.00507     7.07851
  Kinetic 22742.31124 22660.61847 22661.65670     0.01151    -0.01413    84.03318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.90902     3.19984     0.69569    -0.03792    -0.00700     1.61017
  in kB      -3.54738     1.92097     0.41765    -0.02277    -0.00420     0.96664
  external pressure =       -0.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2668.82
      direct lattice vectors                 reciprocal lattice vectors
    11.469155991  0.000047478  0.354112807     0.087266170 -0.000000328 -0.002454909
     0.000061535 15.961800137  0.000057420    -0.000000252  0.062649575 -0.000000228
     0.410461335  0.000054786 14.590923266    -0.002117897 -0.000000239  0.068595338

  length of vectors
    11.474621346 15.961800137 14.596695525     0.087300693  0.062649575  0.068628026


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.177E+02 0.302E+02 0.128E+02   0.162E+02 -.298E+02 -.127E+02   0.170E+01 -.267E+00 -.102E+00   0.490E-01 -.795E-02 -.213E-02
   -.186E+02 -.291E+02 0.128E+02   0.170E+02 0.286E+02 -.127E+02   0.175E+01 0.296E+00 -.123E+00   0.375E-01 -.661E-03 -.222E-01
   -.176E+02 0.306E+02 0.127E+02   0.160E+02 -.302E+02 -.127E+02   0.168E+01 -.269E+00 -.889E-01   0.357E-01 -.162E-03 -.128E-01
   -.192E+02 -.286E+02 0.133E+02   0.176E+02 0.281E+02 -.132E+02   0.175E+01 0.296E+00 -.132E+00   0.426E-01 0.164E-02 -.880E-02
   -.174E+02 0.306E+02 0.120E+02   0.159E+02 -.302E+02 -.119E+02   0.171E+01 -.268E+00 -.951E-01   0.372E-01 -.543E-02 -.215E-01
   -.187E+02 -.292E+02 0.128E+02   0.171E+02 0.287E+02 -.127E+02   0.172E+01 0.289E+00 -.107E+00   0.285E-01 -.799E-02 -.119E-01
   -.173E+02 0.338E+02 0.127E+02   0.158E+02 -.334E+02 -.126E+02   0.167E+01 -.269E+00 -.748E-01   0.344E-01 -.567E-02 -.136E-01
   -.170E+02 -.338E+02 0.125E+02   0.154E+02 0.334E+02 -.124E+02   0.166E+01 0.271E+00 -.651E-01   0.316E-01 -.244E-03 -.166E-01
   -.168E+02 0.335E+02 0.128E+02   0.153E+02 -.331E+02 -.128E+02   0.164E+01 -.260E+00 -.677E-01   0.286E-01 -.100E-01 -.634E-02
   -.174E+02 -.337E+02 0.128E+02   0.158E+02 0.333E+02 -.127E+02   0.167E+01 0.271E+00 -.768E-01   0.356E-01 0.586E-02 -.133E-01
   -.169E+02 0.339E+02 0.126E+02   0.154E+02 -.335E+02 -.125E+02   0.166E+01 -.270E+00 -.657E-01   0.318E-01 0.129E-03 -.164E-01
   -.168E+02 -.334E+02 0.127E+02   0.153E+02 0.331E+02 -.127E+02   0.164E+01 0.261E+00 -.681E-01   0.279E-01 0.102E-01 -.679E-02
   -.192E+02 0.286E+02 0.133E+02   0.176E+02 -.281E+02 -.132E+02   0.175E+01 -.295E+00 -.131E+00   0.428E-01 -.218E-03 -.907E-02
   -.174E+02 -.307E+02 0.120E+02   0.158E+02 0.303E+02 -.119E+02   0.170E+01 0.268E+00 -.936E-01   0.369E-01 0.538E-02 -.205E-01
   -.186E+02 0.292E+02 0.128E+02   0.170E+02 -.287E+02 -.127E+02   0.172E+01 -.288E+00 -.104E+00   0.283E-01 0.838E-02 -.122E-01
   -.177E+02 -.304E+02 0.127E+02   0.161E+02 0.300E+02 -.127E+02   0.170E+01 0.268E+00 -.101E+00   0.488E-01 0.683E-02 -.249E-02
   -.186E+02 0.291E+02 0.129E+02   0.169E+02 -.286E+02 -.127E+02   0.175E+01 -.294E+00 -.121E+00   0.380E-01 0.119E-02 -.228E-01
   -.175E+02 -.307E+02 0.126E+02   0.160E+02 0.303E+02 -.125E+02   0.168E+01 0.268E+00 -.872E-01   0.358E-01 -.374E-03 -.137E-01
   -.177E+02 0.302E+02 0.127E+02   0.162E+02 -.298E+02 -.127E+02   0.170E+01 -.267E+00 -.102E+00   0.484E-01 -.710E-02 -.188E-02
   -.186E+02 -.291E+02 0.128E+02   0.170E+02 0.286E+02 -.127E+02   0.175E+01 0.297E+00 -.123E+00   0.376E-01 -.113E-02 -.220E-01
   -.175E+02 0.306E+02 0.127E+02   0.160E+02 -.302E+02 -.126E+02   0.168E+01 -.270E+00 -.885E-01   0.358E-01 0.302E-03 -.130E-01
   -.192E+02 -.286E+02 0.133E+02   0.176E+02 0.281E+02 -.132E+02   0.175E+01 0.296E+00 -.133E+00   0.420E-01 0.171E-02 -.856E-02
   -.174E+02 0.306E+02 0.120E+02   0.159E+02 -.302E+02 -.119E+02   0.171E+01 -.268E+00 -.952E-01   0.371E-01 -.554E-02 -.214E-01
   -.187E+02 -.292E+02 0.127E+02   0.171E+02 0.287E+02 -.126E+02   0.172E+01 0.289E+00 -.106E+00   0.277E-01 -.841E-02 -.121E-01
   -.173E+02 0.338E+02 0.127E+02   0.158E+02 -.334E+02 -.126E+02   0.167E+01 -.269E+00 -.737E-01   0.334E-01 -.606E-02 -.138E-01
   -.169E+02 -.338E+02 0.125E+02   0.154E+02 0.334E+02 -.125E+02   0.166E+01 0.272E+00 -.659E-01   0.305E-01 -.356E-03 -.157E-01
   -.168E+02 0.335E+02 0.128E+02   0.153E+02 -.331E+02 -.128E+02   0.164E+01 -.261E+00 -.680E-01   0.277E-01 -.105E-01 -.572E-02
   -.174E+02 -.337E+02 0.128E+02   0.159E+02 0.333E+02 -.127E+02   0.167E+01 0.271E+00 -.764E-01   0.342E-01 0.541E-02 -.134E-01
   -.169E+02 0.339E+02 0.125E+02   0.154E+02 -.335E+02 -.125E+02   0.166E+01 -.271E+00 -.655E-01   0.305E-01 0.542E-03 -.160E-01
   -.168E+02 -.335E+02 0.127E+02   0.153E+02 0.331E+02 -.127E+02   0.164E+01 0.261E+00 -.674E-01   0.265E-01 0.993E-02 -.638E-02
   -.192E+02 0.286E+02 0.133E+02   0.176E+02 -.281E+02 -.132E+02   0.175E+01 -.296E+00 -.131E+00   0.422E-01 -.197E-03 -.919E-02
   -.173E+02 -.307E+02 0.120E+02   0.158E+02 0.303E+02 -.119E+02   0.170E+01 0.267E+00 -.929E-01   0.371E-01 0.595E-02 -.211E-01
   -.186E+02 0.292E+02 0.128E+02   0.171E+02 -.288E+02 -.127E+02   0.172E+01 -.288E+00 -.104E+00   0.280E-01 0.850E-02 -.121E-01
   -.177E+02 -.303E+02 0.128E+02   0.161E+02 0.299E+02 -.127E+02   0.170E+01 0.267E+00 -.102E+00   0.483E-01 0.692E-02 -.192E-02
   -.186E+02 0.291E+02 0.129E+02   0.169E+02 -.286E+02 -.127E+02   0.175E+01 -.295E+00 -.122E+00   0.377E-01 0.120E-02 -.231E-01
   -.175E+02 -.307E+02 0.126E+02   0.159E+02 0.303E+02 -.125E+02   0.168E+01 0.268E+00 -.876E-01   0.351E-01 -.343E-03 -.132E-01
   -.800E+02 0.174E+02 -.980E+02   0.106E+03 -.268E+02 0.107E+03   -.263E+02 0.933E+01 -.913E+01   0.201E-01 0.131E-01 -.485E-02
   0.850E+02 0.927E+02 0.657E+02   -.111E+03 -.964E+02 -.817E+02   0.256E+02 0.371E+01 0.161E+02   0.433E-02 0.605E-02 -.794E-02
   -.791E+02 -.176E+02 -.977E+02   0.105E+03 0.272E+02 0.107E+03   -.261E+02 -.948E+01 -.927E+01   0.203E-01 -.222E-01 0.221E-01
   0.849E+02 -.927E+02 0.654E+02   -.110E+03 0.964E+02 -.815E+02   0.255E+02 -.366E+01 0.161E+02   0.292E-02 0.213E-02 -.145E-01
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   0.676E+01 -.175E+02 -.180E+01   -.648E+01 0.161E+02 0.278E+01   -.236E+00 0.129E+01 -.985E+00   -.112E-02 0.163E-02 0.292E-02
   0.687E+01 0.175E+02 -.143E+01   -.658E+01 -.162E+02 0.242E+01   -.222E+00 -.130E+01 -.100E+01   -.147E-02 -.315E-02 0.235E-03
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 -----------------------------------------------------------------------------------------------
   -.141E+02 0.334E-02 0.913E+02   -.310E-12 -.963E-12 -.128E-11   0.127E+02 0.774E-03 -.929E+02   0.199E+01 0.229E-02 -.821E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.55647      3.53360      2.21071         0.081199      0.173991     -0.052742
      4.49673      1.78745      4.72814         0.068433     -0.219854     -0.017359
      1.69046      3.53244      7.07535         0.076208      0.131786     -0.043992
      4.63212      1.78739      9.59310         0.072926     -0.233038     -0.033333
      1.83001      3.53329     11.93537         0.086877      0.146567     -0.020151
      4.76755      1.78783     14.45818         0.076786     -0.197051     -0.028595
      1.56179      8.86056      2.20882         0.095647      0.172351      0.001641
      4.49783      7.10091      4.73168         0.078255     -0.152677     -0.026402
      1.69793      8.86020      7.07518         0.076638      0.173392     -0.034238
      4.63452      7.10154      9.59298         0.090232     -0.177664     -0.003775
      1.83570      8.86087     11.93867         0.077427      0.156146     -0.030404
      4.77051      7.10165     14.45913         0.076600     -0.170984     -0.033244
      1.55957     14.17461      2.20928         0.074362      0.228193     -0.031957
      4.49180     12.42852      4.72859         0.087974     -0.143421     -0.021808
      1.69483     14.17404      7.07435         0.080084      0.200553     -0.027423
      4.62908     12.42817      9.59476         0.077068     -0.169935     -0.052670
      1.83466     14.17447     11.93536         0.068141      0.223830     -0.021575
      4.76298     12.42943     14.45910         0.076531     -0.135328     -0.040495
      7.29098      3.53363      2.38776         0.081879      0.173389     -0.052619
     10.23138      1.78735      4.90523         0.066564     -0.216140     -0.019221
      7.42509      3.53252      7.25241         0.075109      0.130682     -0.043599
     10.36673      1.78739      9.77018         0.072122     -0.229253     -0.034635
      7.56456      3.53329     12.11232         0.087634      0.147829     -0.017708
     10.50201      1.78785     14.63519         0.079197     -0.196970     -0.027153
      7.29632      8.86061      2.38584         0.096068      0.170298      0.003664
     10.23242      7.10091      4.90877         0.076487     -0.150223     -0.028698
      7.43248      8.86022      7.25232         0.075944      0.171524     -0.038682
     10.36904      7.10141      9.77010         0.092586     -0.173009     -0.004529
      7.57018      8.86093     12.11571         0.080486      0.157188     -0.030434
     10.50498      7.10167     14.63624         0.078436     -0.171425     -0.032961
      7.29412     14.17463      2.38635         0.073707      0.226914     -0.033092
     10.22637     12.42848      4.90554         0.088146     -0.143197     -0.017396
      7.42942     14.17413      7.25139         0.078296      0.197640     -0.026332
     10.36367     12.42830      9.77186         0.078724     -0.174621     -0.055562
      7.56928     14.17454     12.11240         0.066565      0.223383     -0.021758
     10.49755     12.42938     14.63621         0.075438     -0.131797     -0.042416
      1.46509      3.74732      3.97824        -0.068264     -0.075254      0.011775
      1.59513      1.80285      1.78869        -0.004080     -0.037726      0.017943
      4.25911      1.58037      1.63552        -0.121929      0.058255      0.006227
      4.53848      3.51717      4.30674         0.007170      0.084407      0.010101
     11.44877      0.58491      4.49764        -0.076917     -0.052115      0.052316
      2.77463      4.72964      1.79832        -0.056736      0.106202      0.059925
      0.10560      4.18682      1.37369         0.052517     -0.007271     -0.033587
      3.04027      1.13793      3.89379         0.071465      0.016621      0.015866
      1.59861      3.74276      8.84343        -0.085916     -0.066839      0.007797
      1.73179      1.80110      6.65028         0.009073     -0.029633      0.025440
      4.39661      1.57811      6.49746        -0.120059      0.061339     -0.019662
      4.67072      3.51735      9.17455         0.010478      0.090071      0.004717
     11.58363      0.58416      9.36070        -0.083747     -0.044935      0.054540
      2.90903      4.72762      6.66449        -0.049257      0.121996      0.056370
      0.24030      4.18536      6.23741         0.053355     -0.008845     -0.000138
      3.17718      1.13930      8.75657         0.068199      0.014576     -0.008744
      1.73938      3.74578     13.70387        -0.123320     -0.047263      0.018580
      1.87137      1.80213     11.51319         0.001774     -0.036161      0.024274
      4.53430      1.57845     11.36204        -0.087811      0.074019     -0.018379
      4.80941      3.51689     14.03493         0.061104      0.127812      0.026005
     11.72078      0.58809     14.22715        -0.061181     -0.115661      0.060812
      3.04751      4.72878     11.52308        -0.042275      0.137968      0.067350
      0.37800      4.18682     11.10218         0.037300     -0.005168     -0.021171
      3.31436      1.13858     13.62079         0.055475      0.008808     -0.004069
      1.47096      9.08387      3.97661        -0.107999     -0.095374     -0.012361
      1.61066      7.12980      1.78666        -0.018221     -0.059023      0.012953
      4.26843      6.87941      1.63442        -0.104200      0.093322      0.016526
      4.54695      8.83156      4.30607         0.001553      0.061479      0.027096
     11.45640      5.90888      4.49590        -0.068451     -0.117993      0.070750
      2.78469     10.05497      1.79644        -0.077380      0.096278      0.067551
      0.10802      9.51647      1.37567         0.045955     -0.007640     -0.022575
      3.04422      6.44498      3.89627         0.058039      0.010810     -0.018243
      1.60626      9.08264      8.84129        -0.103032     -0.094143      0.016526
      1.74569      7.13016      6.65095        -0.014530     -0.077055      0.012962
      4.40412      6.87684      6.49808        -0.122646      0.089213      0.013147
      4.68327      8.83223      9.17063        -0.023536      0.055556      0.011094
     11.59178      5.90675      9.35762        -0.077585     -0.094485      0.068466
      2.92252     10.05119      6.66180        -0.060349      0.142993      0.072106
      0.24669      9.51823      6.23790         0.053207     -0.014480     -0.005816
      3.18039      6.44555      8.75970         0.051808      0.010553     -0.017536
      1.74206      9.08549     13.70490        -0.119526     -0.091853      0.013339
      1.88490      7.13018     11.51324        -0.001539     -0.058903      0.026125
      4.54333      6.87847     11.36078        -0.103858      0.097027     -0.013895
      4.81822      8.83182     14.03498        -0.015685      0.073920      0.012769
     11.72960      5.91076     14.22265        -0.059223     -0.146439      0.074442
      3.05979     10.05293     11.52591        -0.070938      0.115535      0.069884
      0.38212      9.51711     11.10303         0.060581     -0.012966     -0.010911
      3.31928      6.44370     13.62187         0.053022      0.014441     -0.001595
      1.46202     14.38336      3.97817        -0.094969     -0.070792     -0.015764
      1.59830     12.44451      1.79042         0.013762     -0.088822      0.005412
      4.26094     12.21852      1.63636        -0.090496      0.065569      0.007077
      4.53348     14.15979      4.30608         0.000069      0.031463      0.026050
     11.44407     11.23331      4.49335        -0.041547     -0.136528      0.065682
      2.77660     15.37778      1.80005        -0.083445      0.046671      0.053715
      0.10469     14.82240      1.37266         0.065779     -0.012321     -0.012562
      3.04004     11.77477      3.89527         0.036639      0.004487     -0.022285
      1.59728     14.38175      8.84267        -0.122016     -0.059528      0.004159
      1.73697     12.44492      6.65138         0.055470     -0.123908      0.021671
      4.40131     12.21573      6.49700        -0.118991      0.049521      0.016710
      4.66783     14.15917      9.17261        -0.002893      0.032867      0.020789
     11.58181     11.23231      9.35925        -0.057648     -0.102949      0.059450
      2.91382     15.37392      6.66632        -0.064366      0.104340      0.057389
      0.24188     14.82343      6.23664         0.055349     -0.009524      0.001390
      3.17801     11.77496      8.75763         0.056629      0.008559     -0.027938
      1.73470     14.38388     13.70452        -0.117901     -0.061638     -0.017371
      1.87664     12.44492     11.51367         0.004749     -0.086393      0.007715
      4.53769     12.21394     11.36239        -0.065987      0.077290      0.006766
      4.80458     14.16073     14.03394         0.007393      0.029729      0.027016
     11.71602     11.23441     14.22506        -0.047336     -0.128776      0.058151
      3.05232     15.37670     11.52785        -0.077064      0.060256      0.054298
      0.37833     14.82443     11.10097         0.070872     -0.016408      0.009119
      3.31280     11.77646     13.62133         0.052733      0.008892      0.003105
      7.19956      3.74736      4.15532        -0.065339     -0.076493      0.009316
      7.32966      1.80279      1.96570        -0.003145     -0.036567      0.018775
      9.99374      1.58042      1.81255        -0.124581      0.056951      0.007557
     10.27301      3.51716      4.48377         0.008776      0.083494      0.011329
      5.71420      0.58502      4.32058        -0.077506     -0.057463      0.054925
      8.50919      4.72967      1.97534        -0.057572      0.104241      0.060259
      5.84018      4.18681      1.55055         0.052884     -0.007881     -0.027069
      8.77483      1.13797      4.07098         0.071141      0.015743      0.009913
      7.33311      3.74279      9.02063        -0.084256     -0.067660      0.004221
      7.46645      1.80104      6.82734         0.007097     -0.025839      0.025205
     10.13119      1.57808      6.67449        -0.118862      0.061224     -0.018638
     10.40533      3.51745      9.35145         0.011385      0.087761      0.006145
      5.84899      0.58404      9.18361        -0.084259     -0.039708      0.053379
      8.64368      4.72775      6.84160        -0.049691      0.119290      0.056206
      5.97485      4.18537      6.41434         0.055697     -0.010046      0.006318
      8.91179      1.13935      8.93364         0.068251      0.013936     -0.010678
      7.47400      3.74578     13.88093        -0.124391     -0.046947      0.016550
      7.60596      1.80208     11.69021        -0.000328     -0.034190      0.023784
     10.26884      1.57858     11.53907        -0.088002      0.073617     -0.017487
     10.54389      3.51691     14.21207         0.063353      0.129546      0.026644
      5.98625      0.58806     14.05013        -0.060954     -0.115496      0.060622
      8.78206      4.72885     11.70005        -0.042699      0.137504      0.068135
      6.11255      4.18688     11.27928         0.036785     -0.005002     -0.023235
      9.04897      1.13864     13.79778         0.053896      0.008413     -0.003175
      7.20556      9.08387      4.15371        -0.110199     -0.094611     -0.013987
      7.34518      7.12977      1.96369        -0.016284     -0.058300      0.014339
     10.00294      6.87940      1.81147        -0.103625      0.093454      0.017542
     10.28157      8.83168      4.48310         0.001132      0.058485      0.027579
      5.72180      5.90881      4.31892        -0.069213     -0.115214      0.069678
      8.51929     10.05495      1.97346        -0.077406      0.097848      0.068338
      5.84260      9.51648      1.55261         0.045966     -0.008114     -0.018010
      8.77874      6.44494      4.07325         0.060066      0.011969     -0.011073
      7.34065      9.08274      9.01835        -0.097000     -0.096466      0.014828
      7.48037      7.13002      6.82801        -0.017151     -0.071645      0.013039
     10.13863      6.87685      6.67511        -0.118526      0.090631      0.012195
     10.41775      8.83216      9.34768        -0.018234      0.057569      0.013625
      5.85713      5.90667      9.18059        -0.078032     -0.092116      0.067528
      8.65712     10.05122      6.83883        -0.061261      0.141624      0.072883
      5.98123      9.51825      6.41482         0.054833     -0.015556      0.000209
      8.91507      6.44562      8.93674         0.049683      0.009643     -0.018635
      7.47652      9.08558     13.88197        -0.117160     -0.093069      0.011483
      7.61951      7.13015     11.69023        -0.002084     -0.056830      0.026595
     10.27797      6.87848     11.53781        -0.105629      0.095772     -0.011025
     10.55277      8.83175     14.21200        -0.012217      0.077517      0.013896
      5.99504      5.91067     14.04555        -0.059247     -0.145095      0.073940
      8.79442     10.05293     11.70281        -0.072477      0.119728      0.073242
      6.11671      9.51712     11.27998         0.059809     -0.012933     -0.009973
      9.05388      6.44373     13.79896         0.051548      0.013898     -0.002213
      7.19644     14.38348      4.15525        -0.089448     -0.073618     -0.017471
      7.33287     12.44448      1.96747         0.013827     -0.087539      0.005709
      9.99551     12.21851      1.81332        -0.090294      0.065438      0.010106
     10.26812     14.15967      4.48311         0.001119      0.034421      0.025777
      5.70950     11.23319      4.31632        -0.043446     -0.130297      0.064562
      8.51115     15.37779      1.97711        -0.082833      0.045407      0.053261
      5.83928     14.82242      1.54969         0.066045     -0.012536     -0.011278
      8.77462     11.77474      4.07236         0.035629      0.004187     -0.024882
      7.33188     14.38174      9.01968        -0.123566     -0.058390      0.005517
      7.47143     12.44502      6.82839         0.059643     -0.126785      0.023932
     10.13598     12.21575      6.67405        -0.122868      0.048019      0.016801
     10.40241     14.15913      9.34966        -0.003007      0.036104      0.020110
      5.84721     11.23234      9.18219        -0.056394     -0.107642      0.060007
      8.64828     15.37387      6.84336        -0.061486      0.108168      0.057265
      5.97645     14.82346      6.41382         0.054402     -0.009124     -0.002745
      8.91265     11.77498      8.93477         0.055401      0.008349     -0.028572
      7.46925     14.38391     13.88164        -0.116347     -0.062263     -0.019316
      7.61123     12.44489     11.69072         0.003358     -0.082945      0.007631
     10.27224     12.21394     11.53931        -0.063680      0.078672      0.009324
     10.53912     14.16073     14.21101         0.008045      0.029130      0.027439
      5.98148     11.23429     14.04806        -0.049648     -0.124303      0.057857
      8.78690     15.37685     11.70489        -0.077228      0.057407      0.054070
      6.11288     14.82447     11.27794         0.073015     -0.017211      0.013519
      9.04741     11.77648     13.79838         0.052518      0.008984      0.003115
     11.57268      4.36510      4.99613        -0.008497      0.063446     -0.040318
      2.89614      0.95678      2.29927         0.055379      0.011019     -0.053889
     11.70668      4.36460      9.86045         0.017250      0.042469     -0.018580
      3.03360      0.95588      7.16124         0.039418     -0.010512     -0.044831
     11.84607      4.36638     14.72243        -0.001391      0.011453     -0.046379
      3.17246      0.95661     12.02578         0.009097      0.001712     -0.041800
     11.57199      9.69182      4.99655         0.028979      0.031921     -0.064767
      2.90071      6.27074      2.30052         0.043669     -0.029284     -0.034848
     11.70775      9.69131      9.86162         0.043010      0.027526     -0.039927
      3.03489      6.26956      7.16422         0.068716     -0.020405     -0.051072
     11.84205      9.69236     14.72519         0.062197      0.026835     -0.052166
      3.17547      6.27032     12.02649         0.025644     -0.040115     -0.067338
     11.56891     15.00544      4.99592         0.017667     -0.013428     -0.047900
      2.89955     11.59710      2.29942         0.020298     -0.039084     -0.022049
     11.70331     15.00530      9.86028         0.055677     -0.012803     -0.045681
      3.03889     11.59553      7.16142         0.001893     -0.016516     -0.041183
     11.84077     15.00581     14.72228         0.038490      0.022298     -0.043259
      3.17594     11.59673     12.02603        -0.005501     -0.066508     -0.040741
      5.83813      4.36511      4.81910        -0.010504      0.063183     -0.042406
      8.63068      0.95673      2.47628         0.057604      0.015338     -0.049330
      5.97205      4.36459      9.68334         0.017275      0.041598     -0.013667
      8.76819      0.95590      7.33824         0.039602     -0.012791     -0.042013
      6.11146      4.36634     14.54539         0.002159      0.011407     -0.052113
      8.90700      0.95669     12.20283         0.011247      0.001961     -0.043047
      5.83731      9.69189      4.81952         0.031653      0.025540     -0.068720
      8.63530      6.27069      2.47773         0.040273     -0.027422     -0.042351
      5.97317      9.69114      9.68446         0.042236      0.038533     -0.036465
      8.76957      6.26967      7.34124         0.065780     -0.020836     -0.047520
      6.10741      9.69230     14.54816         0.062809      0.026381     -0.052741
      8.91002      6.27037     12.20361         0.027682     -0.039915     -0.069541
      5.83438     15.00525      4.81884         0.013049     -0.002447     -0.042947
      8.63414     11.59714      2.47645         0.019647     -0.041834     -0.020951
      5.96872     15.00537      9.68326         0.056308     -0.018747     -0.049381
      8.77343     11.59549      7.33860         0.002573     -0.011153     -0.045923
      6.10622     15.00578     14.54523         0.037765      0.022723     -0.043316
      8.91058     11.59696     12.20308        -0.008322     -0.076896     -0.042783
 -----------------------------------------------------------------------------------
    total drift:                                0.587932      0.006397     -2.418612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.68212873 eV

  energy  without entropy=    -2067.68212871  energy(sigma->0) =    -2067.68212872

 d Force = 0.2535380E-01[ 0.239E-01, 0.268E-01]  d Energy = 0.2613834E-01-0.785E-03
 d Force =-0.1668551E+02[-0.167E+02,-0.167E+02]  d Ewald  =-0.1880539E+02 0.212E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8817: real time      2.8832


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.026138  1 .order   -0.028285   -0.029553   -0.027018
  (g-gl).g = 0.196E+00      g.g   = 0.183E+00  gl.gl    = 0.133E+00
 g(Force)  = 0.170E+00   g(Stress)= 0.127E-01 ortho     =-0.108E-01
 gamma     =   1.48169
 trial     =   0.17734
 opt step  =   0.70935  (harmonic =   2.06776) maximal distance =0.01045022
 next E    = -2067.828282   (d E  =  -0.17229)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1400
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23740.36 KBytes
  max/ min on nodes  :       5935.34       5934.94

    ORTHCH:  cpu time      0.8407: real time      0.8413
     LOOP+:  cpu time     88.7163: real time     88.9458


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1096: real time      1.1101
    SETDIJ:  cpu time      1.8011: real time      1.8020
     EDDAV:  cpu time     11.6033: real time     11.6126
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.3490: real time      0.3491
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8667: real time     14.8775

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2692781E-01  (-0.3014639E+01)
 number of electron    1296.0000014 magnetization     144.0000001
 augmentation part      230.4458663 magnetization     101.6773558

 Broyden mixing:
  rms(total) = 0.22513E+00    rms(broyden)= 0.22468E+00
  rms(prec ) = 0.22960E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28813.62776479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.74450465
  PAW double counting   =    188852.64561365  -189727.43721951
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7896.22346994
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.65513435 eV

  energy without entropy =    -2067.65513435  energy(sigma->0) =    -2067.65513435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1229: real time      1.1398
    SETDIJ:  cpu time      1.7534: real time      1.7544
    EDDIAG:  cpu time      2.2983: real time      2.3002
  RMM-DIIS:  cpu time      8.4842: real time      8.4922
    ORTHCH:  cpu time      0.6509: real time      0.6510
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3427: real time      0.3434
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.6548: real time     14.6834

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.6312648E-01  (-0.6046023E-01)
 number of electron    1296.0000014 magnetization     144.0000000
 augmentation part      230.5532832 magnetization     101.6619382

 Broyden mixing:
  rms(total) = 0.16947E+00    rms(broyden)= 0.16942E+00
  rms(prec ) = 0.17227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  0.5763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28824.22911052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.48863096
  PAW double counting   =    189030.80419459  -189905.48341150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7886.54176595
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.71826083 eV

  energy without entropy =    -2067.71826082  energy(sigma->0) =    -2067.71826083


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1376
    SETDIJ:  cpu time      1.7596: real time      1.7601
    EDDIAG:  cpu time      2.3239: real time      2.3255
  RMM-DIIS:  cpu time      8.6192: real time      8.6271
    ORTHCH:  cpu time      0.6772: real time      0.6780
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.3651: real time      0.3651
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8744: real time     14.9003

 eigenvalue-minimisations  :  3692
 total energy-change (2. order) :-0.2368389E-01  (-0.1285559E-01)
 number of electron    1296.0000014 magnetization     143.9999999
 augmentation part      230.3917971 magnetization     101.6718936

 Broyden mixing:
  rms(total) = 0.11132E+00    rms(broyden)= 0.11130E+00
  rms(prec ) = 0.11365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5771
  0.7472  0.4070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28827.73049633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.34366055
  PAW double counting   =    189085.46786933  -189960.70137898
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7882.36480088
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74194472 eV

  energy without entropy =    -2067.74194472  energy(sigma->0) =    -2067.74194472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1255: real time      1.1394
    SETDIJ:  cpu time      1.7582: real time      1.7587
    EDDIAG:  cpu time      2.3150: real time      2.3174
  RMM-DIIS:  cpu time      8.8453: real time      8.8536
    ORTHCH:  cpu time      0.6330: real time      0.6330
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3456: real time      0.3456
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0253: real time     15.0505

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.9691782E-03  (-0.2172759E-02)
 number of electron    1296.0000014 magnetization     143.9999998
 augmentation part      230.4632738 magnetization     101.6536180

 Broyden mixing:
  rms(total) = 0.67143E-01    rms(broyden)= 0.67126E-01
  rms(prec ) = 0.69123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  1.0256  0.6651  0.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28828.75304908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.50580783
  PAW double counting   =    189111.76175198  -189986.77820818
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7881.72241805
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74291390 eV

  energy without entropy =    -2067.74291389  energy(sigma->0) =    -2067.74291390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1311: real time      1.1388
    SETDIJ:  cpu time      1.7575: real time      1.7581
    EDDIAG:  cpu time      2.3599: real time      2.3619
  RMM-DIIS:  cpu time      8.6072: real time      8.6149
    ORTHCH:  cpu time      0.6292: real time      0.6299
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3470: real time      0.3470
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8344: real time     14.8531

 eigenvalue-minimisations  :  3685
 total energy-change (2. order) : 0.8745765E-04  (-0.6555855E-03)
 number of electron    1296.0000014 magnetization     143.9999997
 augmentation part      230.4056205 magnetization     101.6573437

 Broyden mixing:
  rms(total) = 0.44559E-01    rms(broyden)= 0.44544E-01
  rms(prec ) = 0.45617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  1.6434  0.8007  0.5548  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28829.47219648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.40744044
  PAW double counting   =    189133.68164784  -190008.84957664
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7880.75334319
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74282644 eV

  energy without entropy =    -2067.74282644  energy(sigma->0) =    -2067.74282644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1380
    SETDIJ:  cpu time      1.7520: real time      1.7529
    EDDIAG:  cpu time      2.3449: real time      2.3468
  RMM-DIIS:  cpu time      8.4992: real time      8.5065
    ORTHCH:  cpu time      0.6386: real time      0.6392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3414: real time      0.3414
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7004: real time     14.7277

 eigenvalue-minimisations  :  3603
 total energy-change (2. order) : 0.1821746E-03  (-0.2841862E-03)
 number of electron    1296.0000014 magnetization     143.9999996
 augmentation part      230.4346820 magnetization     101.6501322

 Broyden mixing:
  rms(total) = 0.19314E-01    rms(broyden)= 0.19286E-01
  rms(prec ) = 0.19683E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9534
  2.0333  1.1903  0.6934  0.5345  0.3152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28829.21636753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.43057880
  PAW double counting   =    189142.74929699  -190017.79552154
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7881.15383258
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74264427 eV

  energy without entropy =    -2067.74264426  energy(sigma->0) =    -2067.74264426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1288: real time      1.1378
    SETDIJ:  cpu time      1.7531: real time      1.7539
    EDDIAG:  cpu time      2.4306: real time      2.4323
  RMM-DIIS:  cpu time      8.2350: real time      8.2428
    ORTHCH:  cpu time      0.6545: real time      0.6545
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3476: real time      0.3483
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.5525: real time     14.5725

 eigenvalue-minimisations  :  3402
 total energy-change (2. order) :-0.1225346E-03  (-0.1063413E-03)
 number of electron    1296.0000014 magnetization     143.9999996
 augmentation part      230.4283848 magnetization     101.6505435

 Broyden mixing:
  rms(total) = 0.11168E-01    rms(broyden)= 0.11124E-01
  rms(prec ) = 0.11269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  2.0964  1.3906  0.7477  0.6310  0.4614  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28828.95829587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.37960309
  PAW double counting   =    189143.44368515  -190018.47430034
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7881.37666042
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74276680 eV

  energy without entropy =    -2067.74276680  energy(sigma->0) =    -2067.74276680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1392
    SETDIJ:  cpu time      1.7584: real time      1.7593
    EDDIAG:  cpu time      2.3360: real time      2.3374
  RMM-DIIS:  cpu time      7.0257: real time      7.0323
    ORTHCH:  cpu time      0.6362: real time      0.6368
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     12.8800: real time     12.9056

 eigenvalue-minimisations  :  2677
 total energy-change (2. order) :-0.7614828E-04  (-0.3155994E-04)
 number of electron    1296.0000014 magnetization     143.9999996
 augmentation part      230.4283848 magnetization     101.6505435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3274.97227368
  Ewald energy   TEWEN  =    -60437.03110665
  -Hartree energ DENC   =    -28828.93658947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.38045144
  PAW double counting   =    189143.10352001  -190018.16544443
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7881.36798209
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.74284295 eV

  energy without entropy =    -2067.74284294  energy(sigma->0) =    -2067.74284295


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6427       2 -54.6411       3 -54.6400       4 -54.6426       5 -54.6391
       6 -54.6364       7 -54.6423       8 -54.6402       9 -54.6392      10 -54.6429
      11 -54.6403      12 -54.6392      13 -54.6425      14 -54.6390      15 -54.6365
      16 -54.6429      17 -54.6412      18 -54.6400      19 -54.6427      20 -54.6412
      21 -54.6401      22 -54.6426      23 -54.6390      24 -54.6362      25 -54.6422
      26 -54.6401      27 -54.6392      28 -54.6426      29 -54.6403      30 -54.6389
      31 -54.6426      32 -54.6390      33 -54.6365      34 -54.6428      35 -54.6414
      36 -54.6400      37 -76.9933      38 -76.9027      39 -76.9884      40 -76.9115
      41 -77.2536      42 -77.2573      43 -76.8000      44 -76.7994      45 -76.9877
      46 -76.8886      47 -76.9803      48 -76.9143      49 -77.2483      50 -77.2548
      51 -76.8116      52 -76.7972      53 -76.9809      54 -76.8943      55 -76.9885
      56 -76.9025      57 -77.2470      58 -77.2566      59 -76.8111      60 -76.8089
      61 -76.9916      62 -76.9062      63 -77.0014      64 -76.8995      65 -77.2650
      66 -77.2641      67 -76.8065      68 -76.8026      69 -77.0019      70 -76.9063
      71 -76.9957      72 -76.9080      73 -77.2635      74 -77.2622      75 -76.8044
      76 -76.8043      77 -76.9967      78 -76.8997      79 -76.9925      80 -76.9063
      81 -77.2617      82 -77.2651      83 -76.8020      84 -76.8055      85 -76.9882
      86 -76.9131      87 -76.9865      88 -76.8942      89 -77.2575      90 -77.2485
      91 -76.7975      92 -76.8118      93 -76.9887      94 -76.9033      95 -76.9822
      96 -76.9002      97 -77.2574      98 -77.2474      99 -76.8098     100 -76.7986
     101 -76.9819     102 -76.9127     103 -76.9917     104 -76.8888     105 -77.2557
     106 -77.2534     107 -76.7990     108 -76.8125     109 -76.9933     110 -76.9019
     111 -76.9882     112 -76.9113     113 -77.2524     114 -77.2573     115 -76.8005
     116 -76.7995     117 -76.9867     118 -76.8875     119 -76.9808     120 -76.9135
     121 -77.2486     122 -77.2545     123 -76.8112     124 -76.7972     125 -76.9800
     126 -76.8940     127 -76.9888     128 -76.9022     129 -77.2475     130 -77.2562
     131 -76.8111     132 -76.8101     133 -76.9908     134 -76.9053     135 -77.0022
     136 -76.8991     137 -77.2652     138 -77.2632     139 -76.8069     140 -76.8026
     141 -77.0029     142 -76.9058     143 -76.9968     144 -76.9067     145 -77.2642
     146 -77.2619     147 -76.8042     148 -76.8054     149 -76.9967     150 -76.8985
     151 -76.9928     152 -76.9061     153 -77.2621     154 -77.2639     155 -76.8027
     156 -76.8063     157 -76.9884     158 -76.9131     159 -76.9877     160 -76.8943
     161 -77.2574     162 -77.2489     163 -76.7983     164 -76.8119     165 -76.9886
     166 -76.9032     167 -76.9811     168 -76.9016     169 -77.2573     170 -77.2482
     171 -76.8100     172 -76.7991     173 -76.9814     174 -76.9125     175 -76.9934
     176 -76.8888     177 -77.2555     178 -77.2536     179 -76.7991     180 -76.8129
     181 -89.9004     182 -89.8928     183 -89.9003     184 -89.9016     185 -89.9202
     186 -89.8920     187 -89.9015     188 -89.8969     189 -89.8966     190 -89.9006
     191 -89.9012     192 -89.9006     193 -89.8911     194 -89.9013     195 -89.8930
     196 -89.9179     197 -89.9023     198 -89.8996     199 -89.8993     200 -89.8934
     201 -89.8997     202 -89.9013     203 -89.9194     204 -89.8912     205 -89.9009
     206 -89.8965     207 -89.8952     208 -89.8991     209 -89.8997     210 -89.9006
     211 -89.8910     212 -89.9016     213 -89.8928     214 -89.9191     215 -89.9018
     216 -89.8998



 E-fermi :   1.1812     XC(G=0): -10.3368     alpha+bet : -9.3612

 Fermi energy:         1.1811930453

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6530      1.00000
      2     -19.5087      1.00000
      3     -19.5018      1.00000
      4     -19.4846      1.00000
      5     -19.4745      1.00000
      6     -19.4074      1.00000
      7     -19.4073      1.00000
      8     -19.3662      1.00000
      9     -19.3586      1.00000
     10     -19.3545      1.00000
     11     -19.3510      1.00000
     12     -19.3499      1.00000
     13     -19.3498      1.00000
     14     -19.3349      1.00000
     15     -19.3347      1.00000
     16     -19.3301      1.00000
     17     -19.3300      1.00000
     18     -19.2886      1.00000
     19     -19.2883      1.00000
     20     -19.2699      1.00000
     21     -19.2694      1.00000
     22     -19.2623      1.00000
     23     -19.2621      1.00000
     24     -19.2283      1.00000
     25     -19.2278      1.00000
     26     -19.2208      1.00000
     27     -19.2206      1.00000
     28     -19.2041      1.00000
     29     -19.2004      1.00000
     30     -19.1951      1.00000
     31     -19.1893      1.00000
     32     -19.1870      1.00000
     33     -19.1821      1.00000
     34     -19.1744      1.00000
     35     -19.1725      1.00000
     36     -19.1320      1.00000
     37     -18.3355      1.00000
     38     -18.3343      1.00000
     39     -18.3189      1.00000
     40     -18.3182      1.00000
     41     -18.3162      1.00000
     42     -18.3142      1.00000
     43     -18.2593      1.00000
     44     -18.2496      1.00000
     45     -18.2493      1.00000
     46     -18.2462      1.00000
     47     -18.2461      1.00000
     48     -18.2389      1.00000
     49     -18.2386      1.00000
     50     -18.2357      1.00000
     51     -18.2356      1.00000
     52     -18.2229      1.00000
     53     -18.2228      1.00000
     54     -18.2192      1.00000
     55     -18.2190      1.00000
     56     -18.2044      1.00000
     57     -18.2008      1.00000
     58     -18.1598      1.00000
     59     -18.1595      1.00000
     60     -18.1575      1.00000
     61     -18.1543      1.00000
     62     -18.1541      1.00000
     63     -18.1535      1.00000
     64     -18.1335      1.00000
     65     -18.1333      1.00000
     66     -18.1120      1.00000
     67     -18.1119      1.00000
     68     -18.0672      1.00000
     69     -18.0645      1.00000
     70     -18.0512      1.00000
     71     -18.0511      1.00000
     72     -18.0481      1.00000
     73     -18.0422      1.00000
     74     -18.0073      1.00000
     75     -18.0072      1.00000
     76     -18.0058      1.00000
     77     -18.0056      1.00000
     78     -18.0040      1.00000
     79     -17.9962      1.00000
     80     -17.9783      1.00000
     81     -17.9757      1.00000
     82     -17.9756      1.00000
     83     -17.9747      1.00000
     84     -17.9719      1.00000
     85     -17.9718      1.00000
     86     -17.9583      1.00000
     87     -17.9581      1.00000
     88     -17.9551      1.00000
     89     -17.9525      1.00000
     90     -17.9492      1.00000
     91     -17.9490      1.00000
     92     -17.9490      1.00000
     93     -17.9467      1.00000
     94     -17.9466      1.00000
     95     -17.9464      1.00000
     96     -17.9295      1.00000
     97     -17.9287      1.00000
     98     -17.9286      1.00000
     99     -17.9260      1.00000
    100     -17.9238      1.00000
    101     -17.9230      1.00000
    102     -17.9229      1.00000
    103     -17.9205      1.00000
    104     -17.9169      1.00000
    105     -17.9146      1.00000
    106     -17.9067      1.00000
    107     -17.9056      1.00000
    108     -17.9014      1.00000
    109     -17.9012      1.00000
    110     -17.9007      1.00000
    111     -17.8964      1.00000
    112     -17.8962      1.00000
    113     -17.8874      1.00000
    114     -17.8847      1.00000
    115     -17.8843      1.00000
    116     -17.8828      1.00000
    117     -17.8795      1.00000
    118     -17.8765      1.00000
    119     -17.8702      1.00000
    120     -17.8680      1.00000
    121     -17.8666      1.00000
    122     -17.8657      1.00000
    123     -17.8642      1.00000
    124     -17.8607      1.00000
    125     -17.8579      1.00000
    126     -17.8573      1.00000
    127     -17.8566      1.00000
    128     -17.8557      1.00000
    129     -17.8552      1.00000
    130     -17.8535      1.00000
    131     -17.8534      1.00000
    132     -17.8529      1.00000
    133     -17.8528      1.00000
    134     -17.8349      1.00000
    135     -17.8347      1.00000
    136     -17.8119      1.00000
    137     -17.8119      1.00000
    138     -17.8086      1.00000
    139     -17.8085      1.00000
    140     -17.8016      1.00000
    141     -17.8013      1.00000
    142     -17.7967      1.00000
    143     -17.7958      1.00000
    144     -17.7614      1.00000
    145      -6.7888      1.00000
    146      -6.7839      1.00000
    147      -6.7424      1.00000
    148      -6.7376      1.00000
    149      -6.7328      1.00000
    150      -6.7325      1.00000
    151      -6.7319      1.00000
    152      -6.7314      1.00000
    153      -6.7287      1.00000
    154      -6.7269      1.00000
    155      -6.7092      1.00000
    156      -6.7090      1.00000
    157      -6.7036      1.00000
    158      -6.6987      1.00000
    159      -6.6985      1.00000
    160      -6.6896      1.00000
    161      -6.6879      1.00000
    162      -6.6861      1.00000
    163      -6.6827      1.00000
    164      -6.6416      1.00000
    165      -6.6414      1.00000
    166      -6.6406      1.00000
    167      -6.6381      1.00000
    168      -6.6277      1.00000
    169      -6.6275      1.00000
    170      -6.6199      1.00000
    171      -6.6198      1.00000
    172      -6.5802      1.00000
    173      -6.5423      1.00000
    174      -6.5421      1.00000
    175      -6.5365      1.00000
    176      -6.5351      1.00000
    177      -6.5349      1.00000
    178      -6.5326      1.00000
    179      -6.5265      1.00000
    180      -6.5265      1.00000
    181      -5.6100      1.00000
    182      -5.6098      1.00000
    183      -5.6087      1.00000
    184      -5.6085      1.00000
    185      -5.5130      1.00000
    186      -5.5118      1.00000
    187      -5.5115      1.00000
    188      -5.5091      1.00000
    189      -5.5083      1.00000
    190      -5.5075      1.00000
    191      -5.4975      1.00000
    192      -5.4974      1.00000
    193      -5.4398      1.00000
    194      -5.4356      1.00000
    195      -5.4355      1.00000
    196      -5.4321      1.00000
    197      -5.4150      1.00000
    198      -5.4148      1.00000
    199      -5.4104      1.00000
    200      -5.4102      1.00000
    201      -5.3992      1.00000
    202      -5.3991      1.00000
    203      -5.3971      1.00000
    204      -5.3965      1.00000
    205      -5.3964      1.00000
    206      -5.3954      1.00000
    207      -5.3857      1.00000
    208      -5.3851      1.00000
    209      -5.3836      1.00000
    210      -5.3809      1.00000
    211      -5.3781      1.00000
    212      -5.3515      1.00000
    213      -5.3515      1.00000
    214      -5.3390      1.00000
    215      -5.3387      1.00000
    216      -5.3349      1.00000
    217      -5.3344      1.00000
    218      -5.3156      1.00000
    219      -5.3154      1.00000
    220      -5.3055      1.00000
    221      -5.3055      1.00000
    222      -5.3030      1.00000
    223      -5.3027      1.00000
    224      -5.2786      1.00000
    225      -5.2694      1.00000
    226      -5.2693      1.00000
    227      -5.2598      1.00000
    228      -5.2546      1.00000
    229      -5.2525      1.00000
    230      -5.2456      1.00000
    231      -5.2452      1.00000
    232      -5.2424      1.00000
    233      -5.2410      1.00000
    234      -5.1570      1.00000
    235      -5.1562      1.00000
    236      -5.1545      1.00000
    237      -5.1503      1.00000
    238      -5.1392      1.00000
    239      -5.1389      1.00000
    240      -5.1312      1.00000
    241      -5.1309      1.00000
    242      -5.1260      1.00000
    243      -5.1258      1.00000
    244      -5.1214      1.00000
    245      -5.1213      1.00000
    246      -5.1211      1.00000
    247      -5.1187      1.00000
    248      -5.1185      1.00000
    249      -5.0773      1.00000
    250      -5.0772      1.00000
    251      -5.0570      1.00000
    252      -5.0550      1.00000
    253      -5.0039      1.00000
    254      -4.9957      1.00000
    255      -4.9610      1.00000
    256      -4.9608      1.00000
    257      -4.9556      1.00000
    258      -4.9554      1.00000
    259      -4.9541      1.00000
    260      -4.9538      1.00000
    261      -4.9297      1.00000
    262      -4.9294      1.00000
    263      -4.9283      1.00000
    264      -4.8959      1.00000
    265      -4.8952      1.00000
    266      -4.8921      1.00000
    267      -4.8898      1.00000
    268      -4.8795      1.00000
    269      -4.8738      1.00000
    270      -4.8706      1.00000
    271      -4.8705      1.00000
    272      -4.8502      1.00000
    273      -4.8439      1.00000
    274      -4.8386      1.00000
    275      -4.8383      1.00000
    276      -4.8328      1.00000
    277      -4.8327      1.00000
    278      -4.8137      1.00000
    279      -4.8111      1.00000
    280      -4.8102      1.00000
    281      -4.8049      1.00000
    282      -4.8012      1.00000
    283      -4.7955      1.00000
    284      -4.6947      1.00000
    285      -4.6357      1.00000
    286      -4.6354      1.00000
    287      -4.6343      1.00000
    288      -4.6341      1.00000
    289      -4.5335      1.00000
    290      -4.5307      1.00000
    291      -4.5292      1.00000
    292      -4.5281      1.00000
    293      -4.4535      1.00000
    294      -4.4534      1.00000
    295      -4.4497      1.00000
    296      -4.4496      1.00000
    297      -4.4425      1.00000
    298      -4.4396      1.00000
    299      -4.3948      1.00000
    300      -4.3947      1.00000
    301      -4.3915      1.00000
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 Fermi energy:         1.1811930453

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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    584       2.7449      0.00000
    585       2.7707      0.00000
    586       2.7709      0.00000
    587       2.7769      0.00000
    588       2.7793      0.00000
    589       2.7804      0.00000
    590       2.7817      0.00000
    591       2.7826      0.00000
    592       2.7829      0.00000
    593       2.7853      0.00000
    594       2.7862      0.00000
    595       2.7882      0.00000
    596       2.7897      0.00000
    597       2.8072      0.00000
    598       2.8072      0.00000
    599       2.8078      0.00000
    600       2.8078      0.00000
    601       2.8172      0.00000
    602       2.8174      0.00000
    603       2.8176      0.00000
    604       2.8213      0.00000
    605       2.8214      0.00000
    606       2.8244      0.00000
    607       2.8246      0.00000
    608       2.8462      0.00000
    609       2.8482      0.00000
    610       2.8506      0.00000
    611       2.8507      0.00000
    612       2.8521      0.00000
    613       2.8522      0.00000
    614       2.8529      0.00000
    615       2.8530      0.00000
    616       2.8579      0.00000
    617       2.8581      0.00000
    618       2.8674      0.00000
    619       2.9277      0.00000
    620       2.9280      0.00000
    621       2.9293      0.00000
    622       2.9298      0.00000
    623       2.9591      0.00000
    624       2.9605      0.00000
    625       2.9954      0.00000
    626       2.9956      0.00000
    627       2.9979      0.00000
    628       2.9984      0.00000
    629       3.0060      0.00000
    630       3.0076      0.00000
    631       3.0173      0.00000
    632       3.0586      0.00000
    633       3.0616      0.00000
    634       3.0692      0.00000
    635       3.0692      0.00000
    636       3.0722      0.00000
    637       3.0722      0.00000
    638       3.0809      0.00000
    639       3.0811      0.00000
    640       3.0818      0.00000
    641       3.0819      0.00000
    642       3.0869      0.00000
    643       3.0870      0.00000
    644       3.1338      0.00000
    645       3.1369      0.00000
    646       3.1371      0.00000
    647       3.1786      0.00000
    648       3.1787      0.00000
    649       3.3268      0.00000
    650       3.3475      0.00000
    651       3.3490      0.00000
    652       3.4105      0.00000
    653       3.4133      0.00000
    654       3.4548      0.00000
    655       3.4548      0.00000
    656       3.4594      0.00000
    657       3.4595      0.00000
    658       3.4647      0.00000
    659       3.4648      0.00000
    660       3.4822      0.00000
    661       3.4823      0.00000
    662       3.4855      0.00000
    663       3.4857      0.00000
    664       3.4972      0.00000
    665       3.4990      0.00000
    666       3.5000      0.00000
    667       3.5003      0.00000
    668       3.5022      0.00000
    669       3.5024      0.00000
    670       3.5026      0.00000
    671       3.5045      0.00000
    672       3.5051      0.00000
    673       3.5052      0.00000
    674       3.5053      0.00000
    675       3.5063      0.00000
    676       3.5064      0.00000
    677       3.5306      0.00000
    678       3.5307      0.00000
    679       3.5651      0.00000
    680       3.5651      0.00000
    681       3.5658      0.00000
    682       3.5659      0.00000
    683       3.5740      0.00000
    684       3.5745      0.00000
    685       3.5756      0.00000
    686       3.5770      0.00000
    687       3.5771      0.00000
    688       3.5801      0.00000
    689       3.5801      0.00000
    690       3.5836      0.00000
    691       3.5836      0.00000
    692       3.5938      0.00000
    693       3.6018      0.00000
    694       3.6303      0.00000
    695       3.6304      0.00000
    696       3.6337      0.00000
    697       3.6338      0.00000
    698       3.6466      0.00000
    699       3.6524      0.00000
    700       3.6526      0.00000
    701       3.6544      0.00000
    702       3.6580      0.00000
    703       3.6750      0.00000
    704       3.6784      0.00000
    705       3.6839      0.00000
    706       3.6840      0.00000
    707       3.6855      0.00000
    708       3.6859      0.00000
    709       3.7037      0.00000
    710       3.7038      0.00000
    711       3.7077      0.00000
    712       3.7078      0.00000
    713       3.7328      0.00000
    714       3.7329      0.00000
    715       3.7346      0.00000
    716       3.7347      0.00000
    717       3.7453      0.00000
    718       3.7468      0.00000
    719       3.7566      0.00000
    720       3.7572      0.00000
    721       3.7597      0.00000
    722       3.7611      0.00000
    723       3.7758      0.00000
    724       3.7759      0.00000
    725       3.7835      0.00000
    726       3.7835      0.00000
    727       3.7887      0.00000
    728       3.7887      0.00000
    729       3.8195      0.00000
    730       3.8240      0.00000
    731       3.8256      0.00000
    732       3.8279      0.00000
    733       3.8280      0.00000
    734       3.8282      0.00000
    735       3.8286      0.00000
    736       3.8319      0.00000
    737       3.8516      0.00000
    738       3.8519      0.00000
    739       3.8572      0.00000
    740       3.8574      0.00000
    741       3.8672      0.00000
    742       3.8701      0.00000
    743       3.8731      0.00000
    744       3.8756      0.00000
    745       3.8954      0.00000
    746       3.8966      0.00000
    747       3.8967      0.00000
    748       3.9323      0.00000
    749       3.9342      0.00000
    750       3.9358      0.00000
    751       3.9360      0.00000
    752       3.9364      0.00000
    753       3.9367      0.00000
    754       3.9878      0.00000
    755       3.9899      0.00000
    756       4.0461      0.00000
    757       7.0046      0.00000
    758       8.0829      0.00000
    759       8.0909      0.00000
    760       8.1707      0.00000
    761       8.1766      0.00000
    762       8.7374      0.00000
    763       8.7375      0.00000
    764       8.9969      0.00000
    765       9.0023      0.00000
    766       9.0045      0.00000
    767       9.0121      0.00000
    768       9.2641      0.00000
    769       9.2642      0.00000
    770       9.3995      0.00000
    771       9.3995      0.00000
    772       9.4066      0.00000
    773       9.4068      0.00000
    774       9.5167      0.00000
    775       9.5169      0.00000
    776       9.7858      0.00000
    777       9.7860      0.00000
    778       9.7903      0.00000
    779       9.7906      0.00000
    780       9.9638      0.00000
    781       9.9640      0.00000
    782       9.9723      0.00000
    783       9.9726      0.00000
    784      10.1263      0.00000
    785      10.1353      0.00000
    786      10.1689      0.00000
    787      10.1786      0.00000
    788      10.3407      0.00000
    789      10.3488      0.00000
    790      10.3493      0.00000
    791      10.3557      0.00000
    792      10.6620      0.00000
    793      10.6670      0.00000
    794      10.6695      0.00000
    795      10.6733      0.00000
    796      11.0149      0.00000
    797      11.0151      0.00000
    798      11.0190      0.00000
    799      11.0191      0.00000
    800      11.0206      0.00000
    801      11.0263      0.00000
    802      11.0317      0.00000
    803      11.1022      0.00000
    804      11.1031      0.00000
    805      11.1063      0.00000
    806      11.1095      0.00000
    807      11.1670      0.00000
    808      11.1673      0.00000
    809      11.1712      0.00000
    810      11.1713      0.00000
    811      11.1975      0.00000
    812      11.2010      0.00000
    813      11.2017      0.00000
    814      11.2019      0.00000
    815      11.2104      0.00000
    816      11.2108      0.00000
    817      11.2866      0.00000
    818      11.2914      0.00000
    819      11.3089      0.00000
    820      11.3126      0.00000
    821      11.3149      0.00000
    822      11.3159      0.00000
    823      11.3683      0.00000
    824      11.3686      0.00000
    825      11.3715      0.00000
    826      11.3718      0.00000
    827      11.4035      0.00000
    828      11.4071      0.00000
    829      11.4074      0.00000
    830      11.4077      0.00000
    831      11.4102      0.00000
    832      11.4130      0.00000
    833      11.4381      0.00000
    834      11.4835      0.00000
    835      11.4836      0.00000
    836      11.5518      0.00000
    837      11.5524      0.00000
    838      11.5971      0.00000
    839      11.6119      0.00000
    840      11.6121      0.00000
    841      11.6417      0.00000
    842      11.6420      0.00000
    843      11.6455      0.00000
    844      11.6457      0.00000
    845      11.6590      0.00000
    846      11.6623      0.00000
    847      11.6657      0.00000
    848      11.6738      0.00000
    849      11.6813      0.00000
    850      11.6824      0.00000
    851      11.7732      0.00000
    852      11.7748      0.00000
    853      11.7809      0.00000
    854      11.7886      0.00000
    855      11.7893      0.00000
    856      11.7898      0.00000
    857      11.8282      0.00000
    858      11.8283      0.00000
    859      11.8350      0.00000
    860      11.8351      0.00000
    861      11.8403      0.00000
    862      11.8405      0.00000
    863      11.8489      0.00000
    864      11.8491      0.00000
    865      11.8669      0.00000
    866      11.8758      0.00000
    867      11.8771      0.00000
    868      11.8782      0.00000
    869      11.9419      0.00000
    870      11.9457      0.00000
    871      11.9612      0.00000
    872      12.0247      0.00000
    873      12.0291      0.00000
    874      12.0798      0.00000
    875      12.0802      0.00000
    876      12.1401      0.00000
    877      12.1404      0.00000
    878      12.2339      0.00000
    879      12.2609      0.00000
    880      12.2611      0.00000
    881      12.2646      0.00000
    882      12.2647      0.00000
    883      12.2820      0.00000
    884      12.2864      0.00000
    885      12.4217      0.00000
    886      12.4218      0.00000
    887      12.5412      0.00000
    888      12.5772      0.00000
    889      12.5777      0.00000
    890      12.6381      0.00000
    891      12.6501      0.00000
    892      12.6587      0.00000
    893      12.6608      0.00000
    894      12.6679      0.00000
    895      12.6790      0.00000
    896      12.7022      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.605  -0.066  -0.091  -0.048  -0.128 -10.998  -0.063  -0.088
 -0.066 -10.886   0.076  -0.136  -0.011  -0.063 -11.270   0.073
 -0.091   0.076 -10.494   0.043   0.118  -0.088   0.073 -10.891
 -0.048  -0.136   0.043 -10.703   0.058  -0.047  -0.132   0.042
 -0.128  -0.011   0.118   0.058 -10.660  -0.124  -0.011   0.114
-10.998  -0.063  -0.088  -0.047  -0.124 -11.353  -0.061  -0.084
 -0.063 -11.270   0.073  -0.132  -0.011  -0.061 -11.615   0.071
 -0.088   0.073 -10.891   0.042   0.114  -0.084   0.071 -11.249
 -0.047  -0.132   0.042 -11.093   0.057  -0.045  -0.128   0.041
 -0.124  -0.011   0.114   0.057 -11.051  -0.120  -0.011   0.111
 -0.002   0.003   0.004   0.006   0.003  -0.003   0.003   0.003
 -0.004   0.007   0.008   0.012   0.005  -0.005   0.007   0.007
  0.025  -0.022   0.010   0.009   0.040   0.025  -0.022   0.010
  0.009   0.013   0.051  -0.006  -0.003   0.009   0.013   0.051
  0.036   0.009  -0.013  -0.028  -0.007   0.036   0.009  -0.014
  0.028  -0.029   0.013   0.013   0.052   0.029  -0.030   0.013
  0.013   0.017   0.064  -0.008  -0.004   0.013   0.017   0.064
  0.046   0.013  -0.014  -0.038  -0.012   0.046   0.013  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.650   0.056   0.249   0.118   0.075  -8.148   0.055   0.241
  0.056  -7.489  -0.060  -0.012   0.006   0.055  -7.992  -0.058
  0.249  -0.060  -7.813   0.001  -0.185   0.241  -0.058  -8.306
  0.118  -0.012   0.001  -7.534  -0.102   0.114  -0.011   0.001
  0.075   0.006  -0.185  -0.102  -7.587   0.073   0.006  -0.179
 -8.148   0.055   0.241   0.114   0.073  -8.603   0.053   0.233
  0.055  -7.992  -0.058  -0.011   0.006   0.053  -8.452  -0.056
  0.241  -0.058  -8.306   0.001  -0.179   0.233  -0.056  -8.757
  0.114  -0.011   0.001  -8.036  -0.099   0.111  -0.011   0.001
  0.073   0.006  -0.179  -0.099  -8.086   0.071   0.006  -0.173
  0.063  -0.016   0.007   0.014  -0.050   0.063  -0.016   0.007
  0.123  -0.032   0.014   0.027  -0.099   0.122  -0.032   0.014
 -0.009   0.032  -0.012  -0.008  -0.042  -0.007   0.029  -0.011
 -0.008  -0.008  -0.037   0.030   0.002  -0.008  -0.007  -0.033
 -0.030  -0.008   0.006   0.036   0.027  -0.027  -0.008   0.005
 -0.016   0.042  -0.016  -0.010  -0.056  -0.014   0.039  -0.015
 -0.010  -0.010  -0.049   0.037   0.003  -0.009  -0.009  -0.044
 -0.038  -0.010   0.011   0.047   0.034  -0.035  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.549   0.039   2.405  -1.578   1.893  -8.982   0.096  -1.624   1.893  -1.371  -0.616   0.107  -0.674  -0.197  -0.994   0.101
  0.039  10.887   0.131  -0.171  -2.529   0.095  -8.641  -0.329   0.222   2.561  -0.043  -0.013   0.813  -0.373  -0.071  -0.116
  2.405   0.131   9.196  -1.832  -1.849  -1.621  -0.329  -8.218   1.563   1.181   0.047  -0.049  -0.099  -1.291  -0.077   0.022
 -1.578  -0.171  -1.832  10.106   0.534   1.892   0.218   1.562  -7.989  -0.752  -0.322   0.029   0.027   0.455   0.741  -0.007
  1.893  -2.529  -1.849   0.534  10.696  -1.372   2.559   1.188  -0.751  -8.957   0.674  -0.062  -1.113   0.183   0.196   0.170
 -8.982   0.095  -1.621   1.892  -1.372   8.669  -0.230   0.929  -2.210   0.941   0.650  -0.126   0.694   0.176   1.101  -0.102
  0.096  -8.641  -0.329   0.218   2.559  -0.230   7.709   0.521  -0.281  -2.619   0.051   0.008  -0.851   0.404   0.075   0.132
 -1.624  -0.329  -8.218   1.562   1.188   0.929   0.521   8.423  -1.371  -0.577  -0.063   0.047   0.125   1.413  -0.017  -0.026
  1.893   0.222   1.563  -7.989  -0.751  -2.210  -0.281  -1.371   7.163   0.984   0.355  -0.049  -0.018  -0.482  -0.802   0.003
 -1.371   2.561   1.181  -0.752  -8.957   0.941  -2.619  -0.577   0.984   8.479  -0.769   0.099   1.174  -0.158  -0.271  -0.191
 -0.616  -0.043   0.047  -0.322   0.674   0.650   0.051  -0.063   0.355  -0.769   3.290  -0.616   0.092   0.032  -0.030  -0.019
  0.107  -0.013  -0.049   0.029  -0.062  -0.126   0.008   0.047  -0.049   0.099  -0.616   0.143  -0.021  -0.002   0.005   0.004
 -0.674   0.813  -0.099   0.027  -1.113   0.694  -0.851   0.125  -0.018   1.174   0.092  -0.021   0.615  -0.003   0.061  -0.102
 -0.197  -0.373  -1.291   0.455   0.183   0.176   0.404   1.413  -0.482  -0.158   0.032  -0.002  -0.003   0.510   0.052  -0.000
 -0.994  -0.071  -0.077   0.741   0.196   1.101   0.075  -0.017  -0.802  -0.271  -0.030   0.005   0.061   0.052   0.438  -0.009
  0.101  -0.116   0.022  -0.007   0.170  -0.102   0.132  -0.026   0.003  -0.191  -0.019   0.004  -0.102  -0.000  -0.009   0.020
  0.007   0.056   0.213  -0.051  -0.013  -0.009  -0.066  -0.245   0.064   0.012  -0.003   0.001  -0.000  -0.087  -0.008   0.000
  0.167  -0.004  -0.024  -0.114  -0.035  -0.196  -0.000   0.028   0.134   0.053   0.010  -0.001  -0.010  -0.008  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.256   0.304   2.976  -0.228   2.316  -4.753  -0.208  -2.308   0.267  -1.852   0.019  -0.027  -0.289  -0.200  -0.187   0.028
  0.304   9.108  -0.363  -0.017  -1.330  -0.211  -6.160   0.255   0.035   1.124  -0.046  -0.015   0.290  -0.115  -0.093  -0.011
  2.976  -0.363   5.256  -1.747  -2.334  -2.308   0.247  -3.207   1.444   1.779  -0.065  -0.021  -0.035  -0.321  -0.197   0.008
 -0.228  -0.017  -1.747   8.253   0.015   0.274   0.034   1.440  -5.476  -0.094  -0.058  -0.028   0.007   0.250   0.212  -0.007
  2.316  -1.330  -2.334   0.015   7.818  -1.859   1.121   1.788  -0.090  -5.186   0.077   0.071  -0.396   0.155  -0.032   0.024
 -4.753  -0.211  -2.308   0.274  -1.859   2.971   0.151   1.820  -0.231   1.471  -0.027   0.022   0.206   0.152   0.110  -0.020
 -0.208  -6.160   0.247   0.034   1.121   0.151   4.061  -0.191  -0.041  -0.906   0.036   0.012  -0.207   0.078   0.068   0.008
 -2.308   0.255  -3.207   1.440   1.788   1.820  -0.191   1.757  -1.156  -1.402   0.049   0.014   0.021   0.204   0.172  -0.007
  0.267   0.035   1.444  -5.476  -0.090  -0.231  -0.041  -1.156   3.542   0.087   0.029   0.020  -0.007  -0.180  -0.143   0.004
 -1.852   1.124   1.779  -0.094  -5.186   1.471  -0.906  -1.402   0.087   3.320  -0.035  -0.053   0.279  -0.120   0.038  -0.018
  0.019  -0.046  -0.065  -0.058   0.077  -0.027   0.036   0.049   0.029  -0.035  -0.106   0.062  -0.014   0.002  -0.001   0.003
 -0.027  -0.015  -0.021  -0.028   0.071   0.022   0.012   0.014   0.020  -0.053   0.062  -0.013   0.002   0.003   0.000  -0.001
 -0.289   0.290  -0.035   0.007  -0.396   0.206  -0.207   0.021  -0.007   0.279  -0.014   0.002   0.047  -0.001   0.005  -0.003
 -0.200  -0.115  -0.321   0.250   0.155   0.152   0.078   0.204  -0.180  -0.120   0.002   0.003  -0.001   0.037   0.020  -0.001
 -0.187  -0.093  -0.197   0.212  -0.032   0.110   0.068   0.172  -0.143   0.038  -0.001   0.000   0.005   0.020   0.016  -0.000
  0.028  -0.011   0.008  -0.007   0.024  -0.020   0.008  -0.007   0.004  -0.018   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.008   0.001   0.011  -0.005  -0.008  -0.007   0.001  -0.005   0.003   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.000  -0.000  -0.002   0.018   0.003  -0.000  -0.002   0.001  -0.013   0.002  -0.000   0.000  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.787   6.014   7.303
    2        0.500   0.787   6.013   7.300
    3        0.500   0.786   6.013   7.299
    4        0.501   0.787   6.014   7.302
    5        0.501   0.787   6.014   7.301
    6        0.501   0.789   6.015   7.306
    7        0.500   0.786   6.013   7.299
    8        0.500   0.786   6.013   7.299
    9        0.501   0.788   6.014   7.303
   10        0.500   0.786   6.012   7.299
   11        0.500   0.786   6.013   7.299
   12        0.501   0.788   6.014   7.303
   13        0.501   0.787   6.014   7.301
   14        0.501   0.787   6.014   7.302
   15        0.501   0.789   6.016   7.306
   16        0.500   0.786   6.014   7.300
   17        0.501   0.787   6.013   7.301
   18        0.500   0.786   6.013   7.299
   19        0.501   0.787   6.014   7.302
   20        0.500   0.787   6.013   7.300
   21        0.500   0.786   6.013   7.298
   22        0.501   0.787   6.014   7.301
   23        0.501   0.787   6.014   7.301
   24        0.501   0.789   6.016   7.306
   25        0.500   0.786   6.013   7.299
   26        0.500   0.786   6.013   7.299
   27        0.501   0.788   6.014   7.303
   28        0.500   0.786   6.013   7.299
   29        0.500   0.786   6.012   7.298
   30        0.501   0.788   6.015   7.304
   31        0.501   0.787   6.014   7.301
   32        0.501   0.787   6.014   7.302
   33        0.502   0.789   6.016   7.306
   34        0.501   0.787   6.014   7.302
   35        0.500   0.787   6.013   7.300
   36        0.500   0.786   6.013   7.300
   37        1.598   3.544   0.000   5.142
   38        1.599   3.542   0.000   5.141
   39        1.598   3.542   0.000   5.140
   40        1.599   3.542   0.000   5.141
   41        1.599   3.553   0.000   5.151
   42        1.599   3.552   0.000   5.150
   43        1.597   3.555   0.000   5.152
   44        1.597   3.558   0.000   5.155
   45        1.598   3.543   0.000   5.141
   46        1.599   3.540   0.000   5.138
   47        1.598   3.541   0.000   5.139
   48        1.599   3.542   0.000   5.141
   49        1.598   3.552   0.000   5.151
   50        1.599   3.551   0.000   5.150
   51        1.597   3.558   0.000   5.155
   52        1.597   3.556   0.000   5.153
   53        1.598   3.540   0.000   5.139
   54        1.599   3.542   0.000   5.140
   55        1.598   3.543   0.000   5.141
   56        1.599   3.539   0.000   5.138
   57        1.598   3.550   0.000   5.149
   58        1.599   3.551   0.000   5.149
   59        1.597   3.558   0.000   5.155
   60        1.597   3.559   0.000   5.155
   61        1.598   3.541   0.000   5.140
   62        1.599   3.543   0.000   5.142
   63        1.598   3.543   0.000   5.141
   64        1.598   3.542   0.000   5.141
   65        1.599   3.550   0.000   5.149
   66        1.599   3.550   0.000   5.149
   67        1.597   3.558   0.000   5.154
   68        1.597   3.558   0.000   5.155
   69        1.598   3.543   0.000   5.141
   70        1.599   3.543   0.000   5.142
   71        1.598   3.542   0.000   5.140
   72        1.599   3.544   0.000   5.142
   73        1.599   3.550   0.000   5.149
   74        1.599   3.548   0.000   5.147
   75        1.597   3.558   0.000   5.154
   76        1.597   3.557   0.000   5.154
   77        1.598   3.542   0.000   5.140
   78        1.599   3.542   0.000   5.141
   79        1.598   3.542   0.000   5.140
   80        1.599   3.544   0.000   5.142
   81        1.599   3.548   0.000   5.146
   82        1.599   3.550   0.000   5.149
   83        1.597   3.558   0.000   5.155
   84        1.597   3.558   0.000   5.154
   85        1.598   3.543   0.000   5.141
   86        1.599   3.542   0.000   5.141
   87        1.598   3.543   0.000   5.141
   88        1.599   3.542   0.000   5.141
   89        1.599   3.551   0.000   5.149
   90        1.598   3.552   0.000   5.151
   91        1.597   3.556   0.000   5.153
   92        1.597   3.558   0.000   5.155
   93        1.598   3.542   0.000   5.140
   94        1.599   3.540   0.000   5.138
   95        1.598   3.541   0.000   5.139
   96        1.599   3.541   0.000   5.140
   97        1.599   3.552   0.000   5.150
   98        1.598   3.551   0.000   5.149
   99        1.597   3.559   0.000   5.156
  100        1.597   3.555   0.000   5.152
  101        1.598   3.541   0.000   5.139
  102        1.599   3.542   0.000   5.141
  103        1.598   3.544   0.000   5.142
  104        1.599   3.540   0.000   5.139
  105        1.599   3.551   0.000   5.150
  106        1.599   3.552   0.000   5.151
  107        1.597   3.558   0.000   5.155
  108        1.597   3.558   0.000   5.155
  109        1.598   3.544   0.000   5.142
  110        1.599   3.542   0.000   5.140
  111        1.598   3.542   0.000   5.140
  112        1.599   3.542   0.000   5.141
  113        1.599   3.552   0.000   5.151
  114        1.599   3.552   0.000   5.150
  115        1.597   3.556   0.000   5.152
  116        1.597   3.558   0.000   5.155
  117        1.598   3.543   0.000   5.141
  118        1.599   3.540   0.000   5.138
  119        1.598   3.541   0.000   5.139
  120        1.599   3.542   0.000   5.141
  121        1.598   3.552   0.000   5.151
  122        1.599   3.551   0.000   5.150
  123        1.597   3.558   0.000   5.155
  124        1.597   3.556   0.000   5.153
  125        1.598   3.540   0.000   5.139
  126        1.599   3.542   0.000   5.141
  127        1.598   3.543   0.000   5.141
  128        1.599   3.539   0.000   5.138
  129        1.598   3.550   0.000   5.149
  130        1.599   3.551   0.000   5.149
  131        1.597   3.558   0.000   5.155
  132        1.597   3.559   0.000   5.156
  133        1.598   3.541   0.000   5.140
  134        1.599   3.543   0.000   5.142
  135        1.598   3.543   0.000   5.141
  136        1.598   3.542   0.000   5.141
  137        1.599   3.550   0.000   5.149
  138        1.599   3.550   0.000   5.149
  139        1.597   3.558   0.000   5.155
  140        1.597   3.558   0.000   5.155
  141        1.598   3.543   0.000   5.141
  142        1.599   3.543   0.000   5.142
  143        1.598   3.542   0.000   5.140
  144        1.599   3.543   0.000   5.142
  145        1.599   3.550   0.000   5.149
  146        1.599   3.548   0.000   5.146
  147        1.597   3.558   0.000   5.154
  148        1.597   3.558   0.000   5.154
  149        1.598   3.542   0.000   5.140
  150        1.598   3.542   0.000   5.141
  151        1.598   3.542   0.000   5.140
  152        1.599   3.543   0.000   5.142
  153        1.599   3.548   0.000   5.146
  154        1.599   3.550   0.000   5.148
  155        1.597   3.558   0.000   5.155
  156        1.597   3.558   0.000   5.154
  157        1.598   3.543   0.000   5.141
  158        1.599   3.542   0.000   5.141
  159        1.598   3.543   0.000   5.141
  160        1.599   3.542   0.000   5.141
  161        1.599   3.551   0.000   5.150
  162        1.598   3.552   0.000   5.151
  163        1.597   3.556   0.000   5.153
  164        1.597   3.558   0.000   5.155
  165        1.598   3.542   0.000   5.140
  166        1.599   3.539   0.000   5.138
  167        1.598   3.540   0.000   5.139
  168        1.599   3.542   0.000   5.140
  169        1.599   3.552   0.000   5.150
  170        1.598   3.551   0.000   5.149
  171        1.597   3.559   0.000   5.156
  172        1.597   3.555   0.000   5.152
  173        1.598   3.541   0.000   5.139
  174        1.599   3.542   0.000   5.141
  175        1.598   3.544   0.000   5.142
  176        1.599   3.540   0.000   5.139
  177        1.599   3.551   0.000   5.150
  178        1.599   3.552   0.000   5.151
  179        1.597   3.558   0.000   5.155
  180        1.597   3.558   0.000   5.155
  181        0.659   1.019   0.000   1.678
  182        0.659   1.019   0.000   1.678
  183        0.659   1.019   0.000   1.678
  184        0.658   1.015   0.000   1.673
  185        0.657   1.013   0.000   1.670
  186        0.659   1.019   0.000   1.678
  187        0.658   1.017   0.000   1.675
  188        0.659   1.019   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.658   1.018   0.000   1.676
  191        0.658   1.018   0.000   1.676
  192        0.658   1.017   0.000   1.676
  193        0.659   1.019   0.000   1.678
  194        0.659   1.019   0.000   1.677
  195        0.659   1.019   0.000   1.677
  196        0.658   1.013   0.000   1.671
  197        0.658   1.015   0.000   1.673
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.019   0.000   1.677
  201        0.659   1.019   0.000   1.678
  202        0.658   1.015   0.000   1.673
  203        0.657   1.013   0.000   1.671
  204        0.659   1.019   0.000   1.678
  205        0.658   1.017   0.000   1.675
  206        0.659   1.019   0.000   1.678
  207        0.659   1.019   0.000   1.678
  208        0.659   1.018   0.000   1.677
  209        0.659   1.018   0.000   1.677
  210        0.658   1.017   0.000   1.676
  211        0.659   1.019   0.000   1.678
  212        0.659   1.019   0.000   1.677
  213        0.659   1.019   0.000   1.677
  214        0.657   1.013   0.000   1.671
  215        0.658   1.015   0.000   1.673
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.859 575.873 216.4931064.226



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.252   3.343
    2        0.020   0.070   3.254   3.344
    3        0.020   0.070   3.255   3.345
    4        0.020   0.070   3.252   3.342
    5        0.020   0.070   3.253   3.343
    6        0.020   0.070   3.250   3.340
    7        0.020   0.070   3.258   3.348
    8        0.020   0.070   3.258   3.348
    9        0.020   0.070   3.255   3.346
   10        0.020   0.070   3.258   3.348
   11        0.020   0.070   3.258   3.349
   12        0.020   0.070   3.256   3.346
   13        0.020   0.070   3.252   3.343
   14        0.020   0.070   3.253   3.344
   15        0.020   0.070   3.250   3.340
   16        0.020   0.070   3.254   3.344
   17        0.020   0.070   3.253   3.344
   18        0.020   0.070   3.255   3.345
   19        0.020   0.070   3.253   3.343
   20        0.020   0.070   3.254   3.344
   21        0.020   0.070   3.255   3.346
   22        0.020   0.070   3.252   3.343
   23        0.020   0.070   3.253   3.344
   24        0.020   0.070   3.250   3.340
   25        0.020   0.070   3.258   3.348
   26        0.020   0.070   3.258   3.349
   27        0.020   0.070   3.256   3.347
   28        0.020   0.070   3.258   3.348
   29        0.020   0.070   3.259   3.349
   30        0.020   0.070   3.255   3.346
   31        0.020   0.070   3.252   3.343
   32        0.020   0.070   3.253   3.343
   33        0.020   0.070   3.249   3.340
   34        0.020   0.070   3.253   3.344
   35        0.020   0.070   3.254   3.344
   36        0.020   0.070   3.254   3.345
   37        0.006   0.118   0.000   0.125
   38        0.006   0.114   0.000   0.120
   39        0.006   0.119   0.000   0.125
   40        0.006   0.112   0.000   0.119
   41        0.009   0.036   0.000   0.044
   42        0.009   0.036   0.000   0.045
   43        0.012   0.126   0.000   0.137
   44        0.012   0.127   0.000   0.138
   45        0.006   0.118   0.000   0.125
   46        0.006   0.114   0.000   0.120
   47        0.006   0.118   0.000   0.125
   48        0.006   0.112   0.000   0.119
   49        0.009   0.036   0.000   0.045
   50        0.009   0.036   0.000   0.045
   51        0.012   0.126   0.000   0.137
   52        0.012   0.126   0.000   0.138
   53        0.006   0.118   0.000   0.125
   54        0.006   0.114   0.000   0.120
   55        0.006   0.119   0.000   0.125
   56        0.006   0.113   0.000   0.119
   57        0.009   0.036   0.000   0.045
   58        0.009   0.036   0.000   0.044
   59        0.012   0.126   0.000   0.137
   60        0.012   0.126   0.000   0.138
   61        0.006   0.116   0.000   0.123
   62        0.007   0.113   0.000   0.119
   63        0.006   0.117   0.000   0.123
   64        0.007   0.112   0.000   0.119
   65        0.008   0.033   0.000   0.042
   66        0.008   0.033   0.000   0.042
   67        0.012   0.126   0.000   0.137
   68        0.012   0.126   0.000   0.138
   69        0.006   0.117   0.000   0.123
   70        0.007   0.113   0.000   0.120
   71        0.006   0.116   0.000   0.123
   72        0.007   0.113   0.000   0.119
   73        0.008   0.033   0.000   0.042
   74        0.008   0.033   0.000   0.042
   75        0.012   0.125   0.000   0.137
   76        0.012   0.126   0.000   0.137
   77        0.006   0.116   0.000   0.123
   78        0.007   0.112   0.000   0.119
   79        0.006   0.116   0.000   0.123
   80        0.007   0.113   0.000   0.120
   81        0.009   0.033   0.000   0.042
   82        0.008   0.033   0.000   0.042
   83        0.012   0.126   0.000   0.138
   84        0.012   0.125   0.000   0.137
   85        0.006   0.119   0.000   0.125
   86        0.006   0.112   0.000   0.119
   87        0.006   0.118   0.000   0.125
   88        0.006   0.114   0.000   0.120
   89        0.009   0.036   0.000   0.044
   90        0.009   0.036   0.000   0.045
   91        0.012   0.126   0.000   0.138
   92        0.012   0.126   0.000   0.137
   93        0.006   0.119   0.000   0.125
   94        0.006   0.113   0.000   0.119
   95        0.006   0.118   0.000   0.125
   96        0.006   0.113   0.000   0.120
   97        0.009   0.036   0.000   0.045
   98        0.009   0.036   0.000   0.045
   99        0.012   0.126   0.000   0.138
  100        0.012   0.126   0.000   0.137
  101        0.006   0.118   0.000   0.125
  102        0.006   0.112   0.000   0.119
  103        0.006   0.118   0.000   0.125
  104        0.006   0.114   0.000   0.120
  105        0.009   0.036   0.000   0.045
  106        0.009   0.036   0.000   0.044
  107        0.012   0.127   0.000   0.138
  108        0.012   0.125   0.000   0.137
  109        0.006   0.118   0.000   0.125
  110        0.006   0.113   0.000   0.120
  111        0.006   0.119   0.000   0.125
  112        0.006   0.112   0.000   0.119
  113        0.009   0.036   0.000   0.044
  114        0.009   0.036   0.000   0.045
  115        0.012   0.126   0.000   0.137
  116        0.012   0.127   0.000   0.138
  117        0.006   0.118   0.000   0.125
  118        0.006   0.114   0.000   0.120
  119        0.006   0.118   0.000   0.125
  120        0.006   0.112   0.000   0.119
  121        0.009   0.036   0.000   0.045
  122        0.009   0.036   0.000   0.045
  123        0.012   0.126   0.000   0.137
  124        0.012   0.126   0.000   0.138
  125        0.006   0.118   0.000   0.125
  126        0.006   0.114   0.000   0.120
  127        0.006   0.119   0.000   0.125
  128        0.006   0.113   0.000   0.119
  129        0.009   0.036   0.000   0.045
  130        0.009   0.036   0.000   0.044
  131        0.012   0.126   0.000   0.137
  132        0.012   0.126   0.000   0.138
  133        0.006   0.116   0.000   0.123
  134        0.007   0.113   0.000   0.119
  135        0.006   0.117   0.000   0.123
  136        0.007   0.112   0.000   0.119
  137        0.008   0.034   0.000   0.042
  138        0.008   0.033   0.000   0.042
  139        0.012   0.126   0.000   0.137
  140        0.012   0.126   0.000   0.138
  141        0.006   0.117   0.000   0.123
  142        0.007   0.113   0.000   0.119
  143        0.006   0.116   0.000   0.123
  144        0.007   0.113   0.000   0.119
  145        0.008   0.033   0.000   0.042
  146        0.008   0.033   0.000   0.042
  147        0.012   0.125   0.000   0.137
  148        0.012   0.126   0.000   0.137
  149        0.006   0.116   0.000   0.123
  150        0.007   0.112   0.000   0.119
  151        0.006   0.116   0.000   0.123
  152        0.007   0.113   0.000   0.120
  153        0.008   0.033   0.000   0.042
  154        0.008   0.033   0.000   0.042
  155        0.012   0.126   0.000   0.138
  156        0.012   0.125   0.000   0.137
  157        0.006   0.119   0.000   0.125
  158        0.006   0.112   0.000   0.119
  159        0.006   0.118   0.000   0.125
  160        0.006   0.114   0.000   0.120
  161        0.009   0.036   0.000   0.044
  162        0.009   0.036   0.000   0.045
  163        0.012   0.126   0.000   0.138
  164        0.012   0.126   0.000   0.137
  165        0.006   0.119   0.000   0.125
  166        0.006   0.113   0.000   0.119
  167        0.006   0.118   0.000   0.125
  168        0.006   0.113   0.000   0.120
  169        0.009   0.036   0.000   0.045
  170        0.009   0.036   0.000   0.045
  171        0.012   0.126   0.000   0.138
  172        0.012   0.126   0.000   0.137
  173        0.006   0.118   0.000   0.125
  174        0.006   0.112   0.000   0.119
  175        0.006   0.118   0.000   0.125
  176        0.006   0.114   0.000   0.120
  177        0.009   0.036   0.000   0.045
  178        0.009   0.036   0.000   0.044
  179        0.012   0.127   0.000   0.138
  180        0.012   0.125   0.000   0.137
  181        0.011   0.026   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.026   0.000   0.036
  187        0.011   0.026   0.000   0.037
  188        0.011   0.026   0.000   0.037
  189        0.011   0.026   0.000   0.037
  190        0.011   0.026   0.000   0.037
  191        0.011   0.026   0.000   0.037
  192        0.011   0.026   0.000   0.037
  193        0.011   0.026   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.026   0.000   0.036
  199        0.011   0.026   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.026   0.000   0.036
  205        0.011   0.026   0.000   0.037
  206        0.011   0.026   0.000   0.037
  207        0.011   0.026   0.000   0.037
  208        0.011   0.026   0.000   0.037
  209        0.011   0.026   0.000   0.037
  210        0.011   0.026   0.000   0.037
  211        0.011   0.026   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.026   0.000   0.036
--------------------------------------------------
tot          2.308  17.554 117.149 137.011

    CHARGE:  cpu time      0.1096: real time      0.1096
    FORLOC:  cpu time      0.0234: real time      0.0234
    FORNL :  cpu time      1.0222: real time      1.0227
    STRESS:  cpu time      7.3586: real time      7.3643
    FORCOR:  cpu time      1.1220: real time      1.1226
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3274.97227  3274.97227  3274.97227
  Ewald  -23147.14529-17737.52990-19553.24711    -0.24220    -0.05036  1007.47075
  Hartree  8211.89083 10612.42361 10004.45291    -0.12760    -0.04864   520.15765
  E(xc)   -6626.56120 -6631.89816 -6630.83191     0.00012     0.00015     4.67107
  Local   -4072.66169-11803.38750 -9383.32372     0.35718     0.10588 -1610.33866
  n-local -2844.14647 -2782.62078 -2795.84944     0.00026     0.00137   -11.41716
  augment  2448.61446  2418.40969  2420.18627     0.00191    -0.00287     6.70928
  Kinetic 22751.97221 22655.07207 22664.48105     0.00785    -0.00715    84.39435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.06488     5.44131     0.84033    -0.00249    -0.00162     1.64728
  in kB      -1.83887     3.26469     0.50418    -0.00149    -0.00097     0.98834
  external pressure =        0.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2670.37
      direct lattice vectors                 reciprocal lattice vectors
    11.458165223  0.000021058  0.354197718     0.087349835 -0.000000131 -0.002452988
     0.000025088 15.978129792  0.000043045    -0.000000110  0.062585547 -0.000000172
     0.409960054  0.000040754 14.598501320    -0.002119335 -0.000000181  0.068559698

  length of vectors
    11.463638441 15.978129792 14.604256505     0.087384271  0.062585547  0.068592447


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.189E+02 0.295E+02 0.140E+02   0.172E+02 -.290E+02 -.140E+02   0.180E+01 -.309E+00 -.173E+00   -.641E-02 0.621E-02 0.763E-03
   -.197E+02 -.287E+02 0.137E+02   0.180E+02 0.281E+02 -.135E+02   0.185E+01 0.335E+00 -.205E+00   -.461E-02 -.440E-02 0.388E-02
   -.193E+02 0.301E+02 0.134E+02   0.177E+02 -.296E+02 -.133E+02   0.178E+01 -.310E+00 -.156E+00   -.604E-02 0.508E-02 0.240E-02
   -.204E+02 -.281E+02 0.147E+02   0.187E+02 0.276E+02 -.145E+02   0.185E+01 0.337E+00 -.211E+00   -.574E-02 -.465E-02 0.223E-02
   -.185E+02 0.297E+02 0.127E+02   0.168E+02 -.293E+02 -.125E+02   0.180E+01 -.304E+00 -.165E+00   -.377E-02 0.555E-02 0.257E-02
   -.205E+02 -.289E+02 0.135E+02   0.188E+02 0.285E+02 -.134E+02   0.182E+01 0.322E+00 -.174E+00   -.595E-02 -.370E-02 0.297E-02
   -.186E+02 0.330E+02 0.137E+02   0.170E+02 -.326E+02 -.136E+02   0.177E+01 -.311E+00 -.152E+00   -.419E-02 0.463E-02 0.189E-02
   -.185E+02 -.331E+02 0.135E+02   0.169E+02 0.327E+02 -.134E+02   0.176E+01 0.317E+00 -.139E+00   -.487E-02 -.365E-02 0.307E-02
   -.183E+02 0.325E+02 0.138E+02   0.168E+02 -.321E+02 -.138E+02   0.174E+01 -.302E+00 -.135E+00   -.464E-02 0.442E-02 0.206E-02
   -.186E+02 -.329E+02 0.139E+02   0.170E+02 0.324E+02 -.137E+02   0.177E+01 0.313E+00 -.155E+00   -.424E-02 -.442E-02 0.197E-02
   -.184E+02 0.332E+02 0.135E+02   0.168E+02 -.328E+02 -.134E+02   0.176E+01 -.316E+00 -.139E+00   -.500E-02 0.343E-02 0.260E-02
   -.184E+02 -.324E+02 0.138E+02   0.168E+02 0.320E+02 -.137E+02   0.174E+01 0.301E+00 -.135E+00   -.456E-02 -.428E-02 0.178E-02
   -.204E+02 0.282E+02 0.147E+02   0.187E+02 -.277E+02 -.145E+02   0.185E+01 -.338E+00 -.210E+00   -.583E-02 0.448E-02 0.245E-02
   -.184E+02 -.298E+02 0.127E+02   0.168E+02 0.294E+02 -.126E+02   0.180E+01 0.302E+00 -.163E+00   -.373E-02 -.523E-02 0.258E-02
   -.204E+02 0.289E+02 0.135E+02   0.188E+02 -.285E+02 -.134E+02   0.182E+01 -.320E+00 -.172E+00   -.580E-02 0.347E-02 0.291E-02
   -.189E+02 -.297E+02 0.140E+02   0.172E+02 0.292E+02 -.139E+02   0.180E+01 0.309E+00 -.172E+00   -.642E-02 -.602E-02 0.943E-03
   -.196E+02 0.287E+02 0.137E+02   0.179E+02 -.282E+02 -.136E+02   0.185E+01 -.333E+00 -.205E+00   -.465E-02 0.420E-02 0.416E-02
   -.193E+02 -.302E+02 0.133E+02   0.177E+02 0.298E+02 -.132E+02   0.178E+01 0.309E+00 -.154E+00   -.589E-02 -.488E-02 0.236E-02
   -.189E+02 0.296E+02 0.140E+02   0.173E+02 -.291E+02 -.139E+02   0.180E+01 -.309E+00 -.172E+00   -.620E-02 0.607E-02 0.828E-03
   -.197E+02 -.287E+02 0.137E+02   0.180E+02 0.282E+02 -.135E+02   0.185E+01 0.337E+00 -.206E+00   -.472E-02 -.427E-02 0.380E-02
   -.193E+02 0.301E+02 0.134E+02   0.177E+02 -.297E+02 -.133E+02   0.178E+01 -.311E+00 -.156E+00   -.612E-02 0.494E-02 0.250E-02
   -.204E+02 -.282E+02 0.147E+02   0.187E+02 0.276E+02 -.145E+02   0.186E+01 0.338E+00 -.211E+00   -.597E-02 -.476E-02 0.224E-02
   -.185E+02 0.297E+02 0.127E+02   0.169E+02 -.293E+02 -.125E+02   0.180E+01 -.304E+00 -.165E+00   -.388E-02 0.548E-02 0.248E-02
   -.205E+02 -.289E+02 0.134E+02   0.189E+02 0.285E+02 -.133E+02   0.182E+01 0.322E+00 -.173E+00   -.602E-02 -.363E-02 0.306E-02
   -.186E+02 0.330E+02 0.137E+02   0.171E+02 -.326E+02 -.135E+02   0.177E+01 -.312E+00 -.151E+00   -.403E-02 0.478E-02 0.206E-02
   -.185E+02 -.332E+02 0.135E+02   0.169E+02 0.328E+02 -.134E+02   0.176E+01 0.317E+00 -.139E+00   -.507E-02 -.355E-02 0.294E-02
   -.184E+02 0.325E+02 0.139E+02   0.168E+02 -.321E+02 -.138E+02   0.174E+01 -.302E+00 -.134E+00   -.471E-02 0.430E-02 0.188E-02
   -.187E+02 -.330E+02 0.138E+02   0.171E+02 0.325E+02 -.137E+02   0.177E+01 0.313E+00 -.154E+00   -.427E-02 -.448E-02 0.197E-02
   -.185E+02 0.332E+02 0.135E+02   0.169E+02 -.328E+02 -.134E+02   0.175E+01 -.316E+00 -.138E+00   -.504E-02 0.345E-02 0.252E-02
   -.184E+02 -.325E+02 0.138E+02   0.168E+02 0.320E+02 -.137E+02   0.174E+01 0.300E+00 -.134E+00   -.429E-02 -.434E-02 0.182E-02
   -.205E+02 0.282E+02 0.146E+02   0.187E+02 -.277E+02 -.145E+02   0.185E+01 -.338E+00 -.210E+00   -.604E-02 0.431E-02 0.237E-02
   -.184E+02 -.298E+02 0.127E+02   0.168E+02 0.294E+02 -.125E+02   0.179E+01 0.301E+00 -.163E+00   -.380E-02 -.546E-02 0.264E-02
   -.204E+02 0.290E+02 0.135E+02   0.188E+02 -.285E+02 -.134E+02   0.182E+01 -.320E+00 -.172E+00   -.585E-02 0.354E-02 0.290E-02
   -.189E+02 -.296E+02 0.140E+02   0.172E+02 0.291E+02 -.140E+02   0.180E+01 0.309E+00 -.172E+00   -.628E-02 -.596E-02 0.805E-03
   -.197E+02 0.287E+02 0.137E+02   0.179E+02 -.282E+02 -.135E+02   0.185E+01 -.335E+00 -.205E+00   -.471E-02 0.422E-02 0.430E-02
   -.193E+02 -.302E+02 0.133E+02   0.177E+02 0.298E+02 -.132E+02   0.178E+01 0.309E+00 -.155E+00   -.606E-02 -.485E-02 0.231E-02
   -.798E+02 0.178E+02 -.983E+02   0.106E+03 -.274E+02 0.107E+03   -.262E+02 0.950E+01 -.906E+01   -.720E-02 -.249E-02 -.353E-02
   0.858E+02 0.934E+02 0.656E+02   -.111E+03 -.972E+02 -.817E+02   0.256E+02 0.381E+01 0.160E+02   -.649E-03 0.216E-02 0.301E-02
   -.791E+02 -.180E+02 -.981E+02   0.105E+03 0.277E+02 0.107E+03   -.259E+02 -.970E+01 -.915E+01   -.588E-02 0.541E-02 -.897E-02
   0.855E+02 -.934E+02 0.652E+02   -.111E+03 0.972E+02 -.813E+02   0.256E+02 -.376E+01 0.160E+02   0.665E-03 -.218E-02 0.503E-02
   -.105E+03 0.231E+01 0.617E+02   0.119E+03 0.143E+02 -.774E+02   -.135E+02 -.167E+02 0.157E+02   -.653E-02 -.439E-02 0.367E-02
   -.105E+03 -.330E+01 0.626E+02   0.119E+03 -.133E+02 -.785E+02   -.135E+02 0.167E+02 0.159E+02   -.179E-02 0.103E-01 0.485E-03
   0.112E+03 -.538E+02 -.378E+02   -.125E+03 0.571E+02 0.620E+02   0.135E+02 -.339E+01 -.243E+02   0.255E-02 0.205E-02 0.406E-02
   0.112E+03 0.533E+02 -.394E+02   -.125E+03 -.566E+02 0.637E+02   0.134E+02 0.328E+01 -.243E+02   0.627E-02 0.255E-03 0.339E-02
   -.796E+02 0.182E+02 -.974E+02   0.106E+03 -.279E+02 0.106E+03   -.261E+02 0.963E+01 -.906E+01   -.653E-02 -.285E-02 -.433E-02
   0.847E+02 0.930E+02 0.653E+02   -.110E+03 -.968E+02 -.813E+02   0.256E+02 0.379E+01 0.160E+02   -.217E-02 0.158E-02 0.260E-02
   -.780E+02 -.177E+02 -.981E+02   0.104E+03 0.275E+02 0.107E+03   -.260E+02 -.967E+01 -.910E+01   -.407E-02 0.589E-02 -.955E-02
   0.855E+02 -.935E+02 0.657E+02   -.111E+03 0.974E+02 -.817E+02   0.256E+02 -.381E+01 0.160E+02   0.532E-03 -.275E-02 0.443E-02
   -.105E+03 0.238E+01 0.622E+02   0.119E+03 0.143E+02 -.780E+02   -.134E+02 -.167E+02 0.158E+02   -.554E-02 -.464E-02 0.272E-02
   -.105E+03 -.299E+01 0.623E+02   0.119E+03 -.137E+02 -.781E+02   -.135E+02 0.167E+02 0.158E+02   -.189E-03 0.990E-02 0.131E-02
   0.112E+03 -.538E+02 -.387E+02   -.126E+03 0.571E+02 0.629E+02   0.136E+02 -.336E+01 -.242E+02   0.286E-02 0.102E-02 0.912E-03
   0.112E+03 0.534E+02 -.380E+02   -.125E+03 -.566E+02 0.622E+02   0.134E+02 0.321E+01 -.243E+02   0.646E-02 0.104E-02 0.583E-02
   -.786E+02 0.177E+02 -.983E+02   0.105E+03 -.272E+02 0.107E+03   -.262E+02 0.955E+01 -.906E+01   -.292E-02 -.337E-02 -.373E-02
   0.857E+02 0.932E+02 0.649E+02   -.111E+03 -.971E+02 -.810E+02   0.256E+02 0.381E+01 0.160E+02   0.758E-03 -.540E-03 0.326E-02
   -.792E+02 -.177E+02 -.983E+02   0.105E+03 0.274E+02 0.107E+03   -.260E+02 -.966E+01 -.911E+01   -.652E-02 0.507E-02 -.903E-02
   0.840E+02 -.938E+02 0.652E+02   -.109E+03 0.978E+02 -.811E+02   0.256E+02 -.377E+01 0.160E+02   -.297E-02 -.339E-02 0.387E-02
   -.106E+03 0.269E+01 0.616E+02   0.120E+03 0.139E+02 -.772E+02   -.135E+02 -.167E+02 0.157E+02   -.502E-02 -.352E-02 0.176E-02
   -.105E+03 -.379E+01 0.620E+02   0.118E+03 -.128E+02 -.778E+02   -.135E+02 0.166E+02 0.159E+02   0.617E-03 0.102E-01 0.157E-02
   0.112E+03 -.541E+02 -.394E+02   -.126E+03 0.575E+02 0.637E+02   0.135E+02 -.343E+01 -.243E+02   0.133E-02 0.308E-02 -.109E-04
   0.113E+03 0.536E+02 -.386E+02   -.126E+03 -.568E+02 0.628E+02   0.135E+02 0.325E+01 -.242E+02   0.750E-02 0.188E-02 0.302E-02
   -.797E+02 0.193E+02 -.986E+02   0.106E+03 -.285E+02 0.108E+03   -.262E+02 0.914E+01 -.905E+01   -.481E-02 -.704E-02 -.109E-01
   0.851E+02 0.910E+02 0.653E+02   -.110E+03 -.946E+02 -.814E+02   0.253E+02 0.347E+01 0.161E+02   0.125E-03 0.724E-02 0.405E-02
   -.800E+02 -.190E+02 -.988E+02   0.106E+03 0.282E+02 0.108E+03   -.261E+02 -.917E+01 -.909E+01   -.596E-02 0.781E-02 -.176E-01
   0.847E+02 -.907E+02 0.651E+02   -.110E+03 0.942E+02 -.812E+02   0.253E+02 -.342E+01 0.161E+02   -.170E-02 -.498E-02 0.414E-02
   -.106E+03 -.461E+00 0.622E+02   0.120E+03 0.171E+02 -.779E+02   -.137E+02 -.168E+02 0.157E+02   -.671E-02 -.242E-02 0.442E-02
   -.106E+03 0.277E+00 0.624E+02   0.120E+03 -.169E+02 -.782E+02   -.137E+02 0.167E+02 0.158E+02   -.876E-02 0.547E-03 0.509E-02
   0.112E+03 -.511E+02 -.384E+02   -.126E+03 0.546E+02 0.627E+02   0.133E+02 -.354E+01 -.244E+02   0.995E-02 -.441E-02 0.487E-02
   0.112E+03 0.510E+02 -.387E+02   -.125E+03 -.545E+02 0.630E+02   0.133E+02 0.352E+01 -.244E+02   0.735E-02 0.366E-02 0.306E-02
   -.800E+02 0.190E+02 -.988E+02   0.106E+03 -.283E+02 0.108E+03   -.261E+02 0.915E+01 -.909E+01   -.575E-02 -.784E-02 -.167E-01
   0.848E+02 0.911E+02 0.657E+02   -.110E+03 -.946E+02 -.818E+02   0.253E+02 0.341E+01 0.161E+02   -.868E-03 0.131E-01 0.550E-02
   -.796E+02 -.192E+02 -.983E+02   0.106E+03 0.284E+02 0.107E+03   -.261E+02 -.910E+01 -.907E+01   -.606E-02 0.782E-02 -.779E-02
   0.852E+02 -.910E+02 0.654E+02   -.111E+03 0.945E+02 -.815E+02   0.253E+02 -.347E+01 0.161E+02   0.324E-03 -.932E-02 0.450E-02
   -.106E+03 -.335E+00 0.624E+02   0.120E+03 0.170E+02 -.782E+02   -.137E+02 -.167E+02 0.158E+02   -.925E-02 0.119E-03 0.556E-02
   -.107E+03 -.525E+00 0.622E+02   0.121E+03 -.161E+02 -.779E+02   -.137E+02 0.168E+02 0.158E+02   -.123E-01 -.595E-02 0.516E-02
   0.112E+03 -.513E+02 -.380E+02   -.126E+03 0.549E+02 0.622E+02   0.133E+02 -.360E+01 -.243E+02   0.147E-01 -.628E-02 0.872E-02
   0.112E+03 0.510E+02 -.384E+02   -.126E+03 -.546E+02 0.627E+02   0.133E+02 0.354E+01 -.244E+02   0.115E-01 0.522E-02 0.618E-02
   -.796E+02 0.192E+02 -.983E+02   0.106E+03 -.284E+02 0.107E+03   -.261E+02 0.909E+01 -.907E+01   -.645E-02 -.805E-02 -.970E-02
   0.847E+02 0.907E+02 0.651E+02   -.110E+03 -.942E+02 -.812E+02   0.253E+02 0.342E+01 0.161E+02   -.148E-02 0.659E-02 0.409E-02
   -.798E+02 -.193E+02 -.986E+02   0.106E+03 0.285E+02 0.108E+03   -.262E+02 -.915E+01 -.905E+01   -.492E-02 0.727E-02 -.129E-01
   0.848E+02 -.910E+02 0.656E+02   -.110E+03 0.945E+02 -.818E+02   0.253E+02 -.340E+01 0.161E+02   -.656E-03 -.133E-01 0.551E-02
   -.107E+03 0.604E+00 0.621E+02   0.121E+03 0.160E+02 -.778E+02   -.137E+02 -.168E+02 0.158E+02   -.129E-01 0.696E-02 0.523E-02
   -.106E+03 0.471E+00 0.622E+02   0.120E+03 -.172E+02 -.780E+02   -.137E+02 0.168E+02 0.157E+02   -.708E-02 0.179E-02 0.451E-02
   0.112E+03 -.510E+02 -.387E+02   -.125E+03 0.545E+02 0.630E+02   0.133E+02 -.353E+01 -.244E+02   0.869E-02 -.437E-02 0.389E-02
   0.112E+03 0.514E+02 -.381E+02   -.126E+03 -.550E+02 0.623E+02   0.133E+02 0.361E+01 -.243E+02   0.152E-01 0.643E-02 0.870E-02
   -.792E+02 0.178E+02 -.983E+02   0.105E+03 -.275E+02 0.107E+03   -.259E+02 0.966E+01 -.912E+01   -.696E-02 -.485E-02 -.650E-02
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   0.577E+01 -.193E+02 -.142E+01   -.556E+01 0.181E+02 0.238E+01   -.206E+00 0.120E+01 -.943E+00   0.493E-03 0.884E-04 -.949E-04
   0.657E+01 0.198E+02 -.165E+01   -.621E+01 -.185E+02 0.260E+01   -.375E+00 -.130E+01 -.903E+00   -.482E-04 -.143E-02 0.475E-03
   0.647E+01 -.198E+02 -.169E+01   -.612E+01 0.185E+02 0.264E+01   -.363E+00 0.129E+01 -.904E+00   -.430E-04 0.150E-02 0.134E-03
   0.589E+01 0.193E+02 -.144E+01   -.568E+01 -.181E+02 0.243E+01   -.195E+00 -.114E+01 -.983E+00   0.841E-03 -.359E-03 -.408E-04
   0.639E+01 -.198E+02 -.146E+01   -.604E+01 0.186E+02 0.242E+01   -.347E+00 0.126E+01 -.919E+00   -.149E-03 0.201E-02 0.323E-03
   0.572E+01 0.193E+02 -.135E+01   -.551E+01 -.180E+02 0.232E+01   -.200E+00 -.120E+01 -.945E+00   0.532E-03 -.271E-03 0.125E-03
   0.632E+01 -.195E+02 -.125E+01   -.596E+01 0.182E+02 0.226E+01   -.363E+00 0.126E+01 -.976E+00   -.396E-03 0.212E-02 0.102E-02
   0.605E+01 0.195E+02 -.185E+01   -.583E+01 -.183E+02 0.278E+01   -.230E+00 -.119E+01 -.924E+00   0.298E-03 -.441E-03 -.264E-03
   0.680E+01 -.174E+02 -.216E+01   -.650E+01 0.162E+02 0.310E+01   -.283E+00 0.121E+01 -.921E+00   0.147E-02 -.549E-03 0.152E-03
   0.657E+01 0.176E+02 -.211E+01   -.631E+01 -.164E+02 0.306E+01   -.241E+00 -.119E+01 -.930E+00   0.802E-03 0.745E-03 -.110E-02
   0.664E+01 -.177E+02 -.210E+01   -.636E+01 0.164E+02 0.305E+01   -.251E+00 0.120E+01 -.924E+00   0.913E-03 -.124E-02 -.128E-02
   0.677E+01 0.176E+02 -.190E+01   -.648E+01 -.163E+02 0.284E+01   -.249E+00 -.119E+01 -.916E+00   0.873E-03 0.167E-02 0.223E-03
   0.680E+01 -.176E+02 -.191E+01   -.651E+01 0.163E+02 0.284E+01   -.258E+00 0.120E+01 -.915E+00   0.676E-03 -.125E-02 0.153E-03
   0.678E+01 0.175E+02 -.224E+01   -.649E+01 -.162E+02 0.316E+01   -.275E+00 -.122E+01 -.908E+00   0.136E-02 0.667E-03 -.274E-03
   0.609E+01 -.195E+02 -.186E+01   -.587E+01 0.182E+02 0.279E+01   -.231E+00 0.119E+01 -.920E+00   0.527E-03 0.951E-04 -.302E-03
   0.636E+01 0.197E+02 -.152E+01   -.602E+01 -.185E+02 0.247E+01   -.336E+00 -.126E+01 -.919E+00   -.954E-04 -.193E-02 0.429E-04
   0.586E+01 -.193E+02 -.148E+01   -.565E+01 0.181E+02 0.247E+01   -.184E+00 0.113E+01 -.980E+00   0.845E-03 0.614E-03 -.133E-03
   0.633E+01 0.195E+02 -.125E+01   -.597E+01 -.182E+02 0.226E+01   -.368E+00 -.126E+01 -.977E+00   -.613E-03 -.217E-02 0.119E-02
   0.578E+01 -.193E+02 -.143E+01   -.557E+01 0.181E+02 0.239E+01   -.208E+00 0.121E+01 -.937E+00   0.626E-03 -.212E-04 -.113E-03
   0.656E+01 0.198E+02 -.170E+01   -.620E+01 -.185E+02 0.264E+01   -.370E+00 -.130E+01 -.900E+00   0.153E-04 -.130E-02 0.262E-03
 -----------------------------------------------------------------------------------------------
   -.270E+02 -.251E-02 0.931E+02   -.123E-11 -.924E-13 -.112E-11   0.281E+02 0.142E-01 -.961E+02   -.341E+00 -.102E-03 0.169E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56049      3.53728      2.21129         0.019829      0.220960     -0.090734
      4.49672      1.78868      4.72791         0.026810     -0.220042     -0.011197
      1.69252      3.53697      7.07748         0.064311      0.153098     -0.062422
      4.63251      1.78891      9.59706         0.018132     -0.238532     -0.072752
      1.83227      3.53732     11.93913         0.064635      0.183571     -0.005649
      4.76590      1.78841     14.46427         0.073135     -0.181370     -0.060382
      1.56401      8.86918      2.20835         0.074828      0.193367     -0.013341
      4.49682      7.10803      4.73241         0.063647     -0.157621     -0.039392
      1.69923      8.86848      7.07812         0.075980      0.203722     -0.077106
      4.63390      7.10926      9.59638         0.066206     -0.200886     -0.020143
      1.83719      8.87003     11.94319         0.063268      0.161059     -0.043767
      4.76870      7.10972     14.46586         0.079453     -0.203668     -0.074450
      1.56293     14.18948      2.20945         0.019456      0.230930     -0.071795
      4.49151     12.44083      4.72870         0.067269     -0.182427     -0.010729
      1.69613     14.18975      7.07652         0.076322      0.184123     -0.056803
      4.63006     12.44070      9.59908         0.016734     -0.215053     -0.089399
      1.83716     14.18957     11.93887         0.025194      0.223316     -0.015426
      4.76202     12.44114     14.46492         0.065026     -0.154226     -0.055840
      7.28946      3.53738      2.38840         0.021754      0.216848     -0.091390
     10.22591      1.78852      4.90505         0.023661     -0.214305     -0.013178
      7.42167      3.53709      7.25454         0.063160      0.150011     -0.060795
     10.36157      1.78889      9.77423         0.018962     -0.235277     -0.075733
      7.56131      3.53730     12.11613         0.065821      0.184932     -0.003380
     10.49477      1.78838     14.64130         0.077992     -0.179462     -0.057920
      7.29295      8.86920      2.38540         0.078459      0.192135     -0.010885
     10.22580      7.10802      4.90965         0.065613     -0.155701     -0.044648
      7.42820      8.86843      7.25538         0.078065      0.203874     -0.083355
     10.36279      7.10906      9.77354         0.072281     -0.194761     -0.020816
      7.56605      8.87015     12.12031         0.069258      0.159217     -0.045733
     10.49759      7.10970     14.64307         0.084394     -0.202991     -0.076437
      7.29193     14.18949      2.38655         0.020685      0.229913     -0.071971
     10.22059     12.44083      4.90564         0.067008     -0.183717     -0.004576
      7.42524     14.18986      7.25359         0.074507      0.180635     -0.055946
     10.35912     12.44084      9.77629         0.018470     -0.218737     -0.093580
      7.56632     14.18965     12.11593         0.023439      0.221801     -0.014632
     10.49102     12.44109     14.64213         0.066500     -0.152435     -0.059499
      1.46069      3.74564      3.97800        -0.020208     -0.082748      0.029875
      1.59226      1.80769      1.79257        -0.019582     -0.051470      0.009113
      4.25108      1.58802      1.63220        -0.069127      0.054472      0.056607
      4.53278      3.51769      4.31186        -0.019934      0.090661     -0.010793
     11.43494      0.57946      4.50232        -0.034241     -0.034272      0.017207
      2.77057      4.74156      1.80091        -0.039786      0.051462      0.035148
      0.10618      4.19300      1.37585         0.083508     -0.035925     -0.078023
      3.03962      1.13728      3.89548         0.070324      0.032710      0.004774
      1.59402      3.74095      8.84570        -0.042695     -0.070778      0.019627
      1.72738      1.80509      6.65587         0.025355     -0.027606      0.034317
      4.38980      1.58600      6.49663        -0.102057      0.048517      0.023827
      4.66510      3.51777      9.18177        -0.013040      0.096195     -0.007277
     11.56984      0.57891      9.36763        -0.045398     -0.031172      0.026124
      2.90580      4.73987      6.66903        -0.057034      0.058823      0.041309
      0.24143      4.19124      6.24037         0.068132     -0.029178     -0.004283
      3.17575      1.13876      8.76214         0.077945      0.030971     -0.055688
      1.73645      3.74369     13.70871        -0.124673     -0.039809      0.029713
      1.86829      1.80623     11.52232        -0.028370     -0.029995      0.010544
      4.52599      1.58591     11.36387        -0.037662      0.069805      0.029738
      4.80174      3.51745     14.04398         0.079689      0.139234      0.029684
     11.70754      0.58325     14.23555        -0.035682     -0.111352      0.046413
      3.04405      4.74049     11.53095        -0.039903      0.084030      0.042117
      0.37862      4.19286     11.10776         0.055759     -0.030381     -0.009055
      3.31404      1.13858     13.62736         0.036868      0.013203     -0.014816
      1.46625      9.08548      3.97510        -0.071540     -0.095925      0.027386
      1.60776      7.13927      1.79091        -0.048125     -0.061620     -0.002093
      4.26044      6.89409      1.63145        -0.048998      0.096305      0.069313
      4.54031      8.83831      4.31130        -0.010787      0.064737      0.019312
     11.44326      5.90878      4.50072        -0.054854     -0.070756      0.038004
      2.77960     10.07112      1.79990        -0.057568      0.061954      0.037764
      0.11043      9.52734      1.37652         0.044075     -0.025811     -0.041029
      3.04399      6.45058      3.89766         0.055110      0.023974     -0.018396
      1.60079      9.08429      8.84209        -0.047788     -0.097475      0.069416
      1.74197      7.13962      6.65717        -0.029752     -0.088621      0.006749
      4.39642      6.89171      6.49786        -0.070687      0.097192      0.049026
      4.67737      8.83899      9.17876        -0.054943      0.058763     -0.005180
     11.57821      5.90682      9.36505        -0.058318     -0.057242      0.036772
      2.91788     10.06609      6.66669        -0.050209      0.153464      0.066525
      0.24916      9.52871      6.24167         0.041623     -0.025348     -0.047916
      3.17978      6.45098      8.76445         0.051327      0.029422     -0.037939
      1.73679      9.08684     13.70849        -0.066491     -0.098551      0.048247
      1.88081      7.13969     11.52223        -0.014782     -0.060855      0.019032
      4.53551      6.89310     11.36303        -0.064700      0.099551      0.026228
      4.81166      8.83866     14.04506        -0.034953      0.084606      0.004582
     11.71654      5.91225     14.23141        -0.050634     -0.160060      0.071286
      3.05465     10.06933     11.53435        -0.057174      0.068063      0.037422
      0.38437      9.52781     11.10827         0.057206     -0.026257     -0.014705
      3.31880      6.44949     13.62943         0.040085      0.025431     -0.044012
      1.45652     14.39225      3.97625        -0.040345     -0.068609      0.029790
      1.59559     12.46035      1.79378        -0.006835     -0.093360     -0.005102
      4.25388     12.23664      1.63484        -0.048098      0.069730      0.017843
      4.52800     14.17189      4.31151        -0.032667      0.027083      0.011967
     11.43260     11.23803      4.49739        -0.038802     -0.087767      0.042707
      2.77132     15.39937      1.80307        -0.045601      0.031400      0.024259
      0.10616     14.83932      1.37446         0.077079     -0.029309     -0.059733
      3.03820     11.78506      3.89715         0.053226      0.028903     -0.013960
      1.59176     14.39036      8.84295        -0.071013     -0.054455      0.057924
      1.73239     12.46084      6.65666         0.072986     -0.139440      0.023040
      4.39574     12.23409      6.49800        -0.116602      0.043127      0.029674
      4.66187     14.17094      9.18028        -0.017531      0.038076      0.013739
     11.56939     11.23665      9.36557        -0.043169     -0.048134      0.036310
      2.90891     15.39491      6.67084        -0.035469      0.106035      0.042796
      0.24465     14.83967      6.23942         0.033316     -0.012904     -0.009568
      3.17537     11.78499      8.76341         0.092497      0.039001     -0.065813
      1.73037     14.39231     13.70731        -0.100445     -0.049401      0.028659
      1.87340     12.46086     11.52255        -0.020948     -0.097041     -0.012037
      4.53027     12.23193     11.36623        -0.016553      0.085259      0.017107
      4.79720     14.17304     14.04345         0.022049      0.026045      0.035110
     11.70424     11.23840     14.23350        -0.054633     -0.063046      0.042148
      3.04644     15.39837     11.53617        -0.033565      0.043820      0.019327
      0.38013     14.84136     11.10644         0.070499     -0.032689     -0.000808
      3.31097     11.78687     13.62808         0.065008      0.028133     -0.001053
      7.18965      3.74568      4.15512        -0.016588     -0.083923      0.028056
      7.32128      1.80760      1.96962        -0.017894     -0.048857      0.010514
      9.98022      1.58806      1.80925        -0.071964      0.052819      0.058406
     10.26178      3.51761      4.48891        -0.016355      0.091060     -0.008623
      5.70592      0.57954      4.32520        -0.036543     -0.036794      0.019821
      8.49961      4.74161      1.97800        -0.040179      0.048726      0.035179
      5.83530      4.19296      1.55276         0.082449     -0.035821     -0.073133
      8.76871      1.13733      4.07268         0.069997      0.031593      0.000205
      7.32297      3.74099      9.02305        -0.039795     -0.071957      0.012574
      7.45653      1.80490      6.83296         0.023650     -0.020457      0.034693
     10.11888      1.58596      6.67365        -0.100603      0.048176      0.025727
     10.39417      3.51791      9.35871        -0.010761      0.092886     -0.005259
      5.84064      0.57888      9.19050        -0.043622     -0.029732      0.025115
      8.63498      4.74010      6.84619        -0.058871      0.052526      0.040514
      5.97044      4.19128      6.41734         0.071325     -0.030571      0.000917
      8.90484      1.13878      8.93922         0.078509      0.030518     -0.056131
      7.46552      3.74371     13.88588        -0.123833     -0.040357      0.025850
      7.59749      1.80610     11.69939        -0.032892     -0.025590      0.009723
     10.25494      1.58600     11.54094        -0.035010      0.070188      0.030554
     10.53070      3.51745     14.22115         0.082749      0.140968      0.030517
      5.97849      0.58319     14.05848        -0.035151     -0.109445      0.046069
      8.77312      4.74056     11.70794        -0.040722      0.082816      0.043893
      6.10769      4.19291     11.28481         0.055432     -0.030499     -0.006797
      9.04322      1.13868     13.80436         0.033297      0.011891     -0.012821
      7.19532      9.08550      4.15227        -0.072958     -0.095919      0.024655
      7.33681      7.13912      1.96799        -0.047786     -0.058022     -0.000922
      9.98943      6.89406      1.80843        -0.048026      0.096345      0.073382
     10.26945      8.83841      4.48838        -0.010959      0.061729      0.020050
      5.71412      5.90867      4.32378        -0.053735     -0.066385      0.034730
      8.50877     10.07115      1.97696        -0.059855      0.060509      0.038715
      5.83953      9.52733      1.55347         0.043372     -0.026098     -0.035995
      8.77308      6.45054      4.07473         0.055372      0.024322     -0.015078
      7.32960      9.08443      9.01920        -0.038787     -0.101528      0.067034
      7.47125      7.13943      6.83430        -0.035099     -0.081346      0.006223
     10.12532      6.89168      6.67487        -0.063612      0.099446      0.049784
     10.40629      8.83894      9.35580        -0.047672      0.060707     -0.001628
      5.84904      5.90680      9.18798        -0.057831     -0.056245      0.035580
      8.64706     10.06604      6.84367        -0.053203      0.154341      0.070070
      5.97823      9.52871      6.41862         0.042433     -0.026176     -0.042443
      8.90904      6.45104      8.94143         0.047813      0.028376     -0.035161
      7.46569      9.08694     13.88562        -0.061795     -0.100756      0.045849
      7.60992      7.13953     11.69924        -0.015099     -0.054489      0.020686
     10.26467      6.89309     11.54006        -0.066442      0.098275      0.030241
     10.54069      8.83856     14.22211        -0.030876      0.088477      0.006226
      5.98748      5.91213     14.05430        -0.050570     -0.156636      0.069860
      8.78384     10.06944     11.71131        -0.060638      0.067605      0.040682
      6.11349      9.52784     11.28514         0.056120     -0.027127     -0.009026
      9.04798      6.44953     13.80661         0.036308      0.023844     -0.046502
      7.18548     14.39232      4.15335        -0.036093     -0.070907      0.029060
      7.32466     12.46036      1.97088        -0.005996     -0.093413     -0.004959
      9.98297     12.23663      1.81176        -0.048327      0.069446      0.023858
     10.25718     14.17180      4.48857        -0.032989      0.029574      0.010995
      5.70352     11.23794      4.32030        -0.040587     -0.082996      0.041913
      8.50038     15.39929      1.98015        -0.044811      0.032728      0.024720
      5.83532     14.83928      1.55154         0.075323     -0.028692     -0.059145
      8.76725     11.78499      4.07427         0.053396      0.029441     -0.015485
      7.32090     14.39032      9.01999        -0.073617     -0.052779      0.060436
      7.46130     12.46095      6.83367         0.078918     -0.143485      0.026238
     10.12496     12.23411      6.67514        -0.121621      0.041685      0.028656
     10.39102     14.17073      9.35742        -0.018052      0.045028      0.012324
      5.84037     11.23646      9.18853        -0.044822     -0.043625      0.034806
      8.63784     15.39487      6.84797        -0.031311      0.108881      0.041600
      5.97373     14.83968      6.41664         0.032336     -0.012561     -0.013789
      8.90463     11.78505      8.94070         0.087767      0.037371     -0.071059
      7.45938     14.39235     13.88451        -0.097557     -0.050695      0.024922
      7.60247     12.46076     11.69961        -0.021557     -0.091962     -0.011252
     10.25932     12.23193     11.54304        -0.014789      0.086290      0.024696
     10.52620     14.17295     14.22058         0.024411      0.028240      0.035312
      5.97516     11.23823     14.05648        -0.056133     -0.057008      0.040654
      8.77554     15.39857     11.71325        -0.033995      0.039121      0.018898
      6.10917     14.84138     11.28354         0.072489     -0.033108      0.000265
      9.04013     11.78688     13.80521         0.063505      0.027972     -0.003700
     11.56173      4.36681      4.99822        -0.026007      0.039011      0.011481
      2.89412      0.96061      2.30046         0.021902      0.022878     -0.022921
     11.69567      4.36622      9.86574        -0.002469      0.026645      0.003753
      3.03152      0.95963      7.16512         0.008451      0.017326     -0.011324
     11.83476      4.36752     14.72989        -0.013459      0.014112     -0.002044
      3.16988      0.96035     12.03224        -0.013642      0.018028     -0.022602
     11.56169      9.69822      4.99907         0.010125     -0.000082     -0.015853
      2.89905      6.28037      2.30177         0.019900      0.002133     -0.008137
     11.69757      9.69789      9.86667         0.019926     -0.001368     -0.009927
      3.03312      6.27987      7.16803         0.036200     -0.004435     -0.014078
     11.83174      9.69841     14.73284         0.031985      0.008230     -0.015771
      3.17317      6.28017     12.03274         0.007383     -0.000833     -0.015348
     11.55829     15.01794      4.99873        -0.004735     -0.027839     -0.027710
      2.89704     11.61177      2.30084         0.000294     -0.023556      0.000986
     11.69287     15.01775      9.86542         0.021346     -0.023635     -0.019676
      3.03607     11.61063      7.16492        -0.012716     -0.016097      0.004291
     11.83020     15.01834     14.73004         0.006251     -0.008884     -0.009659
      3.17293     11.61125     12.03183        -0.022746     -0.040127      0.011234
      5.83268      4.36685      4.82107        -0.026927      0.036872      0.014131
      8.62318      0.96054      2.47755         0.023082      0.025966     -0.021150
      5.96649      4.36624      9.68862        -0.001751      0.026220      0.005882
      8.76066      0.95961      7.34219         0.007379      0.017086     -0.009814
      6.10563      4.36752     14.55277        -0.010186      0.012936     -0.004794
      8.89894      0.96042     12.20937        -0.012095      0.017527     -0.024823
      5.83250      9.69830      4.82199         0.012772     -0.005113     -0.019008
      8.62818      6.28033      2.47898         0.017129      0.003813     -0.011911
      5.96848      9.69772      9.68948         0.018636      0.006879     -0.006841
      8.76231      6.27999      7.34514         0.033755     -0.008695     -0.014264
      6.10261      9.69838     14.55574         0.031791      0.009584     -0.015535
      8.90227      6.28021     12.20995         0.008102     -0.001694     -0.018555
      5.82926     15.01779      4.82161        -0.009379     -0.018351     -0.023971
      8.62615     11.61182      2.47791        -0.000993     -0.025786      0.001555
      5.96378     15.01783      9.68834         0.022320     -0.028229     -0.021507
      8.76511     11.61062      7.34218        -0.011713     -0.013492     -0.000903
      6.10113     15.01834     14.55295         0.006367     -0.008949     -0.009152
      8.90210     11.61148     12.20893        -0.025225     -0.049138      0.010905
 -----------------------------------------------------------------------------------
    total drift:                                0.726129      0.011542     -2.809055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.74284295 eV

  energy  without entropy=    -2067.74284294  energy(sigma->0) =    -2067.74284295

 d Force = 0.5922448E-01[ 0.467E-01, 0.718E-01]  d Energy = 0.6071422E-01-0.149E-02
 d Force =-0.4977136E+02[-0.496E+02,-0.500E+02]  d Ewald  =-0.5598381E+02 0.621E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8709: real time      2.8724


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0773
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23697.23 KBytes
  max/ min on nodes  :       5924.66       5923.97

    ORTHCH:  cpu time      0.8793: real time      0.8800
     LOOP+:  cpu time    131.6934: real time    131.9204


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1312: real time      1.1317
    SETDIJ:  cpu time      1.7494: real time      1.7504
     EDDAV:  cpu time     11.6694: real time     11.6767
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.3464: real time      0.3467
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9003: real time     14.9094

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.3261289E+00  (-0.1209597E+02)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4898961 magnetization     101.5722193

 Broyden mixing:
  rms(total) = 0.44874E+00    rms(broyden)= 0.44783E+00
  rms(prec ) = 0.45737E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28886.00363131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.75019341
  PAW double counting   =    189142.69707263  -190017.73554305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7929.57159296
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.41663788 eV

  energy without entropy =    -2067.41663788  energy(sigma->0) =    -2067.41663788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1240: real time      1.1399
    SETDIJ:  cpu time      1.7499: real time      1.7508
    EDDIAG:  cpu time      2.3490: real time      2.3520
  RMM-DIIS:  cpu time      8.4341: real time      8.4409
    ORTHCH:  cpu time      0.6682: real time      0.6716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3452: real time      0.3457
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6727: real time     14.7031

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.2734162E+00  (-0.2442971E+00)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.7064923 magnetization     101.5406297

 Broyden mixing:
  rms(total) = 0.33470E+00    rms(broyden)= 0.33461E+00
  rms(prec ) = 0.34036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28906.03091769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.23136145
  PAW double counting   =    189534.21743673  -190409.02209542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7911.53270254
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.69005408 eV

  energy without entropy =    -2067.69005408  energy(sigma->0) =    -2067.69005408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1319: real time      1.1386
    SETDIJ:  cpu time      1.7501: real time      1.7507
    EDDIAG:  cpu time      2.3136: real time      2.3151
  RMM-DIIS:  cpu time      8.5909: real time      8.5979
    ORTHCH:  cpu time      0.6455: real time      0.6462
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3437: real time      0.3437
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.7784: real time     14.7949

 eigenvalue-minimisations  :  3695
 total energy-change (2. order) :-0.9524878E-01  (-0.5163951E-01)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.3937290 magnetization     101.5588448

 Broyden mixing:
  rms(total) = 0.22407E+00    rms(broyden)= 0.22402E+00
  rms(prec ) = 0.22873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.7466  0.4021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28913.04865158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.97876262
  PAW double counting   =    189641.08437062  -190516.99568690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7903.25096101
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78530286 eV

  energy without entropy =    -2067.78530286  energy(sigma->0) =    -2067.78530286


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1261: real time      1.1376
    SETDIJ:  cpu time      1.7484: real time      1.7492
    EDDIAG:  cpu time      2.3597: real time      2.3622
  RMM-DIIS:  cpu time      8.8381: real time      8.8454
    ORTHCH:  cpu time      0.6381: real time      0.6389
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3441: real time      0.3441
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0572: real time     15.0801

 eigenvalue-minimisations  :  3831
 total energy-change (2. order) :-0.1621793E-02  (-0.8668369E-02)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.5304120 magnetization     101.5219032

 Broyden mixing:
  rms(total) = 0.13079E+00    rms(broyden)= 0.13077E+00
  rms(prec ) = 0.13474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  1.0085  0.6663  0.3529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28915.41435525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.33227531
  PAW double counting   =    189683.53092906  -190559.03722366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7901.64541351
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78692466 eV

  energy without entropy =    -2067.78692465  energy(sigma->0) =    -2067.78692465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1239: real time      1.1380
    SETDIJ:  cpu time      1.7519: real time      1.7525
    EDDIAG:  cpu time      2.3089: real time      2.3110
  RMM-DIIS:  cpu time      8.6679: real time      8.6753
    ORTHCH:  cpu time      0.6863: real time      0.6870
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3474: real time      0.3474
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8886: real time     14.9134

 eigenvalue-minimisations  :  3697
 total energy-change (2. order) : 0.1302053E-02  (-0.2642904E-02)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4191674 magnetization     101.5287567

 Broyden mixing:
  rms(total) = 0.87442E-01    rms(broyden)= 0.87427E-01
  rms(prec ) = 0.89561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8278
  1.6199  0.8067  0.5633  0.3214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28917.35444753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.17910139
  PAW double counting   =    189710.83196601  -190586.62041293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7899.26869293
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78562260 eV

  energy without entropy =    -2067.78562260  energy(sigma->0) =    -2067.78562260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1236: real time      1.1391
    SETDIJ:  cpu time      1.7533: real time      1.7542
    EDDIAG:  cpu time      2.3510: real time      2.3533
  RMM-DIIS:  cpu time      8.5482: real time      8.5550
    ORTHCH:  cpu time      0.6564: real time      0.6570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3466: real time      0.3467
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7817: real time     14.8079

 eigenvalue-minimisations  :  3623
 total energy-change (2. order) : 0.1123505E-02  (-0.1102310E-02)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4716857 magnetization     101.5144191

 Broyden mixing:
  rms(total) = 0.36658E-01    rms(broyden)= 0.36637E-01
  rms(prec ) = 0.37434E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9541
  1.9985  1.2164  0.6969  0.5436  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28917.20990116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.23467262
  PAW double counting   =    189713.43505053  -190588.97789621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7899.71328827
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78449910 eV

  energy without entropy =    -2067.78449910  energy(sigma->0) =    -2067.78449910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1366
    SETDIJ:  cpu time      1.7581: real time      1.7589
    EDDIAG:  cpu time      2.3826: real time      2.3844
  RMM-DIIS:  cpu time      8.4877: real time      8.4950
    ORTHCH:  cpu time      0.6570: real time      0.6577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3460: real time      0.3460
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7579: real time     14.7813

 eigenvalue-minimisations  :  3613
 total energy-change (2. order) :-0.4042315E-03  (-0.4041061E-03)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4574962 magnetization     101.5154413

 Broyden mixing:
  rms(total) = 0.21983E-01    rms(broyden)= 0.21956E-01
  rms(prec ) = 0.22221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9422
  2.0724  1.4115  0.7516  0.6330  0.4728  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28916.72234108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.13246510
  PAW double counting   =    189705.71461179  -190581.21284664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7900.14365589
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78490333 eV

  energy without entropy =    -2067.78490333  energy(sigma->0) =    -2067.78490333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1255: real time      1.1411
    SETDIJ:  cpu time      1.7516: real time      1.7524
    EDDIAG:  cpu time      2.3333: real time      2.3351
  RMM-DIIS:  cpu time      8.4507: real time      8.4583
    ORTHCH:  cpu time      0.6445: real time      0.6445
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3448: real time      0.3454
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.6532: real time     14.6796

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.1112266E-03  (-0.1309391E-03)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4507612 magnetization     101.5191113

 Broyden mixing:
  rms(total) = 0.11661E-01    rms(broyden)= 0.11617E-01
  rms(prec ) = 0.11860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9309
  2.1204  1.5620  0.8667  0.6940  0.5682  0.3117  0.3931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28916.61969969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.13254609
  PAW double counting   =    189702.28789468  -190577.82787265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7900.20474638
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78501456 eV

  energy without entropy =    -2067.78501455  energy(sigma->0) =    -2067.78501455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1376
    SETDIJ:  cpu time      1.7546: real time      1.7551
    EDDIAG:  cpu time      2.4206: real time      2.4224
  RMM-DIIS:  cpu time      6.9489: real time      6.9548
    ORTHCH:  cpu time      0.6454: real time      0.6454
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     12.8928: real time     12.9164

 eigenvalue-minimisations  :  2618
 total energy-change (2. order) :-0.2327809E-04  (-0.2544945E-04)
 number of electron    1296.0000022 magnetization     143.9999995
 augmentation part      230.4507612 magnetization     101.5191113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3271.17466872
  Ewald energy   TEWEN  =    -60327.02983990
  -Hartree energ DENC   =    -28916.51317124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.15443431
  PAW double counting   =    189699.94788719  -190575.43441085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7900.38664064
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78503783 eV

  energy without entropy =    -2067.78503783  energy(sigma->0) =    -2067.78503783


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6608       2 -54.6619       3 -54.6541       4 -54.6611       5 -54.6574
       6 -54.6537       7 -54.6577       8 -54.6577       9 -54.6518      10 -54.6594
      11 -54.6577      12 -54.6517      13 -54.6607      14 -54.6573      15 -54.6535
      16 -54.6610      17 -54.6622      18 -54.6549      19 -54.6608      20 -54.6620
      21 -54.6538      22 -54.6608      23 -54.6576      24 -54.6531      25 -54.6575
      26 -54.6572      27 -54.6522      28 -54.6587      29 -54.6577      30 -54.6511
      31 -54.6606      32 -54.6568      33 -54.6534      34 -54.6607      35 -54.6626
      36 -54.6543      37 -77.0067      38 -76.9353      39 -77.0101      40 -76.9394
      41 -77.2759      42 -77.2621      43 -76.7799      44 -76.8065      45 -76.9905
      46 -76.9042      47 -76.9909      48 -76.9406      49 -77.2673      50 -77.2449
      51 -76.8084      52 -76.7907      53 -76.9807      54 -76.9211      55 -77.0100
      56 -76.9206      57 -77.2587      58 -77.2568      59 -76.8097      60 -76.8269
      61 -77.0017      62 -76.9300      63 -77.0186      64 -76.9234      65 -77.2676
      66 -77.2665      67 -76.8096      68 -76.8120      69 -77.0194      70 -76.9294
      71 -77.0072      72 -76.9335      73 -77.2659      74 -77.2560      75 -76.8092
      76 -76.8065      77 -77.0077      78 -76.9231      79 -77.0035      80 -76.9293
      81 -77.2540      82 -77.2688      83 -76.8112      84 -76.8110      85 -77.0094
      86 -76.9387      87 -76.9886      88 -76.9217      89 -77.2572      90 -77.2685
      91 -76.7910      92 -76.8106      93 -77.0100      94 -76.9216      95 -76.9835
      96 -76.9303      97 -77.2613      98 -77.2601      99 -76.8287     100 -76.7777
     101 -76.9934     102 -76.9415     103 -77.0030     104 -76.9043     105 -77.2455
     106 -77.2762     107 -76.8060     108 -76.8108     109 -77.0072     110 -76.9334
     111 -77.0096     112 -76.9389     113 -77.2739     114 -77.2622     115 -76.7813
     116 -76.8066     117 -76.9880     118 -76.9014     119 -76.9916     120 -76.9396
     121 -77.2686     122 -77.2441     123 -76.8078     124 -76.7906     125 -76.9798
     126 -76.9205     127 -77.0107     128 -76.9196     129 -77.2596     130 -77.2563
     131 -76.8097     132 -76.8294     133 -77.0009     134 -76.9289     135 -77.0205
     136 -76.9223     137 -77.2692     138 -77.2646     139 -76.8109     140 -76.8124
     141 -77.0211     142 -76.9288     143 -77.0090     144 -76.9316     145 -77.2675
     146 -77.2547     147 -76.8093     148 -76.8089     149 -77.0085     150 -76.9205
     151 -77.0042     152 -76.9286     153 -77.2551     154 -77.2668     155 -76.8127
     156 -76.8129     157 -77.0094     158 -76.9388     159 -76.9907     160 -76.9222
     161 -77.2575     162 -77.2686     163 -76.7925     164 -76.8103     165 -77.0101
     166 -76.9217     167 -76.9816     168 -76.9322     169 -77.2606     170 -77.2614
     171 -76.8291     172 -76.7788     173 -76.9923     174 -76.9409     175 -77.0062
     176 -76.9046     177 -77.2464     178 -77.2765     179 -76.8065     180 -76.8115
     181 -89.8990     182 -89.9043     183 -89.8966     184 -89.9199     185 -89.9355
     186 -89.9024     187 -89.9079     188 -89.8959     189 -89.8963     190 -89.8988
     191 -89.8982     192 -89.9060     193 -89.9003     194 -89.8986     195 -89.9041
     196 -89.9321     197 -89.9205     198 -89.8981     199 -89.8976     200 -89.9048
     201 -89.8952     202 -89.9190     203 -89.9345     204 -89.9007     205 -89.9075
     206 -89.8956     207 -89.8928     208 -89.8959     209 -89.8966     210 -89.9061
     211 -89.9002     212 -89.8986     213 -89.9049     214 -89.9344     215 -89.9193
     216 -89.8984



 E-fermi :   1.1848     XC(G=0): -10.3270     alpha+bet : -9.3503

 Fermi energy:         1.1848038249

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6713      1.00000
      2     -19.5247      1.00000
      3     -19.5224      1.00000
      4     -19.5101      1.00000
      5     -19.4873      1.00000
      6     -19.4291      1.00000
      7     -19.4290      1.00000
      8     -19.3876      1.00000
      9     -19.3867      1.00000
     10     -19.3733      1.00000
     11     -19.3731      1.00000
     12     -19.3696      1.00000
     13     -19.3617      1.00000
     14     -19.3548      1.00000
     15     -19.3542      1.00000
     16     -19.3501      1.00000
     17     -19.3495      1.00000
     18     -19.3089      1.00000
     19     -19.3080      1.00000
     20     -19.2882      1.00000
     21     -19.2877      1.00000
     22     -19.2804      1.00000
     23     -19.2803      1.00000
     24     -19.2472      1.00000
     25     -19.2466      1.00000
     26     -19.2339      1.00000
     27     -19.2272      1.00000
     28     -19.2262      1.00000
     29     -19.2210      1.00000
     30     -19.2194      1.00000
     31     -19.2139      1.00000
     32     -19.2087      1.00000
     33     -19.1953      1.00000
     34     -19.1858      1.00000
     35     -19.1817      1.00000
     36     -19.1486      1.00000
     37     -18.3595      1.00000
     38     -18.3483      1.00000
     39     -18.3457      1.00000
     40     -18.3363      1.00000
     41     -18.3347      1.00000
     42     -18.3250      1.00000
     43     -18.2751      1.00000
     44     -18.2737      1.00000
     45     -18.2732      1.00000
     46     -18.2665      1.00000
     47     -18.2657      1.00000
     48     -18.2612      1.00000
     49     -18.2605      1.00000
     50     -18.2531      1.00000
     51     -18.2527      1.00000
     52     -18.2403      1.00000
     53     -18.2397      1.00000
     54     -18.2348      1.00000
     55     -18.2340      1.00000
     56     -18.2234      1.00000
     57     -18.2118      1.00000
     58     -18.1896      1.00000
     59     -18.1808      1.00000
     60     -18.1735      1.00000
     61     -18.1732      1.00000
     62     -18.1659      1.00000
     63     -18.1655      1.00000
     64     -18.1588      1.00000
     65     -18.1587      1.00000
     66     -18.1261      1.00000
     67     -18.1260      1.00000
     68     -18.0874      1.00000
     69     -18.0866      1.00000
     70     -18.0700      1.00000
     71     -18.0597      1.00000
     72     -18.0594      1.00000
     73     -18.0529      1.00000
     74     -18.0241      1.00000
     75     -18.0233      1.00000
     76     -18.0230      1.00000
     77     -18.0204      1.00000
     78     -18.0199      1.00000
     79     -18.0125      1.00000
     80     -17.9997      1.00000
     81     -17.9936      1.00000
     82     -17.9933      1.00000
     83     -17.9933      1.00000
     84     -17.9922      1.00000
     85     -17.9891      1.00000
     86     -17.9773      1.00000
     87     -17.9762      1.00000
     88     -17.9759      1.00000
     89     -17.9715      1.00000
     90     -17.9704      1.00000
     91     -17.9700      1.00000
     92     -17.9641      1.00000
     93     -17.9635      1.00000
     94     -17.9632      1.00000
     95     -17.9615      1.00000
     96     -17.9477      1.00000
     97     -17.9451      1.00000
     98     -17.9449      1.00000
     99     -17.9419      1.00000
    100     -17.9416      1.00000
    101     -17.9402      1.00000
    102     -17.9355      1.00000
    103     -17.9345      1.00000
    104     -17.9321      1.00000
    105     -17.9291      1.00000
    106     -17.9276      1.00000
    107     -17.9235      1.00000
    108     -17.9146      1.00000
    109     -17.9140      1.00000
    110     -17.9136      1.00000
    111     -17.9082      1.00000
    112     -17.9078      1.00000
    113     -17.9060      1.00000
    114     -17.9053      1.00000
    115     -17.8997      1.00000
    116     -17.8953      1.00000
    117     -17.8932      1.00000
    118     -17.8911      1.00000
    119     -17.8860      1.00000
    120     -17.8815      1.00000
    121     -17.8803      1.00000
    122     -17.8794      1.00000
    123     -17.8793      1.00000
    124     -17.8793      1.00000
    125     -17.8775      1.00000
    126     -17.8721      1.00000
    127     -17.8716      1.00000
    128     -17.8711      1.00000
    129     -17.8699      1.00000
    130     -17.8680      1.00000
    131     -17.8672      1.00000
    132     -17.8544      1.00000
    133     -17.8517      1.00000
    134     -17.8485      1.00000
    135     -17.8482      1.00000
    136     -17.8288      1.00000
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    138     -17.8176      1.00000
    139     -17.8168      1.00000
    140     -17.8106      1.00000
    141     -17.8054      1.00000
    142     -17.8053      1.00000
    143     -17.7965      1.00000
    144     -17.7714      1.00000
    145      -6.8314      1.00000
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    147      -6.7849      1.00000
    148      -6.7719      1.00000
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    152      -6.7516      1.00000
    153      -6.7486      1.00000
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    181      -5.6364      1.00000
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    183      -5.6325      1.00000
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    193      -5.4637      1.00000
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    200      -5.4332      1.00000
    201      -5.4262      1.00000
    202      -5.4221      1.00000
    203      -5.4209      1.00000
    204      -5.4208      1.00000
    205      -5.4173      1.00000
    206      -5.4135      1.00000
    207      -5.4133      1.00000
    208      -5.4122      1.00000
    209      -5.4061      1.00000
    210      -5.4013      1.00000
    211      -5.3892      1.00000
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    218      -5.3422      1.00000
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    896      12.3547      0.00000
 Fermi energy:         1.1848038249

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4504      1.00000
      2     -19.2997      1.00000
      3     -19.2993      1.00000
      4     -19.2871      1.00000
      5     -19.2647      1.00000
      6     -19.2022      1.00000
      7     -19.2020      1.00000
      8     -19.1607      1.00000
      9     -19.1600      1.00000
     10     -19.1479      1.00000
     11     -19.1479      1.00000
     12     -19.1420      1.00000
     13     -19.1363      1.00000
     14     -19.1214      1.00000
     15     -19.1210      1.00000
     16     -19.1184      1.00000
     17     -19.1178      1.00000
     18     -19.0811      1.00000
     19     -19.0805      1.00000
     20     -19.0588      1.00000
     21     -19.0583      1.00000
     22     -19.0507      1.00000
     23     -19.0505      1.00000
     24     -19.0143      1.00000
     25     -19.0137      1.00000
     26     -19.0028      1.00000
     27     -18.9965      1.00000
     28     -18.9957      1.00000
     29     -18.9834      1.00000
     30     -18.9732      1.00000
     31     -18.9729      1.00000
     32     -18.9644      1.00000
     33     -18.9563      1.00000
     34     -18.9433      1.00000
     35     -18.9423      1.00000
     36     -18.9100      1.00000
     37     -18.2049      1.00000
     38     -18.1961      1.00000
     39     -18.1650      1.00000
     40     -18.1564      1.00000
     41     -18.1507      1.00000
     42     -18.1445      1.00000
     43     -18.0793      1.00000
     44     -18.0790      1.00000
     45     -18.0770      1.00000
     46     -18.0719      1.00000
     47     -18.0718      1.00000
     48     -18.0607      1.00000
     49     -18.0603      1.00000
     50     -18.0522      1.00000
     51     -18.0522      1.00000
     52     -18.0385      1.00000
     53     -18.0380      1.00000
     54     -18.0340      1.00000
     55     -18.0334      1.00000
     56     -18.0081      1.00000
     57     -17.9943      1.00000
     58     -17.9758      1.00000
     59     -17.9677      1.00000
     60     -17.9577      1.00000
     61     -17.9564      1.00000
     62     -17.9417      1.00000
     63     -17.9414      1.00000
     64     -17.9337      1.00000
     65     -17.9335      1.00000
     66     -17.9118      1.00000
     67     -17.9118      1.00000
     68     -17.8780      1.00000
     69     -17.8680      1.00000
     70     -17.8675      1.00000
     71     -17.8563      1.00000
     72     -17.8405      1.00000
     73     -17.8077      1.00000
     74     -17.8074      1.00000
     75     -17.7432      1.00000
     76     -17.7428      1.00000
     77     -17.7410      1.00000
     78     -17.7408      1.00000
     79     -17.7386      1.00000
     80     -17.7303      1.00000
     81     -17.7281      1.00000
     82     -17.7232      1.00000
     83     -17.7179      1.00000
     84     -17.7109      1.00000
     85     -17.7108      1.00000
     86     -17.7010      1.00000
     87     -17.7008      1.00000
     88     -17.6986      1.00000
     89     -17.6953      1.00000
     90     -17.6885      1.00000
     91     -17.6846      1.00000
     92     -17.6762      1.00000
     93     -17.6759      1.00000
     94     -17.6699      1.00000
     95     -17.6688      1.00000
     96     -17.6600      1.00000
     97     -17.6596      1.00000
     98     -17.6532      1.00000
     99     -17.6528      1.00000
    100     -17.6318      1.00000
    101     -17.6310      1.00000
    102     -17.6284      1.00000
    103     -17.6275      1.00000
    104     -17.6230      1.00000
    105     -17.6215      1.00000
    106     -17.6196      1.00000
    107     -17.6111      1.00000
    108     -17.6074      1.00000
    109     -17.6064      1.00000
    110     -17.5999      1.00000
    111     -17.5980      1.00000
    112     -17.5976      1.00000
    113     -17.5948      1.00000
    114     -17.5925      1.00000
    115     -17.5855      1.00000
    116     -17.5847      1.00000
    117     -17.5826      1.00000
    118     -17.5739      1.00000
    119     -17.5694      1.00000
    120     -17.5669      1.00000
    121     -17.5656      1.00000
    122     -17.5629      1.00000
    123     -17.5627      1.00000
    124     -17.5623      1.00000
    125     -17.5618      1.00000
    126     -17.5584      1.00000
    127     -17.5531      1.00000
    128     -17.5515      1.00000
    129     -17.5508      1.00000
    130     -17.5470      1.00000
    131     -17.5465      1.00000
    132     -17.5335      1.00000
    133     -17.5295      1.00000
    134     -17.5258      1.00000
    135     -17.5253      1.00000
    136     -17.5015      1.00000
    137     -17.5012      1.00000
    138     -17.4892      1.00000
    139     -17.4885      1.00000
    140     -17.4781      1.00000
    141     -17.4781      1.00000
    142     -17.4780      1.00000
    143     -17.4650      1.00000
    144     -17.4358      1.00000
    145      -6.2967      1.00000
    146      -6.2804      1.00000
    147      -6.2471      1.00000
    148      -6.1804      1.00000
    149      -6.1664      1.00000
    150      -6.1662      1.00000
    151      -6.1628      1.00000
    152      -6.1307      1.00000
    153      -6.1225      1.00000
    154      -6.1183      1.00000
    155      -6.1150      1.00000
    156      -6.1149      1.00000
    157      -6.1103      1.00000
    158      -6.0711      1.00000
    159      -6.0695      1.00000
    160      -6.0681      1.00000
    161      -6.0632      1.00000
    162      -6.0602      1.00000
    163      -6.0497      1.00000
    164      -6.0495      1.00000
    165      -6.0482      1.00000
    166      -6.0404      1.00000
    167      -6.0206      1.00000
    168      -6.0202      1.00000
    169      -6.0118      1.00000
    170      -6.0115      1.00000
    171      -5.9977      1.00000
    172      -5.9975      1.00000
    173      -5.9875      1.00000
    174      -5.9873      1.00000
    175      -5.9836      1.00000
    176      -5.9779      1.00000
    177      -5.9210      1.00000
    178      -5.9210      1.00000
    179      -5.9079      1.00000
    180      -5.9076      1.00000
    181      -4.8144      1.00000
    182      -4.7601      1.00000
    183      -4.7534      1.00000
    184      -4.6675      1.00000
    185      -4.6672      1.00000
    186      -4.6546      1.00000
    187      -4.6546      1.00000
    188      -4.6527      1.00000
    189      -4.6520      1.00000
    190      -4.6410      1.00000
    191      -4.6404      1.00000
    192      -4.6340      1.00000
    193      -4.6333      1.00000
    194      -4.6204      1.00000
    195      -4.6201      1.00000
    196      -4.6135      1.00000
    197      -4.6131      1.00000
    198      -4.5875      1.00000
    199      -4.5872      1.00000
    200      -4.5838      1.00000
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    800      11.0395      0.00000
    801      11.0416      0.00000
    802      11.0493      0.00000
    803      11.1055      0.00000
    804      11.1064      0.00000
    805      11.1132      0.00000
    806      11.1170      0.00000
    807      11.1608      0.00000
    808      11.1610      0.00000
    809      11.1671      0.00000
    810      11.1676      0.00000
    811      11.2008      0.00000
    812      11.2013      0.00000
    813      11.2016      0.00000
    814      11.2035      0.00000
    815      11.2135      0.00000
    816      11.2143      0.00000
    817      11.2742      0.00000
    818      11.2838      0.00000
    819      11.3093      0.00000
    820      11.3110      0.00000
    821      11.3187      0.00000
    822      11.3194      0.00000
    823      11.3739      0.00000
    824      11.3743      0.00000
    825      11.3847      0.00000
    826      11.3852      0.00000
    827      11.4059      0.00000
    828      11.4066      0.00000
    829      11.4195      0.00000
    830      11.4243      0.00000
    831      11.4258      0.00000
    832      11.4325      0.00000
    833      11.4385      0.00000
    834      11.4554      0.00000
    835      11.4555      0.00000
    836      11.5576      0.00000
    837      11.5583      0.00000
    838      11.6346      0.00000
    839      11.6350      0.00000
    840      11.6436      0.00000
    841      11.6459      0.00000
    842      11.6465      0.00000
    843      11.6548      0.00000
    844      11.6549      0.00000
    845      11.6574      0.00000
    846      11.6593      0.00000
    847      11.6643      0.00000
    848      11.6730      0.00000
    849      11.6735      0.00000
    850      11.6780      0.00000
    851      11.7586      0.00000
    852      11.7643      0.00000
    853      11.7998      0.00000
    854      11.8045      0.00000
    855      11.8046      0.00000
    856      11.8096      0.00000
    857      11.8225      0.00000
    858      11.8237      0.00000
    859      11.8340      0.00000
    860      11.8343      0.00000
    861      11.8385      0.00000
    862      11.8392      0.00000
    863      11.8494      0.00000
    864      11.8522      0.00000
    865      11.8525      0.00000
    866      11.8680      0.00000
    867      11.8700      0.00000
    868      11.8735      0.00000
    869      11.9233      0.00000
    870      11.9315      0.00000
    871      11.9604      0.00000
    872      12.0111      0.00000
    873      12.0163      0.00000
    874      12.0960      0.00000
    875      12.1033      0.00000
    876      12.1261      0.00000
    877      12.1355      0.00000
    878      12.2061      0.00000
    879      12.2409      0.00000
    880      12.2412      0.00000
    881      12.2465      0.00000
    882      12.2466      0.00000
    883      12.2816      0.00000
    884      12.2907      0.00000
    885      12.4030      0.00000
    886      12.4031      0.00000
    887      12.5203      0.00000
    888      12.5642      0.00000
    889      12.5651      0.00000
    890      12.6493      0.00000
    891      12.6509      0.00000
    892      12.6528      0.00000
    893      12.6650      0.00000
    894      12.6678      0.00000
    895      12.6766      0.00000
    896      12.6939      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.625  -0.062  -0.093  -0.046  -0.135 -11.017  -0.060  -0.089
 -0.062 -10.904   0.070  -0.134  -0.010  -0.060 -11.287   0.068
 -0.093   0.070 -10.502   0.037   0.122  -0.089   0.068 -10.899
 -0.046  -0.134   0.037 -10.708   0.058  -0.044  -0.130   0.036
 -0.135  -0.010   0.122   0.058 -10.661  -0.131  -0.010   0.118
-11.017  -0.060  -0.089  -0.044  -0.131 -11.372  -0.057  -0.086
 -0.060 -11.287   0.068  -0.130  -0.010  -0.057 -11.632   0.066
 -0.089   0.068 -10.899   0.036   0.118  -0.086   0.066 -11.257
 -0.044  -0.130   0.036 -11.097   0.056  -0.043  -0.127   0.035
 -0.131  -0.010   0.118   0.056 -11.052  -0.126  -0.010   0.114
 -0.002   0.003   0.004   0.006   0.003  -0.002   0.003   0.004
 -0.003   0.006   0.009   0.011   0.005  -0.005   0.006   0.008
  0.026  -0.022   0.010   0.009   0.041   0.026  -0.022   0.010
  0.009   0.011   0.051  -0.005  -0.003   0.008   0.011   0.051
  0.034   0.009  -0.014  -0.028  -0.007   0.034   0.008  -0.015
  0.029  -0.029   0.012   0.012   0.052   0.030  -0.029   0.012
  0.012   0.014   0.064  -0.008  -0.004   0.012   0.014   0.065
  0.045   0.012  -0.015  -0.038  -0.011   0.045   0.012  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.659   0.052   0.245   0.113   0.081  -8.156   0.050   0.236
  0.052  -7.502  -0.057  -0.008   0.008   0.050  -8.004  -0.055
  0.245  -0.057  -7.824   0.007  -0.196   0.236  -0.055  -8.317
  0.113  -0.008   0.007  -7.545  -0.103   0.109  -0.008   0.007
  0.081   0.008  -0.196  -0.103  -7.612   0.079   0.008  -0.190
 -8.156   0.050   0.236   0.109   0.079  -8.612   0.049   0.229
  0.050  -8.004  -0.055  -0.008   0.008   0.049  -8.464  -0.054
  0.236  -0.055  -8.317   0.007  -0.190   0.229  -0.054  -8.768
  0.109  -0.008   0.007  -8.046  -0.099   0.106  -0.007   0.007
  0.079   0.008  -0.190  -0.099  -8.111   0.076   0.009  -0.183
  0.062  -0.016   0.006   0.014  -0.053   0.062  -0.015   0.006
  0.121  -0.030   0.011   0.027  -0.105   0.120  -0.030   0.011
 -0.008   0.032  -0.010  -0.008  -0.040  -0.007   0.029  -0.009
 -0.008  -0.010  -0.037   0.031   0.002  -0.008  -0.009  -0.033
 -0.032  -0.008   0.006   0.036   0.028  -0.029  -0.008   0.005
 -0.015   0.041  -0.015  -0.010  -0.054  -0.013   0.039  -0.013
 -0.010  -0.012  -0.049   0.039   0.003  -0.009  -0.010  -0.044
 -0.040  -0.010   0.011   0.047   0.035  -0.037  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.642  -0.046   2.317  -1.615   1.889  -9.057   0.170  -1.541   1.911  -1.342  -0.648   0.114  -0.683  -0.186  -0.983   0.104
 -0.046  10.943   0.174  -0.115  -2.475   0.169  -8.686  -0.356   0.168   2.507  -0.038  -0.014   0.817  -0.357  -0.055  -0.117
  2.317   0.174   9.225  -1.836  -1.920  -1.538  -0.356  -8.255   1.588   1.212   0.043  -0.051  -0.087  -1.301  -0.069   0.022
 -1.615  -0.115  -1.836  10.079   0.513   1.910   0.165   1.587  -7.944  -0.727  -0.280   0.022   0.039   0.462   0.721  -0.009
  1.889  -2.475  -1.920   0.513  10.488  -1.343   2.505   1.219  -0.725  -8.793   0.747  -0.076  -1.102   0.174   0.192   0.170
 -9.057   0.169  -1.538   1.910  -1.343   8.728  -0.294   0.848  -2.211   0.889   0.686  -0.135   0.701   0.165   1.090  -0.104
  0.170  -8.686  -0.356   0.165   2.505  -0.294   7.744   0.533  -0.228  -2.566   0.046   0.009  -0.854   0.386   0.060   0.133
 -1.541  -0.356  -8.255   1.587   1.219   0.848   0.533   8.466  -1.417  -0.572  -0.061   0.049   0.114   1.424  -0.023  -0.025
  1.911   0.168   1.588  -7.944  -0.725  -2.211  -0.228  -1.417   7.103   0.954   0.309  -0.041  -0.029  -0.492  -0.779   0.005
 -1.342   2.507   1.212  -0.727  -8.793   0.889  -2.566  -0.572   0.954   8.353  -0.847   0.115   1.164  -0.147  -0.269  -0.190
 -0.648  -0.038   0.043  -0.280   0.747   0.686   0.046  -0.061   0.309  -0.847   3.288  -0.615   0.088   0.041  -0.035  -0.018
  0.114  -0.014  -0.051   0.022  -0.076  -0.135   0.009   0.049  -0.041   0.115  -0.615   0.143  -0.020  -0.004   0.005   0.004
 -0.683   0.817  -0.087   0.039  -1.102   0.701  -0.854   0.114  -0.029   1.164   0.088  -0.020   0.621  -0.004   0.065  -0.103
 -0.186  -0.357  -1.301   0.462   0.174   0.165   0.386   1.424  -0.492  -0.147   0.041  -0.004  -0.004   0.509   0.048   0.000
 -0.983  -0.055  -0.069   0.721   0.192   1.090   0.060  -0.023  -0.779  -0.269  -0.035   0.005   0.065   0.048   0.433  -0.010
  0.104  -0.117   0.022  -0.009   0.170  -0.104   0.133  -0.025   0.005  -0.190  -0.018   0.004  -0.103   0.000  -0.010   0.020
  0.005   0.052   0.214  -0.051  -0.011  -0.007  -0.062  -0.247   0.064   0.010  -0.005   0.001   0.000  -0.087  -0.007   0.000
  0.164  -0.006  -0.026  -0.110  -0.034  -0.193   0.002   0.030   0.130   0.053   0.011  -0.002  -0.010  -0.008  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.347   0.234   2.919  -0.296   2.368  -4.825  -0.152  -2.261   0.322  -1.890   0.020  -0.028  -0.296  -0.196  -0.188   0.031
  0.234   9.173  -0.296   0.020  -1.301  -0.155  -6.214   0.202   0.005   1.100  -0.045  -0.015   0.292  -0.111  -0.087  -0.012
  2.919  -0.296   5.243  -1.710  -2.462  -2.262   0.195  -3.197   1.418   1.878  -0.073  -0.022  -0.025  -0.322  -0.193   0.008
 -0.296   0.020  -1.710   8.286   0.011   0.328   0.004   1.414  -5.504  -0.090  -0.053  -0.025   0.010   0.251   0.211  -0.007
  2.368  -1.301  -2.462   0.011   7.603  -1.897   1.098   1.887  -0.086  -5.016   0.078   0.073  -0.387   0.157  -0.037   0.025
 -4.825  -0.155  -2.262   0.328  -1.897   3.028   0.107   1.783  -0.275   1.500  -0.029   0.023   0.211   0.149   0.112  -0.022
 -0.152  -6.214   0.195   0.004   1.098   0.107   4.104  -0.150  -0.017  -0.887   0.035   0.012  -0.209   0.076   0.062   0.009
 -2.261   0.202  -3.197   1.414   1.887   1.783  -0.150   1.749  -1.136  -1.480   0.055   0.015   0.013   0.206   0.169  -0.007
  0.322   0.005   1.418  -5.504  -0.086  -0.275  -0.017  -1.136   3.566   0.084   0.026   0.018  -0.009  -0.181  -0.143   0.005
 -1.890   1.100   1.878  -0.090  -5.016   1.500  -0.887  -1.480   0.084   3.184  -0.033  -0.055   0.271  -0.122   0.043  -0.019
  0.020  -0.045  -0.073  -0.053   0.078  -0.029   0.035   0.055   0.026  -0.033  -0.105   0.062  -0.013   0.002  -0.000   0.003
 -0.028  -0.015  -0.022  -0.025   0.073   0.023   0.012   0.015   0.018  -0.055   0.062  -0.013   0.001   0.003   0.000  -0.001
 -0.296   0.292  -0.025   0.010  -0.387   0.211  -0.209   0.013  -0.009   0.271  -0.013   0.001   0.047  -0.002   0.005  -0.003
 -0.196  -0.111  -0.322   0.251   0.157   0.149   0.076   0.206  -0.181  -0.122   0.002   0.003  -0.002   0.037   0.019  -0.001
 -0.188  -0.087  -0.193   0.211  -0.037   0.112   0.062   0.169  -0.143   0.043  -0.000   0.000   0.005   0.019   0.016  -0.000
  0.031  -0.012   0.008  -0.007   0.025  -0.022   0.009  -0.007   0.005  -0.019   0.003  -0.001  -0.003  -0.001  -0.000   0.000
  0.008  -0.000   0.010  -0.002  -0.008  -0.007   0.002  -0.004   0.001   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.002  -0.001  -0.002  -0.003   0.020   0.004   0.000  -0.000   0.001  -0.014   0.002  -0.000   0.000  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.788   6.014   7.302
    2        0.502   0.792   6.018   7.312
    3        0.499   0.784   6.011   7.294
    4        0.502   0.792   6.018   7.313
    5        0.500   0.786   6.012   7.297
    6        0.503   0.794   6.020   7.318
    7        0.502   0.791   6.017   7.309
    8        0.502   0.790   6.016   7.308
    9        0.503   0.793   6.020   7.317
   10        0.502   0.791   6.017   7.309
   11        0.502   0.790   6.016   7.308
   12        0.503   0.793   6.020   7.317
   13        0.502   0.792   6.018   7.312
   14        0.500   0.786   6.013   7.299
   15        0.504   0.795   6.021   7.320
   16        0.500   0.786   6.012   7.297
   17        0.502   0.793   6.018   7.314
   18        0.499   0.784   6.011   7.294
   19        0.501   0.788   6.014   7.302
   20        0.502   0.792   6.018   7.312
   21        0.499   0.783   6.010   7.292
   22        0.502   0.792   6.018   7.313
   23        0.500   0.785   6.012   7.297
   24        0.503   0.794   6.021   7.318
   25        0.502   0.790   6.016   7.308
   26        0.502   0.790   6.017   7.309
   27        0.503   0.793   6.020   7.316
   28        0.502   0.791   6.017   7.310
   29        0.501   0.790   6.016   7.306
   30        0.503   0.794   6.021   7.318
   31        0.502   0.792   6.018   7.313
   32        0.500   0.786   6.012   7.298
   33        0.504   0.795   6.022   7.321
   34        0.500   0.787   6.013   7.300
   35        0.502   0.792   6.018   7.313
   36        0.499   0.785   6.011   7.295
   37        1.598   3.548   0.000   5.146
   38        1.599   3.542   0.000   5.141
   39        1.598   3.547   0.000   5.145
   40        1.599   3.544   0.000   5.143
   41        1.598   3.558   0.000   5.157
   42        1.599   3.557   0.000   5.155
   43        1.597   3.551   0.000   5.148
   44        1.597   3.558   0.000   5.155
   45        1.598   3.546   0.000   5.144
   46        1.599   3.538   0.000   5.137
   47        1.598   3.543   0.000   5.141
   48        1.599   3.543   0.000   5.142
   49        1.598   3.557   0.000   5.156
   50        1.598   3.554   0.000   5.153
   51        1.597   3.557   0.000   5.154
   52        1.597   3.554   0.000   5.150
   53        1.598   3.541   0.000   5.139
   54        1.599   3.543   0.000   5.142
   55        1.598   3.547   0.000   5.145
   56        1.599   3.538   0.000   5.137
   57        1.598   3.554   0.000   5.152
   58        1.599   3.555   0.000   5.153
   59        1.597   3.557   0.000   5.154
   60        1.597   3.560   0.000   5.157
   61        1.598   3.545   0.000   5.143
   62        1.599   3.545   0.000   5.143
   63        1.598   3.548   0.000   5.146
   64        1.599   3.542   0.000   5.141
   65        1.599   3.555   0.000   5.154
   66        1.599   3.555   0.000   5.153
   67        1.597   3.557   0.000   5.154
   68        1.597   3.559   0.000   5.156
   69        1.598   3.548   0.000   5.146
   70        1.599   3.544   0.000   5.143
   71        1.598   3.546   0.000   5.144
   72        1.599   3.545   0.000   5.144
   73        1.599   3.555   0.000   5.153
   74        1.599   3.549   0.000   5.148
   75        1.597   3.556   0.000   5.153
   76        1.597   3.557   0.000   5.153
   77        1.598   3.546   0.000   5.144
   78        1.599   3.542   0.000   5.141
   79        1.598   3.545   0.000   5.143
   80        1.599   3.544   0.000   5.143
   81        1.598   3.549   0.000   5.147
   82        1.599   3.555   0.000   5.154
   83        1.597   3.558   0.000   5.155
   84        1.597   3.556   0.000   5.153
   85        1.598   3.547   0.000   5.146
   86        1.599   3.542   0.000   5.142
   87        1.598   3.546   0.000   5.144
   88        1.599   3.543   0.000   5.142
   89        1.599   3.555   0.000   5.153
   90        1.598   3.557   0.000   5.156
   91        1.597   3.554   0.000   5.150
   92        1.597   3.557   0.000   5.154
   93        1.598   3.547   0.000   5.145
   94        1.599   3.538   0.000   5.137
   95        1.598   3.541   0.000   5.139
   96        1.599   3.542   0.000   5.141
   97        1.599   3.556   0.000   5.155
   98        1.598   3.554   0.000   5.152
   99        1.597   3.560   0.000   5.157
  100        1.597   3.551   0.000   5.148
  101        1.598   3.543   0.000   5.141
  102        1.599   3.544   0.000   5.143
  103        1.598   3.547   0.000   5.146
  104        1.599   3.538   0.000   5.137
  105        1.598   3.555   0.000   5.153
  106        1.598   3.558   0.000   5.156
  107        1.597   3.558   0.000   5.155
  108        1.597   3.557   0.000   5.154
  109        1.598   3.548   0.000   5.146
  110        1.599   3.542   0.000   5.141
  111        1.598   3.547   0.000   5.145
  112        1.599   3.543   0.000   5.142
  113        1.598   3.558   0.000   5.156
  114        1.599   3.557   0.000   5.155
  115        1.597   3.551   0.000   5.148
  116        1.597   3.558   0.000   5.155
  117        1.598   3.546   0.000   5.144
  118        1.599   3.538   0.000   5.137
  119        1.598   3.543   0.000   5.141
  120        1.599   3.543   0.000   5.142
  121        1.598   3.557   0.000   5.156
  122        1.598   3.554   0.000   5.153
  123        1.597   3.556   0.000   5.153
  124        1.597   3.554   0.000   5.151
  125        1.598   3.541   0.000   5.139
  126        1.599   3.543   0.000   5.142
  127        1.598   3.548   0.000   5.146
  128        1.599   3.538   0.000   5.137
  129        1.598   3.554   0.000   5.152
  130        1.599   3.555   0.000   5.153
  131        1.597   3.557   0.000   5.155
  132        1.597   3.560   0.000   5.157
  133        1.598   3.545   0.000   5.143
  134        1.599   3.545   0.000   5.143
  135        1.598   3.548   0.000   5.146
  136        1.599   3.542   0.000   5.141
  137        1.599   3.555   0.000   5.154
  138        1.599   3.554   0.000   5.153
  139        1.597   3.557   0.000   5.154
  140        1.597   3.559   0.000   5.156
  141        1.598   3.548   0.000   5.146
  142        1.599   3.544   0.000   5.143
  143        1.598   3.546   0.000   5.144
  144        1.599   3.545   0.000   5.143
  145        1.599   3.555   0.000   5.153
  146        1.599   3.549   0.000   5.147
  147        1.597   3.556   0.000   5.153
  148        1.597   3.557   0.000   5.154
  149        1.598   3.546   0.000   5.144
  150        1.599   3.542   0.000   5.141
  151        1.598   3.545   0.000   5.143
  152        1.599   3.544   0.000   5.143
  153        1.599   3.549   0.000   5.147
  154        1.599   3.555   0.000   5.154
  155        1.597   3.559   0.000   5.156
  156        1.597   3.557   0.000   5.153
  157        1.598   3.547   0.000   5.146
  158        1.599   3.542   0.000   5.142
  159        1.598   3.546   0.000   5.144
  160        1.599   3.543   0.000   5.142
  161        1.599   3.555   0.000   5.153
  162        1.598   3.557   0.000   5.156
  163        1.597   3.554   0.000   5.150
  164        1.597   3.557   0.000   5.154
  165        1.598   3.547   0.000   5.145
  166        1.599   3.538   0.000   5.137
  167        1.598   3.541   0.000   5.139
  168        1.599   3.542   0.000   5.141
  169        1.599   3.557   0.000   5.155
  170        1.598   3.554   0.000   5.152
  171        1.597   3.560   0.000   5.157
  172        1.597   3.551   0.000   5.148
  173        1.598   3.543   0.000   5.141
  174        1.599   3.544   0.000   5.143
  175        1.598   3.548   0.000   5.146
  176        1.599   3.538   0.000   5.137
  177        1.598   3.555   0.000   5.153
  178        1.598   3.558   0.000   5.156
  179        1.597   3.558   0.000   5.155
  180        1.597   3.557   0.000   5.154
  181        0.659   1.022   0.000   1.681
  182        0.659   1.021   0.000   1.680
  183        0.659   1.022   0.000   1.681
  184        0.657   1.014   0.000   1.671
  185        0.656   1.009   0.000   1.666
  186        0.659   1.022   0.000   1.681
  187        0.658   1.018   0.000   1.676
  188        0.659   1.023   0.000   1.682
  189        0.659   1.022   0.000   1.682
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.658   1.019   0.000   1.677
  193        0.659   1.023   0.000   1.682
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.657   1.010   0.000   1.667
  197        0.657   1.014   0.000   1.671
  198        0.659   1.022   0.000   1.681
  199        0.659   1.022   0.000   1.682
  200        0.659   1.021   0.000   1.680
  201        0.659   1.022   0.000   1.681
  202        0.657   1.014   0.000   1.671
  203        0.657   1.010   0.000   1.666
  204        0.659   1.023   0.000   1.682
  205        0.658   1.018   0.000   1.676
  206        0.659   1.023   0.000   1.682
  207        0.660   1.023   0.000   1.683
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.658   1.019   0.000   1.677
  211        0.659   1.022   0.000   1.682
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.657   1.010   0.000   1.666
  215        0.657   1.014   0.000   1.671
  216        0.659   1.022   0.000   1.681
--------------------------------------------------
tot        271.898 576.288 216.5851064.771



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.249   3.339
    2        0.020   0.070   3.243   3.333
    3        0.020   0.070   3.254   3.344
    4        0.020   0.070   3.241   3.332
    5        0.020   0.070   3.252   3.342
    6        0.020   0.071   3.240   3.330
    7        0.020   0.070   3.247   3.337
    8        0.020   0.070   3.249   3.339
    9        0.020   0.071   3.243   3.334
   10        0.020   0.070   3.247   3.337
   11        0.020   0.070   3.249   3.340
   12        0.020   0.071   3.243   3.334
   13        0.020   0.070   3.242   3.332
   14        0.020   0.070   3.251   3.342
   15        0.020   0.071   3.238   3.329
   16        0.020   0.070   3.253   3.343
   17        0.020   0.070   3.242   3.332
   18        0.020   0.070   3.254   3.344
   19        0.020   0.070   3.249   3.340
   20        0.020   0.070   3.242   3.333
   21        0.020   0.070   3.255   3.345
   22        0.020   0.070   3.242   3.332
   23        0.020   0.070   3.253   3.343
   24        0.020   0.071   3.239   3.330
   25        0.020   0.070   3.248   3.338
   26        0.020   0.070   3.249   3.339
   27        0.020   0.071   3.244   3.335
   28        0.020   0.070   3.247   3.337
   29        0.020   0.070   3.250   3.341
   30        0.020   0.071   3.242   3.333
   31        0.020   0.070   3.242   3.332
   32        0.020   0.070   3.252   3.342
   33        0.020   0.071   3.238   3.328
   34        0.020   0.070   3.251   3.341
   35        0.020   0.070   3.242   3.333
   36        0.020   0.070   3.253   3.343
   37        0.007   0.122   0.000   0.128
   38        0.006   0.113   0.000   0.119
   39        0.007   0.124   0.000   0.130
   40        0.006   0.113   0.000   0.119
   41        0.009   0.038   0.000   0.047
   42        0.009   0.037   0.000   0.046
   43        0.012   0.127   0.000   0.139
   44        0.012   0.128   0.000   0.140
   45        0.007   0.122   0.000   0.129
   46        0.006   0.113   0.000   0.119
   47        0.007   0.123   0.000   0.129
   48        0.006   0.112   0.000   0.118
   49        0.009   0.038   0.000   0.046
   50        0.009   0.036   0.000   0.045
   51        0.012   0.127   0.000   0.138
   52        0.012   0.128   0.000   0.140
   53        0.007   0.122   0.000   0.128
   54        0.006   0.114   0.000   0.120
   55        0.007   0.123   0.000   0.130
   56        0.006   0.113   0.000   0.119
   57        0.009   0.037   0.000   0.046
   58        0.009   0.036   0.000   0.045
   59        0.012   0.127   0.000   0.139
   60        0.012   0.128   0.000   0.140
   61        0.006   0.121   0.000   0.127
   62        0.006   0.113   0.000   0.120
   63        0.006   0.122   0.000   0.128
   64        0.006   0.112   0.000   0.119
   65        0.009   0.035   0.000   0.044
   66        0.009   0.035   0.000   0.043
   67        0.012   0.128   0.000   0.139
   68        0.012   0.128   0.000   0.140
   69        0.006   0.122   0.000   0.128
   70        0.006   0.113   0.000   0.120
   71        0.006   0.121   0.000   0.127
   72        0.006   0.113   0.000   0.120
   73        0.009   0.035   0.000   0.043
   74        0.009   0.034   0.000   0.043
   75        0.012   0.127   0.000   0.139
   76        0.012   0.128   0.000   0.139
   77        0.006   0.121   0.000   0.127
   78        0.006   0.112   0.000   0.119
   79        0.007   0.121   0.000   0.127
   80        0.006   0.113   0.000   0.120
   81        0.009   0.034   0.000   0.042
   82        0.009   0.035   0.000   0.044
   83        0.012   0.128   0.000   0.140
   84        0.012   0.127   0.000   0.139
   85        0.007   0.123   0.000   0.130
   86        0.006   0.112   0.000   0.118
   87        0.007   0.122   0.000   0.129
   88        0.006   0.114   0.000   0.120
   89        0.009   0.036   0.000   0.045
   90        0.009   0.038   0.000   0.046
   91        0.012   0.128   0.000   0.140
   92        0.012   0.127   0.000   0.139
   93        0.006   0.124   0.000   0.130
   94        0.006   0.113   0.000   0.120
   95        0.007   0.122   0.000   0.128
   96        0.006   0.113   0.000   0.119
   97        0.009   0.037   0.000   0.046
   98        0.009   0.037   0.000   0.046
   99        0.012   0.128   0.000   0.140
  100        0.012   0.127   0.000   0.139
  101        0.007   0.123   0.000   0.129
  102        0.006   0.113   0.000   0.119
  103        0.007   0.122   0.000   0.128
  104        0.006   0.113   0.000   0.119
  105        0.009   0.036   0.000   0.045
  106        0.009   0.038   0.000   0.047
  107        0.012   0.129   0.000   0.140
  108        0.012   0.127   0.000   0.138
  109        0.007   0.122   0.000   0.128
  110        0.006   0.113   0.000   0.119
  111        0.006   0.124   0.000   0.130
  112        0.006   0.113   0.000   0.119
  113        0.009   0.038   0.000   0.046
  114        0.009   0.037   0.000   0.046
  115        0.012   0.127   0.000   0.139
  116        0.012   0.129   0.000   0.140
  117        0.007   0.122   0.000   0.129
  118        0.006   0.113   0.000   0.119
  119        0.007   0.123   0.000   0.129
  120        0.006   0.112   0.000   0.118
  121        0.009   0.038   0.000   0.046
  122        0.009   0.036   0.000   0.045
  123        0.012   0.127   0.000   0.138
  124        0.012   0.128   0.000   0.140
  125        0.007   0.122   0.000   0.128
  126        0.006   0.114   0.000   0.120
  127        0.007   0.123   0.000   0.130
  128        0.006   0.113   0.000   0.119
  129        0.009   0.037   0.000   0.046
  130        0.009   0.036   0.000   0.045
  131        0.012   0.127   0.000   0.139
  132        0.012   0.128   0.000   0.140
  133        0.006   0.121   0.000   0.127
  134        0.006   0.113   0.000   0.120
  135        0.006   0.122   0.000   0.128
  136        0.006   0.112   0.000   0.119
  137        0.009   0.035   0.000   0.044
  138        0.009   0.035   0.000   0.043
  139        0.012   0.128   0.000   0.139
  140        0.012   0.128   0.000   0.140
  141        0.006   0.122   0.000   0.128
  142        0.006   0.113   0.000   0.120
  143        0.006   0.121   0.000   0.127
  144        0.006   0.113   0.000   0.119
  145        0.009   0.035   0.000   0.043
  146        0.009   0.034   0.000   0.042
  147        0.012   0.127   0.000   0.139
  148        0.012   0.128   0.000   0.139
  149        0.006   0.121   0.000   0.127
  150        0.006   0.112   0.000   0.119
  151        0.007   0.121   0.000   0.127
  152        0.006   0.113   0.000   0.120
  153        0.009   0.034   0.000   0.042
  154        0.009   0.035   0.000   0.043
  155        0.012   0.128   0.000   0.140
  156        0.012   0.127   0.000   0.139
  157        0.007   0.123   0.000   0.130
  158        0.006   0.112   0.000   0.118
  159        0.007   0.122   0.000   0.129
  160        0.006   0.114   0.000   0.120
  161        0.009   0.036   0.000   0.045
  162        0.009   0.038   0.000   0.046
  163        0.012   0.128   0.000   0.140
  164        0.012   0.127   0.000   0.139
  165        0.006   0.124   0.000   0.130
  166        0.006   0.113   0.000   0.120
  167        0.007   0.121   0.000   0.128
  168        0.006   0.113   0.000   0.119
  169        0.009   0.037   0.000   0.046
  170        0.009   0.037   0.000   0.046
  171        0.012   0.128   0.000   0.140
  172        0.012   0.127   0.000   0.139
  173        0.007   0.123   0.000   0.129
  174        0.006   0.113   0.000   0.119
  175        0.007   0.122   0.000   0.128
  176        0.006   0.113   0.000   0.119
  177        0.009   0.036   0.000   0.045
  178        0.009   0.038   0.000   0.047
  179        0.012   0.129   0.000   0.140
  180        0.012   0.127   0.000   0.138
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.026   0.000   0.036
  187        0.011   0.026   0.000   0.036
  188        0.011   0.026   0.000   0.036
  189        0.011   0.026   0.000   0.036
  190        0.011   0.025   0.000   0.036
  191        0.011   0.026   0.000   0.036
  192        0.011   0.026   0.000   0.037
  193        0.011   0.026   0.000   0.037
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.026   0.000   0.037
  205        0.011   0.026   0.000   0.036
  206        0.011   0.026   0.000   0.036
  207        0.011   0.026   0.000   0.036
  208        0.011   0.026   0.000   0.036
  209        0.011   0.026   0.000   0.036
  210        0.011   0.026   0.000   0.037
  211        0.011   0.026   0.000   0.037
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.309  17.803 116.873 136.984

    CHARGE:  cpu time      0.1106: real time      0.1106
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0218: real time      1.0223
    STRESS:  cpu time      7.4399: real time      7.4453
    FORCOR:  cpu time      1.1233: real time      1.1238
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3271.17467  3271.17467  3271.17467
  Ewald  -23262.51914-17490.60346-19574.80807     0.37171    -0.11718   980.42433
  Hartree  8181.37605 10733.30328 10002.03324     0.10828    -0.05201   515.23369
  E(xc)   -6626.80117 -6633.57876 -6631.66097    -0.00089     0.00068     4.75583
  Local   -3935.13280-12152.42102 -9359.41972    -0.44547     0.15868 -1577.01192
  n-local -2848.83560 -2776.40647 -2797.73885     0.01984    -0.00262   -12.72941
  augment  2451.54583  2415.25890  2421.43531    -0.00392     0.00142     6.05340
  Kinetic 22771.00125 22643.41414 22669.95079     0.00063     0.00633    85.03555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.80910    10.14127     0.96640     0.05018    -0.00470     1.76147
  in kB       1.08417     6.07753     0.57915     0.03007    -0.00281     1.05563
  external pressure =        2.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2673.47
      direct lattice vectors                 reciprocal lattice vectors
    11.436183687 -0.000031783  0.354367540     0.087517648  0.000000263 -0.002449147
    -0.000047804 16.010789102  0.000014294     0.000000175  0.062457883 -0.000000059
     0.408957491  0.000012691 14.613657430    -0.002122221 -0.000000067  0.068488529

  length of vectors
    11.441672679 16.010789102 14.619378568     0.087551910  0.062457883  0.068521401


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.214E+02 0.280E+02 0.166E+02   0.194E+02 -.274E+02 -.164E+02   0.194E+01 -.390E+00 -.307E+00   -.123E-01 0.156E-02 0.327E-02
   -.220E+02 -.278E+02 0.154E+02   0.201E+02 0.272E+02 -.151E+02   0.199E+01 0.420E+00 -.347E+00   -.989E-02 -.462E-02 0.768E-02
   -.229E+02 0.290E+02 0.148E+02   0.211E+02 -.284E+02 -.147E+02   0.194E+01 -.401E+00 -.272E+00   -.110E-01 0.423E-03 0.537E-02
   -.228E+02 -.273E+02 0.173E+02   0.209E+02 0.266E+02 -.171E+02   0.200E+01 0.425E+00 -.355E+00   -.114E-01 -.483E-02 0.457E-02
   -.207E+02 0.280E+02 0.141E+02   0.189E+02 -.274E+02 -.139E+02   0.193E+01 -.380E+00 -.282E+00   -.920E-02 0.147E-02 0.688E-02
   -.242E+02 -.284E+02 0.149E+02   0.224E+02 0.279E+02 -.148E+02   0.197E+01 0.409E+00 -.292E+00   -.106E-01 -.348E-02 0.440E-02
   -.213E+02 0.314E+02 0.158E+02   0.195E+02 -.308E+02 -.155E+02   0.192E+01 -.390E+00 -.291E+00   -.104E-01 0.659E-02 0.674E-02
   -.216E+02 -.318E+02 0.155E+02   0.199E+02 0.313E+02 -.153E+02   0.191E+01 0.404E+00 -.273E+00   -.108E-01 -.494E-02 0.494E-02
   -.216E+02 0.306E+02 0.159E+02   0.199E+02 -.300E+02 -.158E+02   0.189E+01 -.371E+00 -.260E+00   -.101E-01 0.669E-02 0.339E-02
   -.213E+02 -.312E+02 0.160E+02   0.195E+02 0.306E+02 -.158E+02   0.192E+01 0.392E+00 -.298E+00   -.108E-01 -.698E-02 0.683E-02
   -.216E+02 0.318E+02 0.155E+02   0.198E+02 -.312E+02 -.153E+02   0.191E+01 -.402E+00 -.273E+00   -.109E-01 0.498E-02 0.530E-02
   -.216E+02 -.304E+02 0.158E+02   0.199E+02 0.298E+02 -.157E+02   0.189E+01 0.367E+00 -.259E+00   -.974E-02 -.688E-02 0.379E-02
   -.230E+02 0.274E+02 0.174E+02   0.210E+02 -.268E+02 -.172E+02   0.200E+01 -.428E+00 -.356E+00   -.119E-01 0.479E-02 0.461E-02
   -.206E+02 -.281E+02 0.142E+02   0.188E+02 0.275E+02 -.140E+02   0.192E+01 0.375E+00 -.279E+00   -.881E-02 -.164E-02 0.618E-02
   -.241E+02 0.284E+02 0.148E+02   0.223E+02 -.279E+02 -.147E+02   0.197E+01 -.403E+00 -.290E+00   -.103E-01 0.374E-02 0.471E-02
   -.214E+02 -.282E+02 0.165E+02   0.194E+02 0.276E+02 -.163E+02   0.194E+01 0.395E+00 -.305E+00   -.123E-01 -.140E-02 0.351E-02
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 -----------------------------------------------------------------------------------------------
   -.560E+02 -.195E-01 0.974E+02   -.177E-11 -.113E-11 -.107E-11   0.574E+02 0.238E-01 -.101E+03   -.655E+00 -.328E-03 0.305E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56851      3.54462      2.21245        -0.106846      0.316953     -0.163344
      4.49668      1.79114      4.72745        -0.059979     -0.218649     -0.004102
      1.69664      3.54603      7.08174         0.042033      0.195261     -0.097921
      4.63327      1.79195      9.60497        -0.098595     -0.245147     -0.150610
      1.83677      3.54538     11.94665         0.014279      0.255492      0.022666
      4.76259      1.78956     14.47643         0.062578     -0.139077     -0.123301
      1.56844      8.88642      2.20741         0.033126      0.236513     -0.046436
      4.49478      7.12228      4.73386         0.034237     -0.171831     -0.071704
      1.70181      8.88503      7.08401         0.076993      0.269817     -0.165169
      4.63265      7.12470      9.60317         0.017149     -0.249262     -0.056134
      1.84014      8.88834     11.95224         0.034417      0.175174     -0.076926
      4.76507      7.12585     14.47932         0.087190     -0.274325     -0.159098
      1.56964     14.21923      2.20980        -0.096872      0.232831     -0.151055
      4.49091     12.46546      4.72889         0.020215     -0.258288      0.011195
      1.69872     14.22118      7.08085         0.068489      0.142339     -0.114341
      4.63200     12.46575      9.60771        -0.110015     -0.303325     -0.157041
      1.84215     14.21979     11.94588        -0.065163      0.220305     -0.008883
      4.76008     12.46455     14.47656         0.042575     -0.191805     -0.085508
      7.28640      3.54487      2.38968        -0.102392      0.305551     -0.166172
     10.21495      1.79084      4.90468        -0.066514     -0.208319     -0.006770
      7.41480      3.54623      7.25882         0.040030      0.188299     -0.093559
     10.35123      1.79189      9.78232        -0.094175     -0.243091     -0.157033
      7.55479      3.54531     12.12375         0.016445      0.256991      0.024566
     10.48029      1.78941     14.65351         0.073182     -0.134451     -0.118052
      7.28620      8.88639      2.38451         0.043390      0.236937     -0.043179
     10.21256      7.12225      4.91140         0.043643     -0.171109     -0.082806
      7.41962      8.88485      7.26151         0.084261      0.274043     -0.174890
     10.35027      7.12437      9.78042         0.030622     -0.239186     -0.057801
      7.55777      8.88859     12.12951         0.046597      0.167685     -0.082396
     10.48279      7.12576     14.65671         0.098965     -0.270742     -0.165648
      7.28753     14.21922      2.38695        -0.092090      0.232519     -0.149455
     10.20901     12.46552      4.90583         0.019275     -0.263211      0.020487
      7.41687     14.22134      7.25797         0.064350      0.136773     -0.114054
     10.35000     12.46592      9.78516        -0.105774     -0.308339     -0.166666
      7.56038     14.21987     12.12300        -0.067320      0.216581     -0.006245
     10.47794     12.46451     14.65396         0.049297     -0.193235     -0.092993
      1.45190      3.74228      3.97752         0.072251     -0.097513      0.059363
      1.58651      1.81737      1.80034        -0.048137     -0.082520     -0.008046
      4.23503      1.60334      1.62557         0.028682      0.047249      0.157067
      4.52138      3.51872      4.32213        -0.073181      0.105903     -0.052208
     11.40731      0.56852      4.51168         0.050025      0.005058     -0.052107
      2.76245      4.76542      1.80609        -0.007556     -0.065386     -0.013232
      0.10732      4.20536      1.38017         0.145970     -0.094790     -0.166495
      3.03832      1.13599      3.89884         0.071192      0.066558     -0.015690
      1.58485      3.73732      8.85022         0.040119     -0.077211      0.037755
      1.71857      1.81308      6.66706         0.058880     -0.026394      0.050495
      4.37620      1.60182      6.49495        -0.071710      0.021023      0.106593
      4.65387      3.51859      9.19622        -0.059911      0.112234     -0.032644
     11.54226      0.56838      9.38149         0.030342      0.000097     -0.031833
      2.89932      4.76442      6.67813        -0.071585     -0.073257      0.010933
      0.24367      4.20303      6.24628         0.099664     -0.071280     -0.013124
      3.17287      1.13767      8.77327         0.099621      0.064295     -0.146650
      1.73061      3.73950     13.71840        -0.129428     -0.022430      0.048351
      1.86214      1.81445     11.54057        -0.086196     -0.019227     -0.016095
      4.50941      1.60085     11.36754         0.055195      0.060737      0.124650
      4.78643      3.51856     14.06209         0.115127      0.161952      0.037618
     11.68109      0.57356     14.25234         0.016332     -0.097945      0.018145
      3.03712      4.76394     11.54670        -0.039067     -0.030639     -0.005487
      0.37987      4.20495     11.11891         0.094835     -0.082486      0.014509
      3.31339      1.13858     13.64050         0.003804      0.023209     -0.033361
      1.45684      9.08867      3.97207        -0.001385     -0.099026      0.105253
      1.60197      7.15821      1.79942        -0.106488     -0.069837     -0.037201
      4.24448      6.92347      1.62549         0.054586      0.103644      0.176111
      4.52705      8.85181      4.32177        -0.034865      0.074924     -0.000134
     11.41701      5.90854      4.51037        -0.029190      0.034408     -0.024630
      2.76944     10.10345      1.80682        -0.019770     -0.012955     -0.018691
      0.11526      9.54907      1.37822         0.042257     -0.063564     -0.076940
      3.04353      6.46176      3.90046         0.051941      0.052445     -0.017205
      1.58986      9.08757      8.84368         0.055663     -0.106143      0.176490
      1.73454      7.15857      6.66961        -0.063916     -0.114310     -0.012446
      4.38104      6.92147      6.49740         0.024521      0.111198      0.119703
      4.66559      8.85249      9.19504        -0.115956      0.069182     -0.041877
     11.55108      5.90695      9.37991        -0.020973      0.023352     -0.023006
      2.90860     10.09592      6.67647        -0.027870      0.163978      0.056795
      0.25409      9.54968      6.24921         0.019192     -0.049728     -0.128201
      3.17857      6.46182      8.77395         0.052310      0.068710     -0.077335
      1.72626      9.08952     13.71566         0.030407     -0.110729      0.116895
      1.87264      7.15873     11.54023        -0.040834     -0.068165     -0.000838
      4.51989      6.92239     11.36752         0.010597      0.104739      0.104989
      4.79854      8.85232     14.06523        -0.077288      0.108708     -0.018180
     11.69042      5.91522     14.24895        -0.030988     -0.177009      0.065339
      3.04438     10.10218     11.55124        -0.031149     -0.037793     -0.025009
      0.38885      9.54921     11.11875         0.053361     -0.054364     -0.021005
      3.31785      6.46105     13.64456         0.015152      0.049716     -0.124292
      1.44552     14.40999      3.97240         0.061449     -0.061692      0.120523
      1.59018     12.49206      1.80049        -0.047499     -0.105799     -0.024155
      4.23978     12.27291      1.63181         0.033245      0.076449      0.033715
      4.51705     14.19607      4.32237        -0.096354      0.019922     -0.015660
     11.40966     11.24743      4.50547        -0.037784      0.015547      0.000259
      2.76077     15.44258      1.80911         0.028856     -0.002366     -0.035396
      0.10909     14.87315      1.37807         0.101846     -0.063163     -0.151542
      3.03453     11.80565      3.90092         0.088890      0.079692      0.002408
      1.58073     14.40755      8.84350         0.022806     -0.044440      0.165819
      1.72324     12.49267      6.66722         0.106258     -0.170181      0.026558
      4.38461     12.27085      6.50000        -0.114295      0.027700      0.051927
      4.64996     14.19447      9.19562        -0.044420      0.050741     -0.000072
     11.54454     11.24532      9.37820        -0.016206      0.068684     -0.008212
      2.89910     15.43691      6.67989         0.023874      0.104591      0.014836
      0.25018     14.87216      6.24497        -0.006741     -0.020762     -0.028160
      3.17009     11.80504      8.77497         0.164410      0.101665     -0.142332
      1.72171     14.40917     13.71286        -0.071426     -0.022585      0.117477
      1.86692     12.49274     11.54032        -0.070226     -0.120931     -0.051473
      4.51545     12.26794     11.37392         0.079057      0.100989      0.031303
      4.78244     14.19766     14.06248         0.051935      0.021385      0.051629
     11.68066     11.24634     14.25039        -0.068703      0.074954      0.009039
      3.03471     15.44175     11.55281         0.052401      0.007934     -0.050554
      0.38370     14.87522     11.11740         0.072570     -0.066300     -0.018483
      3.30730     11.80770     13.64156         0.091834      0.068562     -0.009383
      7.16984      3.74229      4.15470         0.077359     -0.098746      0.058743
      7.30453      1.81723      1.97748        -0.045359     -0.076988     -0.005540
      9.95317      1.60337      1.80266         0.025553      0.044878      0.160080
     10.23931      3.51848      4.49920        -0.066118      0.109038     -0.048049
      5.68937      0.56855      4.33445         0.044101      0.008454     -0.049459
      8.48047      4.76553      1.98330        -0.006886     -0.069881     -0.013880
      5.82552      4.20527      1.55720         0.142215     -0.093366     -0.164558
      8.75646      1.13605      4.07609         0.070797      0.064910     -0.017498
      7.30270      3.73736      9.02787         0.045360     -0.079038      0.023959
      7.43671      1.81265      6.84421         0.057684     -0.012230      0.052226
     10.09427      1.60176      6.67198        -0.069782      0.020240      0.110248
     10.37184      3.51880      9.37324        -0.054840      0.106766     -0.029311
      5.82393      0.56855      9.20429         0.036905     -0.006183     -0.032703
      8.61759      4.76483      6.85539        -0.075344     -0.086862      0.009473
      5.96161      4.20309      6.42333         0.104554     -0.073100     -0.010365
      8.89095      1.13763      8.95039         0.101205      0.064132     -0.144403
      7.44857      3.73954     13.89575        -0.124622     -0.024782      0.040414
      7.58053      1.81417     11.71776        -0.095657     -0.009559     -0.017590
     10.22715      1.60086     11.54468         0.063043      0.063121      0.124985
     10.50434      3.51852     14.23933         0.119865      0.163702      0.038959
      5.96297      0.57344     14.07519         0.017461     -0.092382      0.017468
      8.75525      4.76400     11.72371        -0.040356     -0.033042     -0.002235
      6.09798      4.20497     11.29587         0.094900     -0.083123      0.025378
      9.03170      1.13874     13.81752        -0.003714      0.020036     -0.029177
      7.17486      9.08872      4.14937        -0.001389     -0.100381      0.100259
      7.32008      7.15784      1.97659        -0.108759     -0.061153     -0.036281
      9.96244      6.92341      1.80234         0.056371      0.103424      0.186585
     10.24520      8.85186      4.49895        -0.034627      0.071872      0.000775
      5.69875      5.90836      4.33350        -0.024582      0.042294     -0.032264
      8.48774     10.10359      1.98397        -0.026477     -0.020634     -0.017716
      5.83339      9.54904      1.55517         0.040260     -0.063452     -0.071078
      8.76176      6.46174      4.07769         0.048668      0.051264     -0.021341
      7.30750      9.08779      9.02090         0.070949     -0.113753      0.172896
      7.45302      7.15826      6.84688        -0.074883     -0.103169     -0.014407
     10.09871      6.92137      6.67439         0.037006      0.115109      0.124118
     10.38338      8.85248      9.37207        -0.105106      0.070399     -0.036364
      5.83286      5.90702      9.20278        -0.018434      0.022143     -0.025024
      8.62694     10.09570      6.85334        -0.034736      0.168953      0.065555
      5.97221      9.54964      6.42623         0.018403     -0.050050     -0.123503
      8.89695      6.46187      8.95081         0.046104      0.067274     -0.067169
      7.44404      9.08965     13.89291         0.039583     -0.114799      0.113259
      7.59074      7.15828     11.71725        -0.040297     -0.052957      0.003359
     10.23808      6.92235     11.54457         0.008840      0.103218      0.111259
     10.51653      8.85215     14.24233        -0.071904      0.113286     -0.015499
      5.97236      5.91502     14.07179        -0.030886     -0.169475      0.062285
      8.76269     10.10248     11.72831        -0.038594     -0.047531     -0.021861
      6.10703      9.54928     11.29546         0.052141     -0.056389     -0.006408
      9.03617      6.46112     13.82192         0.006619      0.046049     -0.130468
      7.16356     14.40999      4.14953         0.063289     -0.063006      0.121940
      7.30825     12.49214      1.97771        -0.046235     -0.108512     -0.024670
      9.95789     12.27289      1.80865         0.031943      0.075829      0.046048
     10.23529     14.19604      4.49952        -0.099226      0.021563     -0.017731
      5.69156     11.24742      4.32826        -0.038900      0.017848      0.000009
      8.47884     15.44232      1.98624         0.030288      0.003816     -0.033578
      5.82740     14.87302      1.55525         0.096118     -0.060917     -0.152025
      8.75252     11.80550      4.07808         0.091332      0.081832      0.002591
      7.29896     14.40746      9.02060         0.018099     -0.041557      0.170659
      7.44106     12.49283      6.84424         0.115490     -0.176207      0.032236
     10.10293     12.27084      6.67730        -0.121700      0.026265      0.048652
     10.36823     14.19393      9.37293        -0.045783      0.065904     -0.002566
      5.82669     11.24467      9.20120        -0.024135      0.092112     -0.013804
      8.61698     15.43690      6.85717         0.029967      0.105231      0.012070
      5.96829     14.87214      6.42228        -0.007789     -0.020505     -0.032699
      8.88859     11.80519      8.95256         0.152891      0.097149     -0.156062
      7.43964     14.40922     13.89024        -0.065665     -0.024887      0.110398
      7.58497     12.49252     11.71739        -0.069573     -0.112775     -0.049117
     10.23349     12.26791     11.55050         0.079761      0.101541      0.049187
     10.50035     14.19739     14.23972         0.057735      0.029557      0.051513
      5.96252     11.24609     14.07334        -0.068709      0.084833      0.005133
      8.75282     15.44203     11.72998         0.051573     -0.001077     -0.051300
      6.10175     14.87521     11.29472         0.074270     -0.066023     -0.023846
      9.02554     11.80767     13.81887         0.087780      0.067894     -0.017263
     11.53985      4.37021      5.00239        -0.062388     -0.012518      0.117453
      2.89006      0.96828      2.30283        -0.040389      0.053743      0.049679
     11.67365      4.36944      9.87631        -0.042700     -0.005607      0.052322
      3.02736      0.96716      7.17288        -0.045268      0.075216      0.050524
     11.81213      4.36979     14.74481        -0.038459      0.014861      0.087207
      3.16472      0.96785     12.04516        -0.044208      0.061631      0.021602
     11.54108      9.71102      5.00411        -0.012921     -0.056755      0.081699
      2.89574      6.29965      2.30428        -0.027476      0.052843      0.047991
     11.67722      9.71103      9.87678        -0.026013     -0.046606      0.052494
      3.02958      6.30049      7.17564        -0.010948      0.022031      0.062620
     11.81111      9.71050     14.74813        -0.010443     -0.023807      0.060348
      3.16856      6.29990     12.04525        -0.018965      0.057817      0.083578
     11.53705     15.04292      5.00435        -0.037209     -0.065249      0.017622
      2.89202     11.64111      2.30369        -0.040905      0.008008      0.050458
     11.67197     15.04266      9.87570        -0.042984     -0.052356      0.042570
      3.03043     11.64084      7.17192        -0.042628     -0.010933      0.096716
     11.80906     15.04340     14.74554        -0.047171     -0.072907      0.053330
      3.16690     11.64030     12.04343        -0.058044      0.015795      0.117236
      5.82179      4.37031      4.82500        -0.061223     -0.018398      0.129492
      8.60817      0.96818      2.48009        -0.041254      0.054542      0.045868
      5.95538      4.36952      9.69917        -0.040419     -0.005311      0.048970
      8.74559      0.96705      7.35008        -0.048911      0.079040      0.049607
      6.09399      4.36985     14.56753        -0.035760      0.011619      0.090163
      8.88282      0.96788     12.22246        -0.046529      0.059685      0.018291
      5.82288      9.71110      4.82692        -0.010435     -0.059510      0.079838
      8.61393      6.29961      2.48148        -0.029265      0.054249      0.051480
      5.95911      9.71088      9.69951        -0.028406     -0.043762      0.055282
      8.74779      6.30064      7.35294        -0.013485      0.015792      0.056949
      6.09302      9.71052     14.57088        -0.014154     -0.024314      0.064167
      8.88676      6.29992     12.22262        -0.020531      0.056911      0.078811
      5.81901     15.04286      4.82713        -0.041691     -0.060552      0.020347
      8.61017     11.64118      2.48085        -0.043232      0.006668      0.050363
      5.95391     15.04276      9.69849        -0.041621     -0.054554      0.044240
      8.74846     11.64087      7.34935        -0.040813     -0.013446      0.090109
      6.09095     15.04345     14.56840        -0.045425     -0.073997      0.054640
      8.88513     11.64053     12.22062        -0.061112      0.010795      0.119231
 -----------------------------------------------------------------------------------
    total drift:                                0.764119      0.003968     -3.629517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.78503783 eV

  energy  without entropy=    -2067.78503783  energy(sigma->0) =    -2067.78503783

 d Force = 0.4197358E-01[-0.938E-02, 0.933E-01]  d Energy = 0.4219488E-01-0.221E-03
 d Force =-0.9823742E+02[-0.974E+02,-0.991E+02]  d Ewald  =-0.1100013E+03 0.118E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8669: real time      2.8684


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1742
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23668.67 KBytes
  max/ min on nodes  :       5917.50       5916.92

    ORTHCH:  cpu time      0.8480: real time      0.8486
     LOOP+:  cpu time    146.7404: real time    147.0854


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1124: real time      1.1131
    SETDIJ:  cpu time      1.7519: real time      1.7527
     EDDAV:  cpu time     12.0819: real time     12.0910
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3491: real time      0.3491
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.2978: real time     15.3084

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1450996E-01  (-0.1383216E+01)
 number of electron    1296.0000038 magnetization     143.9999996
 augmentation part      230.5059936 magnetization     101.5372184

 Broyden mixing:
  rms(total) = 0.22458E+00    rms(broyden)= 0.22429E+00
  rms(prec ) = 0.22845E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28921.27977275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.50322669
  PAW double counting   =    189698.90072915  -190574.40291699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7933.76307967
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.77050459 eV

  energy without entropy =    -2067.77050459  energy(sigma->0) =    -2067.77050459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1228: real time      1.1402
    SETDIJ:  cpu time      1.7558: real time      1.7567
    EDDIAG:  cpu time      2.3472: real time      2.3492
  RMM-DIIS:  cpu time      8.5125: real time      8.5195
    ORTHCH:  cpu time      0.6706: real time      0.6713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3465: real time      0.3465
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.7574: real time     14.7855

 eigenvalue-minimisations  :  3622
 total energy-change (2. order) :-0.5798502E-01  (-0.3153626E-01)
 number of electron    1296.0000038 magnetization     143.9999997
 augmentation part      230.6578383 magnetization     101.5154379

 Broyden mixing:
  rms(total) = 0.19069E+00    rms(broyden)= 0.19066E+00
  rms(prec ) = 0.19326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5230
  0.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28937.40014149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.78285737
  PAW double counting   =    189710.37984579  -190585.31774231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7919.54461796
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.82848962 eV

  energy without entropy =    -2067.82848961  energy(sigma->0) =    -2067.82848961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1240: real time      1.1386
    SETDIJ:  cpu time      1.7492: real time      1.7500
    EDDIAG:  cpu time      2.3182: real time      2.3195
  RMM-DIIS:  cpu time      8.8865: real time      8.8945
    ORTHCH:  cpu time      0.6320: real time      0.6333
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3427: real time      0.3427
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0551: real time     15.0810

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.1713571E-01  (-0.6638455E-02)
 number of electron    1296.0000038 magnetization     143.9999997
 augmentation part      230.4173423 magnetization     101.5430854

 Broyden mixing:
  rms(total) = 0.10743E+00    rms(broyden)= 0.10741E+00
  rms(prec ) = 0.10929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5647
  0.7319  0.3975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28942.33934269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.67876273
  PAW double counting   =    189710.38073363  -190586.06995318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7913.76713480
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.84562532 eV

  energy without entropy =    -2067.84562532  energy(sigma->0) =    -2067.84562532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1261: real time      1.1395
    SETDIJ:  cpu time      1.7504: real time      1.7514
    EDDIAG:  cpu time      2.3402: real time      2.3417
  RMM-DIIS:  cpu time      8.9045: real time      8.9117
    ORTHCH:  cpu time      0.6515: real time      0.6520
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3454: real time      0.3454
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1205: real time     15.1441

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.2664756E-03  (-0.1545118E-02)
 number of electron    1296.0000038 magnetization     143.9999998
 augmentation part      230.5059880 magnetization     101.5129227

 Broyden mixing:
  rms(total) = 0.54128E-01    rms(broyden)= 0.54111E-01
  rms(prec ) = 0.55705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  1.2347  0.6612  0.3604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28944.56522000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.02043164
  PAW double counting   =    189696.61156125  -190571.93497153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7912.24900214
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.84589180 eV

  energy without entropy =    -2067.84589180  energy(sigma->0) =    -2067.84589180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1387
    SETDIJ:  cpu time      1.7559: real time      1.7568
    EDDIAG:  cpu time      2.5339: real time      2.5356
  RMM-DIIS:  cpu time      8.6254: real time      8.6323
    ORTHCH:  cpu time      0.6337: real time      0.6352
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3453: real time      0.3453
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0196: real time     15.0465

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.4190445E-03  (-0.4928227E-03)
 number of electron    1296.0000038 magnetization     143.9999999
 augmentation part      230.4174482 magnetization     101.5183892

 Broyden mixing:
  rms(total) = 0.42864E-01    rms(broyden)= 0.42849E-01
  rms(prec ) = 0.43719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9050
  1.8955  0.7769  0.6175  0.3300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28946.25311778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.92356145
  PAW double counting   =    189678.37830163  -190553.87206055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7910.29430458
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.84631084 eV

  energy without entropy =    -2067.84631084  energy(sigma->0) =    -2067.84631084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1239: real time      1.1390
    SETDIJ:  cpu time      1.7489: real time      1.7497
    EDDIAG:  cpu time      2.3441: real time      2.3463
  RMM-DIIS:  cpu time      8.3509: real time      8.3584
    ORTHCH:  cpu time      0.6398: real time      0.6411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3436: real time      0.3437
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.5537: real time     14.5808

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) : 0.9379673E-04  (-0.2038375E-03)
 number of electron    1296.0000038 magnetization     144.0000000
 augmentation part      230.4638684 magnetization     101.5036494

 Broyden mixing:
  rms(total) = 0.12814E-01    rms(broyden)= 0.12771E-01
  rms(prec ) = 0.13073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9755
  2.1094  1.1626  0.7104  0.5679  0.3271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28945.82784650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98244514
  PAW double counting   =    189664.50182601  -190539.71655313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7911.05739756
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.84621705 eV

  energy without entropy =    -2067.84621705  energy(sigma->0) =    -2067.84621705


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1376
    SETDIJ:  cpu time      1.7523: real time      1.7531
    EDDIAG:  cpu time      2.5426: real time      2.5440
  RMM-DIIS:  cpu time      7.9927: real time      8.0000
    ORTHCH:  cpu time      0.6415: real time      0.6420
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     14.0524: real time     14.0775

 eigenvalue-minimisations  :  3283
 total energy-change (2. order) :-0.7617401E-04  (-0.6294374E-04)
 number of electron    1296.0000038 magnetization     144.0000000
 augmentation part      230.4638684 magnetization     101.5036494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3267.35132675
  Ewald energy   TEWEN  =    -60283.38205233
  -Hartree energ DENC   =    -28945.29712230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89010747
  PAW double counting   =    189661.53273584  -190536.69676746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7911.54655576
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.84629322 eV

  energy without entropy =    -2067.84629322  energy(sigma->0) =    -2067.84629322


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6736       2 -54.6745       3 -54.6687       4 -54.6735       5 -54.6708
       6 -54.6660       7 -54.6724       8 -54.6723       9 -54.6650      10 -54.6734
      11 -54.6721      12 -54.6649      13 -54.6737      14 -54.6705      15 -54.6657
      16 -54.6744      17 -54.6743      18 -54.6691      19 -54.6737      20 -54.6744
      21 -54.6689      22 -54.6735      23 -54.6709      24 -54.6657      25 -54.6725
      26 -54.6719      27 -54.6649      28 -54.6730      29 -54.6724      30 -54.6643
      31 -54.6734      32 -54.6704      33 -54.6657      34 -54.6736      35 -54.6745
      36 -54.6686      37 -77.0041      38 -76.9218      39 -77.0070      40 -76.9287
      41 -77.2924      42 -77.2851      43 -76.8051      44 -76.8279      45 -76.9913
      46 -76.8992      47 -76.9942      48 -76.9298      49 -77.2868      50 -77.2673
      51 -76.8290      52 -76.8154      53 -76.9840      54 -76.9124      55 -77.0084
      56 -76.9125      57 -77.2755      58 -77.2770      59 -76.8277      60 -76.8445
      61 -77.0070      62 -76.9235      63 -77.0173      64 -76.9189      65 -77.2894
      66 -77.2904      67 -76.8281      68 -76.8326      69 -77.0176      70 -76.9217
      71 -77.0092      72 -76.9261      73 -77.2905      74 -77.2779      75 -76.8314
      76 -76.8265      77 -77.0095      78 -76.9188      79 -77.0081      80 -76.9216
      81 -77.2765      82 -77.2903      83 -76.8320      84 -76.8326      85 -77.0082
      86 -76.9286      87 -76.9901      88 -76.9135      89 -77.2774      90 -77.2873
      91 -76.8152      92 -76.8282      93 -77.0074      94 -76.9137      95 -76.9864
      96 -76.9181      97 -77.2840      98 -77.2771      99 -76.8462     100 -76.8033
     101 -76.9957     102 -76.9302     103 -77.0013     104 -76.8993     105 -77.2681
     106 -77.2931     107 -76.8280     108 -76.8307     109 -77.0045     110 -76.9208
     111 -77.0068     112 -76.9287     113 -77.2916     114 -77.2850     115 -76.8061
     116 -76.8280     117 -76.9897     118 -76.8974     119 -76.9946     120 -76.9291
     121 -77.2878     122 -77.2667     123 -76.8288     124 -76.8154     125 -76.9835
     126 -76.9119     127 -77.0087     128 -76.9119     129 -77.2762     130 -77.2766
     131 -76.8278     132 -76.8463     133 -77.0066     134 -76.9226     135 -77.0186
     136 -76.9183     137 -77.2906     138 -77.2891     139 -76.8290     140 -76.8331
     141 -77.0188     142 -76.9215     143 -77.0107     144 -76.9244     145 -77.2920
     146 -77.2768     147 -76.8315     148 -76.8283     149 -77.0099     150 -76.9170
     151 -77.0084     152 -76.9212     153 -77.2771     154 -77.2887     155 -76.8334
     156 -76.8338     157 -77.0083     158 -76.9288     159 -76.9916     160 -76.9135
     161 -77.2777     162 -77.2873     163 -76.8166     164 -76.8278     165 -77.0074
     166 -76.9139     167 -76.9852     168 -76.9196     169 -77.2834     170 -77.2779
     171 -76.8468     172 -76.8042     173 -76.9950     174 -76.9299     175 -77.0035
     176 -76.8996     177 -77.2688     178 -77.2934     179 -76.8281     180 -76.8314
     181 -89.9120     182 -89.9106     183 -89.9101     184 -89.9231     185 -89.9346
     186 -89.9100     187 -89.9182     188 -89.9089     189 -89.9092     190 -89.9104
     191 -89.9095     192 -89.9168     193 -89.9085     194 -89.9112     195 -89.9109
     196 -89.9327     197 -89.9231     198 -89.9115     199 -89.9111     200 -89.9110
     201 -89.9095     202 -89.9225     203 -89.9340     204 -89.9088     205 -89.9181
     206 -89.9085     207 -89.9072     208 -89.9086     209 -89.9086     210 -89.9167
     211 -89.9090     212 -89.9112     213 -89.9115     214 -89.9342     215 -89.9224
     216 -89.9116



 E-fermi :   1.1736     XC(G=0): -10.3200     alpha+bet : -9.3394

 Fermi energy:         1.1735621607

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6779      1.00000
      2     -19.5319      1.00000
      3     -19.5292      1.00000
      4     -19.5155      1.00000
      5     -19.4966      1.00000
      6     -19.4355      1.00000
      7     -19.4354      1.00000
      8     -19.3938      1.00000
      9     -19.3921      1.00000
     10     -19.3783      1.00000
     11     -19.3781      1.00000
     12     -19.3779      1.00000
     13     -19.3719      1.00000
     14     -19.3619      1.00000
     15     -19.3616      1.00000
     16     -19.3569      1.00000
     17     -19.3566      1.00000
     18     -19.3173      1.00000
     19     -19.3169      1.00000
     20     -19.2948      1.00000
     21     -19.2945      1.00000
     22     -19.2886      1.00000
     23     -19.2884      1.00000
     24     -19.2562      1.00000
     25     -19.2558      1.00000
     26     -19.2413      1.00000
     27     -19.2406      1.00000
     28     -19.2388      1.00000
     29     -19.2262      1.00000
     30     -19.2253      1.00000
     31     -19.2200      1.00000
     32     -19.2147      1.00000
     33     -19.2071      1.00000
     34     -19.1968      1.00000
     35     -19.1922      1.00000
     36     -19.1589      1.00000
     37     -18.3736      1.00000
     38     -18.3648      1.00000
     39     -18.3598      1.00000
     40     -18.3513      1.00000
     41     -18.3484      1.00000
     42     -18.3408      1.00000
     43     -18.2901      1.00000
     44     -18.2813      1.00000
     45     -18.2810      1.00000
     46     -18.2750      1.00000
     47     -18.2744      1.00000
     48     -18.2708      1.00000
     49     -18.2703      1.00000
     50     -18.2625      1.00000
     51     -18.2623      1.00000
     52     -18.2510      1.00000
     53     -18.2503      1.00000
     54     -18.2467      1.00000
     55     -18.2459      1.00000
     56     -18.2387      1.00000
     57     -18.2284      1.00000
     58     -18.1968      1.00000
     59     -18.1900      1.00000
     60     -18.1841      1.00000
     61     -18.1838      1.00000
     62     -18.1821      1.00000
     63     -18.1816      1.00000
     64     -18.1652      1.00000
     65     -18.1651      1.00000
     66     -18.1410      1.00000
     67     -18.1408      1.00000
     68     -18.0880      1.00000
     69     -18.0857      1.00000
     70     -18.0835      1.00000
     71     -18.0693      1.00000
     72     -18.0689      1.00000
     73     -18.0687      1.00000
     74     -18.0387      1.00000
     75     -18.0289      1.00000
     76     -18.0287      1.00000
     77     -18.0279      1.00000
     78     -18.0277      1.00000
     79     -18.0089      1.00000
     80     -18.0023      1.00000
     81     -17.9989      1.00000
     82     -17.9986      1.00000
     83     -17.9961      1.00000
     84     -17.9886      1.00000
     85     -17.9885      1.00000
     86     -17.9756      1.00000
     87     -17.9733      1.00000
     88     -17.9725      1.00000
     89     -17.9723      1.00000
     90     -17.9674      1.00000
     91     -17.9659      1.00000
     92     -17.9656      1.00000
     93     -17.9643      1.00000
     94     -17.9616      1.00000
     95     -17.9611      1.00000
     96     -17.9491      1.00000
     97     -17.9474      1.00000
     98     -17.9472      1.00000
     99     -17.9470      1.00000
    100     -17.9462      1.00000
    101     -17.9448      1.00000
    102     -17.9432      1.00000
    103     -17.9431      1.00000
    104     -17.9429      1.00000
    105     -17.9367      1.00000
    106     -17.9353      1.00000
    107     -17.9311      1.00000
    108     -17.9273      1.00000
    109     -17.9270      1.00000
    110     -17.9209      1.00000
    111     -17.9205      1.00000
    112     -17.9176      1.00000
    113     -17.9130      1.00000
    114     -17.9085      1.00000
    115     -17.9055      1.00000
    116     -17.9050      1.00000
    117     -17.8992      1.00000
    118     -17.8970      1.00000
    119     -17.8923      1.00000
    120     -17.8884      1.00000
    121     -17.8881      1.00000
    122     -17.8879      1.00000
    123     -17.8840      1.00000
    124     -17.8831      1.00000
    125     -17.8806      1.00000
    126     -17.8803      1.00000
    127     -17.8773      1.00000
    128     -17.8769      1.00000
    129     -17.8766      1.00000
    130     -17.8719      1.00000
    131     -17.8670      1.00000
    132     -17.8644      1.00000
    133     -17.8632      1.00000
    134     -17.8558      1.00000
    135     -17.8558      1.00000
    136     -17.8435      1.00000
    137     -17.8432      1.00000
    138     -17.8332      1.00000
    139     -17.8325      1.00000
    140     -17.8283      1.00000
    141     -17.8222      1.00000
    142     -17.8221      1.00000
    143     -17.8154      1.00000
    144     -17.7896      1.00000
    145      -6.8432      1.00000
    146      -6.8291      1.00000
    147      -6.7961      1.00000
    148      -6.7848      1.00000
    149      -6.7847      1.00000
    150      -6.7843      1.00000
    151      -6.7682      1.00000
    152      -6.7607      1.00000
    153      -6.7577      1.00000
    154      -6.7523      1.00000
    155      -6.7445      1.00000
    156      -6.7317      1.00000
    157      -6.7315      1.00000
    158      -6.7230      1.00000
    159      -6.7221      1.00000
    160      -6.7220      1.00000
    161      -6.7158      1.00000
    162      -6.7136      1.00000
    163      -6.7038      1.00000
    164      -6.6878      1.00000
    165      -6.6878      1.00000
    166      -6.6695      1.00000
    167      -6.6631      1.00000
    168      -6.6630      1.00000
    169      -6.6627      1.00000
    170      -6.6556      1.00000
    171      -6.6552      1.00000
    172      -6.6263      1.00000
    173      -6.5912      1.00000
    174      -6.5910      1.00000
    175      -6.5629      1.00000
    176      -6.5628      1.00000
    177      -6.5616      1.00000
    178      -6.5527      1.00000
    179      -6.5520      1.00000
    180      -6.5518      1.00000
    181      -5.6450      1.00000
    182      -5.6446      1.00000
    183      -5.6418      1.00000
    184      -5.6415      1.00000
    185      -5.5591      1.00000
    186      -5.5530      1.00000
    187      -5.5494      1.00000
    188      -5.5440      1.00000
    189      -5.5387      1.00000
    190      -5.5349      1.00000
    191      -5.5209      1.00000
    192      -5.5208      1.00000
    193      -5.4720      1.00000
    194      -5.4617      1.00000
    195      -5.4592      1.00000
    196      -5.4518      1.00000
    197      -5.4442      1.00000
    198      -5.4440      1.00000
    199      -5.4411      1.00000
    200      -5.4410      1.00000
    201      -5.4322      1.00000
    202      -5.4321      1.00000
    203      -5.4261      1.00000
    204      -5.4259      1.00000
    205      -5.4252      1.00000
    206      -5.4222      1.00000
    207      -5.4196      1.00000
    208      -5.4164      1.00000
    209      -5.4118      1.00000
    210      -5.4067      1.00000
    211      -5.4024      1.00000
    212      -5.3821      1.00000
    213      -5.3773      1.00000
    214      -5.3738      1.00000
    215      -5.3736      1.00000
    216      -5.3725      1.00000
    217      -5.3667      1.00000
    218      -5.3541      1.00000
    219      -5.3536      1.00000
    220      -5.3471      1.00000
    221      -5.3468      1.00000
    222      -5.3410      1.00000
    223      -5.3404      1.00000
    224      -5.3077      1.00000
    225      -5.3074      1.00000
    226      -5.2941      1.00000
    227      -5.2837      1.00000
    228      -5.2834      1.00000
    229      -5.2768      1.00000
    230      -5.2756      1.00000
    231      -5.2748      1.00000
    232      -5.2647      1.00000
    233      -5.2620      1.00000
    234      -5.1923      1.00000
    235      -5.1851      1.00000
    236      -5.1821      1.00000
    237      -5.1739      1.00000
    238      -5.1526      1.00000
    239      -5.1523      1.00000
    240      -5.1500      1.00000
    241      -5.1498      1.00000
    242      -5.1461      1.00000
    243      -5.1454      1.00000
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    839      11.2146      0.00000
    840      11.2152      0.00000
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    842      11.2171      0.00000
    843      11.2559      0.00000
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    845      11.2614      0.00000
    846      11.2617      0.00000
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    848      11.2712      0.00000
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    850      11.2723      0.00000
    851      11.3373      0.00000
    852      11.3376      0.00000
    853      11.3590      0.00000
    854      11.3697      0.00000
    855      11.3910      0.00000
    856      11.3911      0.00000
    857      11.4075      0.00000
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    864      11.5004      0.00000
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    884      11.8873      0.00000
    885      12.0034      0.00000
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    887      12.0173      0.00000
    888      12.2484      0.00000
    889      12.2500      0.00000
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    893      12.2723      0.00000
    894      12.3043      0.00000
    895      12.3072      0.00000
    896      12.3475      0.00000
 Fermi energy:         1.1735621607

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4568      1.00000
      2     -19.3067      1.00000
      3     -19.3060      1.00000
      4     -19.2924      1.00000
      5     -19.2739      1.00000
      6     -19.2084      1.00000
      7     -19.2082      1.00000
      8     -19.1664      1.00000
      9     -19.1661      1.00000
     10     -19.1530      1.00000
     11     -19.1530      1.00000
     12     -19.1505      1.00000
     13     -19.1466      1.00000
     14     -19.1284      1.00000
     15     -19.1282      1.00000
     16     -19.1249      1.00000
     17     -19.1246      1.00000
     18     -19.0902      1.00000
     19     -19.0899      1.00000
     20     -19.0650      1.00000
     21     -19.0646      1.00000
     22     -19.0587      1.00000
     23     -19.0586      1.00000
     24     -19.0232      1.00000
     25     -19.0229      1.00000
     26     -19.0105      1.00000
     27     -19.0099      1.00000
     28     -19.0082      1.00000
     29     -18.9906      1.00000
     30     -18.9782      1.00000
     31     -18.9779      1.00000
     32     -18.9712      1.00000
     33     -18.9657      1.00000
     34     -18.9545      1.00000
     35     -18.9530      1.00000
     36     -18.9202      1.00000
     37     -18.2182      1.00000
     38     -18.2116      1.00000
     39     -18.1764      1.00000
     40     -18.1694      1.00000
     41     -18.1633      1.00000
     42     -18.1585      1.00000
     43     -18.0913      1.00000
     44     -18.0872      1.00000
     45     -18.0870      1.00000
     46     -18.0810      1.00000
     47     -18.0809      1.00000
     48     -18.0693      1.00000
     49     -18.0689      1.00000
     50     -18.0612      1.00000
     51     -18.0611      1.00000
     52     -18.0496      1.00000
     53     -18.0490      1.00000
     54     -18.0467      1.00000
     55     -18.0460      1.00000
     56     -18.0214      1.00000
     57     -18.0093      1.00000
     58     -17.9822      1.00000
     59     -17.9763      1.00000
     60     -17.9660      1.00000
     61     -17.9651      1.00000
     62     -17.9585      1.00000
     63     -17.9583      1.00000
     64     -17.9464      1.00000
     65     -17.9463      1.00000
     66     -17.9259      1.00000
     67     -17.9257      1.00000
     68     -17.8900      1.00000
     69     -17.8771      1.00000
     70     -17.8733      1.00000
     71     -17.8684      1.00000
     72     -17.8543      1.00000
     73     -17.8065      1.00000
     74     -17.8063      1.00000
     75     -17.7440      1.00000
     76     -17.7437      1.00000
     77     -17.7412      1.00000
     78     -17.7410      1.00000
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     80     -17.7249      1.00000
     81     -17.7232      1.00000
     82     -17.7218      1.00000
     83     -17.7188      1.00000
     84     -17.7038      1.00000
     85     -17.7037      1.00000
     86     -17.6960      1.00000
     87     -17.6957      1.00000
     88     -17.6956      1.00000
     89     -17.6954      1.00000
     90     -17.6913      1.00000
     91     -17.6867      1.00000
     92     -17.6695      1.00000
     93     -17.6691      1.00000
     94     -17.6651      1.00000
     95     -17.6645      1.00000
     96     -17.6576      1.00000
     97     -17.6574      1.00000
     98     -17.6512      1.00000
     99     -17.6510      1.00000
    100     -17.6352      1.00000
    101     -17.6348      1.00000
    102     -17.6344      1.00000
    103     -17.6340      1.00000
    104     -17.6298      1.00000
    105     -17.6258      1.00000
    106     -17.6200      1.00000
    107     -17.6197      1.00000
    108     -17.6193      1.00000
    109     -17.6169      1.00000
    110     -17.6107      1.00000
    111     -17.6104      1.00000
    112     -17.6063      1.00000
    113     -17.5977      1.00000
    114     -17.5963      1.00000
    115     -17.5915      1.00000
    116     -17.5894      1.00000
    117     -17.5832      1.00000
    118     -17.5793      1.00000
    119     -17.5768      1.00000
    120     -17.5737      1.00000
    121     -17.5704      1.00000
    122     -17.5703      1.00000
    123     -17.5701      1.00000
    124     -17.5681      1.00000
    125     -17.5661      1.00000
    126     -17.5617      1.00000
    127     -17.5613      1.00000
    128     -17.5607      1.00000
    129     -17.5574      1.00000
    130     -17.5570      1.00000
    131     -17.5551      1.00000
    132     -17.5495      1.00000
    133     -17.5481      1.00000
    134     -17.5352      1.00000
    135     -17.5351      1.00000
    136     -17.5171      1.00000
    137     -17.5168      1.00000
    138     -17.5059      1.00000
    139     -17.5053      1.00000
    140     -17.4961      1.00000
    141     -17.4954      1.00000
    142     -17.4954      1.00000
    143     -17.4837      1.00000
    144     -17.4539      1.00000
    145      -6.3080      1.00000
    146      -6.2936      1.00000
    147      -6.2598      1.00000
    148      -6.1922      1.00000
    149      -6.1788      1.00000
    150      -6.1787      1.00000
    151      -6.1766      1.00000
    152      -6.1389      1.00000
    153      -6.1325      1.00000
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    155      -6.1287      1.00000
    156      -6.1277      1.00000
    157      -6.1217      1.00000
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    159      -6.0799      1.00000
    160      -6.0766      1.00000
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    165      -6.0594      1.00000
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    167      -6.0303      1.00000
    168      -6.0301      1.00000
    169      -6.0240      1.00000
    170      -6.0238      1.00000
    171      -6.0070      1.00000
    172      -6.0069      1.00000
    173      -5.9992      1.00000
    174      -5.9990      1.00000
    175      -5.9938      1.00000
    176      -5.9895      1.00000
    177      -5.9327      1.00000
    178      -5.9327      1.00000
    179      -5.9214      1.00000
    180      -5.9213      1.00000
    181      -4.8284      1.00000
    182      -4.7740      1.00000
    183      -4.7691      1.00000
    184      -4.6753      1.00000
    185      -4.6739      1.00000
    186      -4.6687      1.00000
    187      -4.6687      1.00000
    188      -4.6633      1.00000
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    190      -4.6497      1.00000
    191      -4.6494      1.00000
    192      -4.6430      1.00000
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    195      -4.6327      1.00000
    196      -4.6277      1.00000
    197      -4.6272      1.00000
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    199      -4.5935      1.00000
    200      -4.5933      1.00000
    201      -4.5877      1.00000
    202      -4.5638      1.00000
    203      -4.5614      1.00000
    204      -4.5583      1.00000
    205      -4.5571      1.00000
    206      -4.5544      1.00000
    207      -4.5502      1.00000
    208      -4.5501      1.00000
    209      -4.5496      1.00000
    210      -4.5391      1.00000
    211      -4.5389      1.00000
    212      -4.4980      1.00000
    213      -4.4849      1.00000
    214      -4.4818      1.00000
    215      -4.4816      1.00000
    216      -4.4786      1.00000
    217      -4.4037      1.00000
    218      -4.4009      1.00000
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    220      -4.3852      1.00000
    221      -4.3748      1.00000
    222      -4.3743      1.00000
    223      -4.3600      1.00000
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    225      -4.3554      1.00000
    226      -4.3523      1.00000
    227      -4.2939      1.00000
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    230      -4.2888      1.00000
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    236      -4.2806      1.00000
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    256      -4.0204      1.00000
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    526      -0.5113      1.00000
    527      -0.5094      1.00000
    528      -0.3918      1.00000
    529      -0.3916      1.00000
    530      -0.3886      1.00000
    531      -0.3882      1.00000
    532      -0.3560      1.00000
    533      -0.3281      1.00000
    534      -0.3277      1.00000
    535      -0.3246      1.00000
    536      -0.3223      1.00000
    537      -0.3121      1.00000
    538      -0.3121      1.00000
    539      -0.3076      1.00000
    540      -0.3059      1.00000
    541      -0.3057      1.00000
    542      -0.3030      1.00000
    543      -0.2841      1.00000
    544      -0.2841      1.00000
    545      -0.2608      1.00000
    546      -0.2537      1.00000
    547      -0.2535      1.00000
    548      -0.2514      1.00000
    549      -0.1864      1.00000
    550      -0.1831      1.00000
    551      -0.1828      1.00000
    552      -0.1809      1.00000
    553      -0.1807      1.00000
    554      -0.1786      1.00000
    555      -0.1559      1.00000
    556      -0.1544      1.00000
    557      -0.1517      1.00000
    558      -0.1456      1.00000
    559      -0.1149      1.00000
    560      -0.0590      1.00000
    561      -0.0554      1.00000
    562      -0.0349      1.00000
    563      -0.0306      1.00000
    564      -0.0289      1.00000
    565      -0.0218      1.00000
    566      -0.0204      1.00000
    567      -0.0173      1.00000
    568      -0.0171      1.00000
    569      -0.0099      1.00000
    570      -0.0097      1.00000
    571      -0.0075      1.00000
    572      -0.0072      1.00000
    573       0.0076      1.00000
    574       0.0153      1.00000
    575       0.1070      1.00000
    576       0.1072      1.00000
    577       2.7066      0.00000
    578       2.7089      0.00000
    579       2.7092      0.00000
    580       2.7093      0.00000
    581       2.7107      0.00000
    582       2.7108      0.00000
    583       2.7118      0.00000
    584       2.7143      0.00000
    585       2.7396      0.00000
    586       2.7398      0.00000
    587       2.7409      0.00000
    588       2.7426      0.00000
    589       2.7470      0.00000
    590       2.7496      0.00000
    591       2.7503      0.00000
    592       2.7517      0.00000
    593       2.7534      0.00000
    594       2.7556      0.00000
    595       2.7569      0.00000
    596       2.7603      0.00000
    597       2.7734      0.00000
    598       2.7734      0.00000
    599       2.7746      0.00000
    600       2.7747      0.00000
    601       2.7783      0.00000
    602       2.7860      0.00000
    603       2.7861      0.00000
    604       2.7887      0.00000
    605       2.7889      0.00000
    606       2.7926      0.00000
    607       2.7928      0.00000
    608       2.8157      0.00000
    609       2.8158      0.00000
    610       2.8192      0.00000
    611       2.8211      0.00000
    612       2.8237      0.00000
    613       2.8238      0.00000
    614       2.8250      0.00000
    615       2.8252      0.00000
    616       2.8268      0.00000
    617       2.8270      0.00000
    618       2.8406      0.00000
    619       2.9024      0.00000
    620       2.9029      0.00000
    621       2.9048      0.00000
    622       2.9050      0.00000
    623       2.9351      0.00000
    624       2.9366      0.00000
    625       2.9675      0.00000
    626       2.9679      0.00000
    627       2.9710      0.00000
    628       2.9717      0.00000
    629       2.9797      0.00000
    630       2.9825      0.00000
    631       2.9887      0.00000
    632       3.0381      0.00000
    633       3.0422      0.00000
    634       3.0427      0.00000
    635       3.0428      0.00000
    636       3.0449      0.00000
    637       3.0449      0.00000
    638       3.0525      0.00000
    639       3.0526      0.00000
    640       3.0541      0.00000
    641       3.0541      0.00000
    642       3.0639      0.00000
    643       3.0640      0.00000
    644       3.0983      0.00000
    645       3.1000      0.00000
    646       3.1185      0.00000
    647       3.1580      0.00000
    648       3.1582      0.00000
    649       3.2904      0.00000
    650       3.3273      0.00000
    651       3.3304      0.00000
    652       3.3651      0.00000
    653       3.3693      0.00000
    654       3.4157      0.00000
    655       3.4157      0.00000
    656       3.4229      0.00000
    657       3.4232      0.00000
    658       3.4283      0.00000
    659       3.4285      0.00000
    660       3.4582      0.00000
    661       3.4584      0.00000
    662       3.4598      0.00000
    663       3.4635      0.00000
    664       3.4636      0.00000
    665       3.4637      0.00000
    666       3.4644      0.00000
    667       3.4666      0.00000
    668       3.4668      0.00000
    669       3.4668      0.00000
    670       3.4698      0.00000
    671       3.4732      0.00000
    672       3.4734      0.00000
    673       3.4814      0.00000
    674       3.4821      0.00000
    675       3.4828      0.00000
    676       3.4841      0.00000
    677       3.5071      0.00000
    678       3.5071      0.00000
    679       3.5316      0.00000
    680       3.5318      0.00000
    681       3.5330      0.00000
    682       3.5332      0.00000
    683       3.5421      0.00000
    684       3.5429      0.00000
    685       3.5452      0.00000
    686       3.5458      0.00000
    687       3.5459      0.00000
    688       3.5467      0.00000
    689       3.5485      0.00000
    690       3.5510      0.00000
    691       3.5511      0.00000
    692       3.5578      0.00000
    693       3.5703      0.00000
    694       3.6055      0.00000
    695       3.6057      0.00000
    696       3.6070      0.00000
    697       3.6071      0.00000
    698       3.6165      0.00000
    699       3.6232      0.00000
    700       3.6239      0.00000
    701       3.6291      0.00000
    702       3.6293      0.00000
    703       3.6438      0.00000
    704       3.6485      0.00000
    705       3.6486      0.00000
    706       3.6525      0.00000
    707       3.6533      0.00000
    708       3.6570      0.00000
    709       3.6727      0.00000
    710       3.6728      0.00000
    711       3.6750      0.00000
    712       3.6752      0.00000
    713       3.7110      0.00000
    714       3.7122      0.00000
    715       3.7136      0.00000
    716       3.7137      0.00000
    717       3.7149      0.00000
    718       3.7151      0.00000
    719       3.7328      0.00000
    720       3.7341      0.00000
    721       3.7345      0.00000
    722       3.7362      0.00000
    723       3.7495      0.00000
    724       3.7496      0.00000
    725       3.7585      0.00000
    726       3.7585      0.00000
    727       3.7620      0.00000
    728       3.7621      0.00000
    729       3.7948      0.00000
    730       3.7950      0.00000
    731       3.8003      0.00000
    732       3.8022      0.00000
    733       3.8047      0.00000
    734       3.8058      0.00000
    735       3.8058      0.00000
    736       3.8121      0.00000
    737       3.8232      0.00000
    738       3.8236      0.00000
    739       3.8318      0.00000
    740       3.8319      0.00000
    741       3.8392      0.00000
    742       3.8414      0.00000
    743       3.8432      0.00000
    744       3.8457      0.00000
    745       3.8646      0.00000
    746       3.8647      0.00000
    747       3.8749      0.00000
    748       3.8928      0.00000
    749       3.8946      0.00000
    750       3.8949      0.00000
    751       3.8981      0.00000
    752       3.9123      0.00000
    753       3.9152      0.00000
    754       3.9540      0.00000
    755       3.9580      0.00000
    756       4.0105      0.00000
    757       6.9952      0.00000
    758       8.0703      0.00000
    759       8.0754      0.00000
    760       8.1514      0.00000
    761       8.1603      0.00000
    762       8.7324      0.00000
    763       8.7324      0.00000
    764       8.9739      0.00000
    765       8.9793      0.00000
    766       8.9834      0.00000
    767       8.9906      0.00000
    768       9.2524      0.00000
    769       9.2525      0.00000
    770       9.3927      0.00000
    771       9.3928      0.00000
    772       9.3963      0.00000
    773       9.3964      0.00000
    774       9.5038      0.00000
    775       9.5039      0.00000
    776       9.7803      0.00000
    777       9.7808      0.00000
    778       9.7840      0.00000
    779       9.7844      0.00000
    780       9.9461      0.00000
    781       9.9465      0.00000
    782       9.9536      0.00000
    783       9.9540      0.00000
    784      10.1125      0.00000
    785      10.1253      0.00000
    786      10.1505      0.00000
    787      10.1673      0.00000
    788      10.3202      0.00000
    789      10.3350      0.00000
    790      10.3360      0.00000
    791      10.3468      0.00000
    792      10.6362      0.00000
    793      10.6425      0.00000
    794      10.6499      0.00000
    795      10.6528      0.00000
    796      10.9929      0.00000
    797      10.9932      0.00000
    798      10.9980      0.00000
    799      10.9981      0.00000
    800      11.0320      0.00000
    801      11.0377      0.00000
    802      11.0378      0.00000
    803      11.0962      0.00000
    804      11.0989      0.00000
    805      11.1020      0.00000
    806      11.1062      0.00000
    807      11.1458      0.00000
    808      11.1461      0.00000
    809      11.1518      0.00000
    810      11.1521      0.00000
    811      11.1839      0.00000
    812      11.1844      0.00000
    813      11.1887      0.00000
    814      11.1933      0.00000
    815      11.1958      0.00000
    816      11.1964      0.00000
    817      11.2605      0.00000
    818      11.2680      0.00000
    819      11.2935      0.00000
    820      11.2953      0.00000
    821      11.3010      0.00000
    822      11.3025      0.00000
    823      11.3632      0.00000
    824      11.3635      0.00000
    825      11.3728      0.00000
    826      11.3730      0.00000
    827      11.3909      0.00000
    828      11.3913      0.00000
    829      11.4122      0.00000
    830      11.4155      0.00000
    831      11.4192      0.00000
    832      11.4238      0.00000
    833      11.4263      0.00000
    834      11.4401      0.00000
    835      11.4402      0.00000
    836      11.5508      0.00000
    837      11.5511      0.00000
    838      11.6279      0.00000
    839      11.6281      0.00000
    840      11.6342      0.00000
    841      11.6348      0.00000
    842      11.6423      0.00000
    843      11.6424      0.00000
    844      11.6426      0.00000
    845      11.6486      0.00000
    846      11.6507      0.00000
    847      11.6526      0.00000
    848      11.6589      0.00000
    849      11.6592      0.00000
    850      11.6656      0.00000
    851      11.7470      0.00000
    852      11.7507      0.00000
    853      11.7852      0.00000
    854      11.7912      0.00000
    855      11.7944      0.00000
    856      11.7947      0.00000
    857      11.8094      0.00000
    858      11.8102      0.00000
    859      11.8211      0.00000
    860      11.8214      0.00000
    861      11.8252      0.00000
    862      11.8258      0.00000
    863      11.8375      0.00000
    864      11.8377      0.00000
    865      11.8391      0.00000
    866      11.8525      0.00000
    867      11.8552      0.00000
    868      11.8556      0.00000
    869      11.9109      0.00000
    870      11.9176      0.00000
    871      11.9384      0.00000
    872      11.9956      0.00000
    873      11.9984      0.00000
    874      12.0874      0.00000
    875      12.0935      0.00000
    876      12.1178      0.00000
    877      12.1246      0.00000
    878      12.1911      0.00000
    879      12.2278      0.00000
    880      12.2281      0.00000
    881      12.2322      0.00000
    882      12.2323      0.00000
    883      12.2704      0.00000
    884      12.2778      0.00000
    885      12.3831      0.00000
    886      12.3831      0.00000
    887      12.5036      0.00000
    888      12.5504      0.00000
    889      12.5508      0.00000
    890      12.6373      0.00000
    891      12.6389      0.00000
    892      12.6397      0.00000
    893      12.6486      0.00000
    894      12.6572      0.00000
    895      12.6581      0.00000
    896      12.6735      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.633  -0.062  -0.094  -0.046  -0.137 -11.025  -0.060  -0.091
 -0.062 -10.913   0.068  -0.134  -0.012  -0.060 -11.295   0.066
 -0.094   0.068 -10.508   0.037   0.123  -0.091   0.066 -10.904
 -0.046  -0.134   0.037 -10.713   0.057  -0.045  -0.130   0.036
 -0.137  -0.012   0.123   0.057 -10.669  -0.133  -0.012   0.119
-11.025  -0.060  -0.091  -0.045  -0.133 -11.379  -0.058  -0.087
 -0.060 -11.295   0.066  -0.130  -0.012  -0.058 -11.640   0.064
 -0.091   0.066 -10.904   0.036   0.119  -0.087   0.064 -11.262
 -0.045  -0.130   0.036 -11.103   0.055  -0.043  -0.127   0.035
 -0.133  -0.012   0.119   0.055 -11.060  -0.128  -0.012   0.115
 -0.002   0.003   0.004   0.006   0.003  -0.002   0.003   0.004
 -0.003   0.005   0.009   0.012   0.006  -0.005   0.005   0.008
  0.026  -0.022   0.009   0.009   0.040   0.026  -0.022   0.009
  0.009   0.012   0.050  -0.005  -0.003   0.008   0.012   0.051
  0.035   0.009  -0.014  -0.028  -0.007   0.035   0.008  -0.015
  0.029  -0.029   0.012   0.012   0.051   0.030  -0.030   0.012
  0.012   0.015   0.064  -0.008  -0.004   0.012   0.015   0.064
  0.045   0.012  -0.015  -0.038  -0.011   0.046   0.012  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.671   0.050   0.245   0.113   0.083  -8.168   0.048   0.237
  0.050  -7.510  -0.055  -0.008   0.009   0.048  -8.012  -0.054
  0.245  -0.055  -7.832   0.006  -0.198   0.237  -0.054  -8.324
  0.113  -0.008   0.006  -7.554  -0.104   0.109  -0.008   0.006
  0.083   0.009  -0.198  -0.104  -7.623   0.081   0.009  -0.191
 -8.168   0.048   0.237   0.109   0.081  -8.623   0.047   0.229
  0.048  -8.012  -0.054  -0.008   0.009   0.047  -8.472  -0.052
  0.237  -0.054  -8.324   0.006  -0.191   0.229  -0.052  -8.775
  0.109  -0.008   0.006  -8.055  -0.101   0.106  -0.007   0.006
  0.081   0.009  -0.191  -0.101  -8.121   0.078   0.009  -0.185
  0.062  -0.016   0.005   0.014  -0.053   0.062  -0.016   0.005
  0.121  -0.031   0.010   0.028  -0.105   0.121  -0.031   0.010
 -0.008   0.030  -0.010  -0.008  -0.040  -0.006   0.028  -0.010
 -0.008  -0.009  -0.038   0.031   0.002  -0.008  -0.008  -0.034
 -0.031  -0.008   0.006   0.035   0.029  -0.028  -0.008   0.005
 -0.015   0.040  -0.015  -0.010  -0.054  -0.013   0.037  -0.014
 -0.010  -0.011  -0.050   0.039   0.003  -0.009  -0.010  -0.045
 -0.040  -0.010   0.011   0.045   0.035  -0.036  -0.009   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.644  -0.056   2.303  -1.626   1.891  -9.068   0.177  -1.521   1.928  -1.337  -0.666   0.117  -0.686  -0.185  -0.994   0.105
 -0.056  10.889   0.183  -0.099  -2.399   0.175  -8.625  -0.356   0.153   2.432   0.010  -0.021   0.809  -0.358  -0.053  -0.116
  2.303   0.183   9.225  -1.871  -1.971  -1.518  -0.356  -8.248   1.618   1.263   0.056  -0.054  -0.069  -1.297  -0.070   0.019
 -1.626  -0.099  -1.871  10.098   0.518   1.927   0.150   1.617  -7.966  -0.736  -0.294   0.024   0.037   0.470   0.726  -0.008
  1.891  -2.399  -1.971   0.518  10.444  -1.338   2.430   1.269  -0.734  -8.748   0.710  -0.070  -1.083   0.181   0.194   0.167
 -9.068   0.175  -1.518   1.927  -1.338   8.746  -0.297   0.823  -2.233   0.876   0.706  -0.138   0.704   0.165   1.102  -0.104
  0.177  -8.625  -0.356   0.150   2.430  -0.297   7.676   0.526  -0.214  -2.490  -0.004   0.018  -0.845   0.387   0.059   0.132
 -1.521  -0.356  -8.248   1.617   1.269   0.823   0.526   8.453  -1.443  -0.622  -0.074   0.052   0.095   1.418  -0.023  -0.022
  1.928   0.153   1.618  -7.966  -0.734  -2.233  -0.214  -1.443   7.128   0.968   0.324  -0.043  -0.028  -0.500  -0.785   0.005
 -1.337   2.432   1.263  -0.736  -8.748   0.876  -2.490  -0.622   0.968   8.307  -0.808   0.108   1.145  -0.155  -0.273  -0.187
 -0.666   0.010   0.056  -0.294   0.710   0.706  -0.004  -0.074   0.324  -0.808   3.284  -0.614   0.096   0.039  -0.037  -0.020
  0.117  -0.021  -0.054   0.024  -0.070  -0.138   0.018   0.052  -0.043   0.108  -0.614   0.143  -0.022  -0.004   0.005   0.004
 -0.686   0.809  -0.069   0.037  -1.083   0.704  -0.845   0.095  -0.028   1.145   0.096  -0.022   0.619  -0.007   0.066  -0.103
 -0.185  -0.358  -1.297   0.470   0.181   0.165   0.387   1.418  -0.500  -0.155   0.039  -0.004  -0.007   0.508   0.049   0.001
 -0.994  -0.053  -0.070   0.726   0.194   1.102   0.059  -0.023  -0.785  -0.273  -0.037   0.005   0.066   0.049   0.435  -0.010
  0.105  -0.116   0.019  -0.008   0.167  -0.104   0.132  -0.022   0.005  -0.187  -0.020   0.004  -0.103   0.001  -0.010   0.020
  0.005   0.052   0.213  -0.051  -0.012  -0.007  -0.062  -0.246   0.066   0.012  -0.005   0.001   0.001  -0.087  -0.008  -0.000
  0.166  -0.006  -0.026  -0.112  -0.034  -0.195   0.002   0.030   0.132   0.054   0.011  -0.002  -0.010  -0.008  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.321   0.225   2.925  -0.288   2.388  -4.806  -0.147  -2.265   0.316  -1.905   0.019  -0.029  -0.295  -0.195  -0.189   0.032
  0.225   9.155  -0.278   0.036  -1.260  -0.150  -6.197   0.189  -0.008   1.067  -0.037  -0.013   0.288  -0.113  -0.085  -0.012
  2.925  -0.278   5.266  -1.740  -2.492  -2.266   0.181  -3.217   1.443   1.902  -0.072  -0.022  -0.022  -0.324  -0.195   0.008
 -0.288   0.036  -1.740   8.291   0.003   0.323  -0.009   1.439  -5.510  -0.085  -0.056  -0.026   0.009   0.254   0.211  -0.007
  2.388  -1.260  -2.492   0.003   7.591  -1.912   1.064   1.911  -0.080  -5.007   0.071   0.071  -0.382   0.158  -0.039   0.024
 -4.806  -0.150  -2.266   0.323  -1.912   3.013   0.103   1.786  -0.271   1.512  -0.028   0.024   0.210   0.148   0.112  -0.022
 -0.147  -6.197   0.181  -0.009   1.064   0.103   4.090  -0.139  -0.006  -0.860   0.030   0.010  -0.205   0.077   0.061   0.009
 -2.265   0.189  -3.217   1.439   1.911   1.786  -0.139   1.766  -1.156  -1.499   0.055   0.015   0.011   0.208   0.170  -0.007
  0.316  -0.008   1.443  -5.510  -0.080  -0.271  -0.006  -1.156   3.572   0.079   0.028   0.018  -0.009  -0.183  -0.143   0.005
 -1.905   1.067   1.902  -0.085  -5.007   1.512  -0.860  -1.499   0.079   3.178  -0.029  -0.054   0.268  -0.123   0.044  -0.019
  0.019  -0.037  -0.072  -0.056   0.071  -0.028   0.030   0.055   0.028  -0.029  -0.105   0.061  -0.012   0.002  -0.000   0.002
 -0.029  -0.013  -0.022  -0.026   0.071   0.024   0.010   0.015   0.018  -0.054   0.061  -0.013   0.001   0.003   0.000  -0.001
 -0.295   0.288  -0.022   0.009  -0.382   0.210  -0.205   0.011  -0.009   0.268  -0.012   0.001   0.046  -0.002   0.006  -0.003
 -0.195  -0.113  -0.324   0.254   0.158   0.148   0.077   0.208  -0.183  -0.123   0.002   0.003  -0.002   0.037   0.019  -0.001
 -0.189  -0.085  -0.195   0.211  -0.039   0.112   0.061   0.170  -0.143   0.044  -0.000   0.000   0.006   0.019   0.016  -0.000
  0.032  -0.012   0.008  -0.007   0.024  -0.022   0.009  -0.007   0.005  -0.019   0.002  -0.001  -0.003  -0.001  -0.000   0.000
  0.008   0.000   0.010  -0.002  -0.009  -0.007   0.001  -0.004   0.001   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.002  -0.001  -0.002  -0.004   0.020   0.004   0.000  -0.000   0.002  -0.015   0.002  -0.000   0.000  -0.000   0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.500   0.787   6.013   7.300
    2        0.502   0.791   6.017   7.309
    3        0.499   0.784   6.010   7.293
    4        0.502   0.791   6.017   7.309
    5        0.499   0.785   6.011   7.296
    6        0.502   0.791   6.017   7.310
    7        0.501   0.790   6.016   7.307
    8        0.501   0.790   6.016   7.307
    9        0.502   0.791   6.016   7.309
   10        0.501   0.790   6.016   7.307
   11        0.501   0.789   6.016   7.306
   12        0.502   0.791   6.016   7.309
   13        0.502   0.790   6.016   7.308
   14        0.500   0.785   6.012   7.297
   15        0.502   0.792   6.018   7.312
   16        0.499   0.785   6.012   7.296
   17        0.502   0.791   6.017   7.310
   18        0.499   0.784   6.010   7.293
   19        0.500   0.787   6.013   7.300
   20        0.502   0.791   6.017   7.309
   21        0.499   0.783   6.010   7.291
   22        0.502   0.791   6.017   7.309
   23        0.499   0.785   6.011   7.295
   24        0.502   0.791   6.017   7.311
   25        0.501   0.789   6.016   7.306
   26        0.501   0.790   6.016   7.307
   27        0.502   0.790   6.016   7.308
   28        0.501   0.790   6.016   7.307
   29        0.501   0.789   6.015   7.305
   30        0.502   0.791   6.017   7.310
   31        0.502   0.791   6.017   7.309
   32        0.499   0.785   6.012   7.296
   33        0.502   0.792   6.018   7.312
   34        0.500   0.786   6.012   7.298
   35        0.502   0.791   6.017   7.310
   36        0.499   0.784   6.011   7.294
   37        1.598   3.546   0.000   5.144
   38        1.599   3.541   0.000   5.140
   39        1.598   3.547   0.000   5.145
   40        1.599   3.542   0.000   5.141
   41        1.599   3.558   0.000   5.156
   42        1.599   3.557   0.000   5.155
   43        1.597   3.553   0.000   5.150
   44        1.597   3.559   0.000   5.156
   45        1.598   3.545   0.000   5.143
   46        1.599   3.537   0.000   5.136
   47        1.598   3.544   0.000   5.142
   48        1.599   3.542   0.000   5.141
   49        1.598   3.557   0.000   5.156
   50        1.599   3.555   0.000   5.153
   51        1.597   3.558   0.000   5.155
   52        1.597   3.556   0.000   5.152
   53        1.598   3.541   0.000   5.139
   54        1.599   3.541   0.000   5.140
   55        1.598   3.547   0.000   5.145
   56        1.599   3.538   0.000   5.137
   57        1.598   3.554   0.000   5.153
   58        1.599   3.555   0.000   5.154
   59        1.597   3.558   0.000   5.155
   60        1.597   3.560   0.000   5.157
   61        1.598   3.545   0.000   5.143
   62        1.599   3.543   0.000   5.142
   63        1.598   3.548   0.000   5.146
   64        1.599   3.541   0.000   5.140
   65        1.599   3.555   0.000   5.154
   66        1.599   3.555   0.000   5.154
   67        1.597   3.558   0.000   5.155
   68        1.597   3.559   0.000   5.157
   69        1.598   3.548   0.000   5.146
   70        1.599   3.542   0.000   5.141
   71        1.598   3.546   0.000   5.144
   72        1.599   3.543   0.000   5.142
   73        1.599   3.556   0.000   5.154
   74        1.599   3.551   0.000   5.150
   75        1.597   3.558   0.000   5.155
   76        1.597   3.558   0.000   5.155
   77        1.598   3.546   0.000   5.144
   78        1.599   3.541   0.000   5.140
   79        1.598   3.545   0.000   5.143
   80        1.599   3.542   0.000   5.141
   81        1.599   3.551   0.000   5.149
   82        1.599   3.555   0.000   5.154
   83        1.597   3.559   0.000   5.156
   84        1.597   3.558   0.000   5.155
   85        1.598   3.547   0.000   5.145
   86        1.599   3.541   0.000   5.140
   87        1.598   3.545   0.000   5.143
   88        1.599   3.542   0.000   5.141
   89        1.599   3.555   0.000   5.153
   90        1.598   3.557   0.000   5.156
   91        1.597   3.555   0.000   5.152
   92        1.597   3.558   0.000   5.155
   93        1.598   3.547   0.000   5.145
   94        1.599   3.538   0.000   5.137
   95        1.598   3.541   0.000   5.140
   96        1.599   3.540   0.000   5.139
   97        1.599   3.556   0.000   5.155
   98        1.598   3.554   0.000   5.153
   99        1.597   3.561   0.000   5.158
  100        1.597   3.553   0.000   5.150
  101        1.598   3.544   0.000   5.142
  102        1.599   3.542   0.000   5.141
  103        1.598   3.546   0.000   5.144
  104        1.599   3.537   0.000   5.136
  105        1.599   3.555   0.000   5.153
  106        1.599   3.558   0.000   5.156
  107        1.597   3.559   0.000   5.156
  108        1.597   3.558   0.000   5.155
  109        1.598   3.546   0.000   5.144
  110        1.599   3.541   0.000   5.140
  111        1.598   3.547   0.000   5.145
  112        1.599   3.542   0.000   5.141
  113        1.599   3.558   0.000   5.156
  114        1.599   3.557   0.000   5.155
  115        1.597   3.553   0.000   5.150
  116        1.597   3.559   0.000   5.156
  117        1.598   3.545   0.000   5.143
  118        1.599   3.537   0.000   5.136
  119        1.598   3.544   0.000   5.142
  120        1.599   3.541   0.000   5.140
  121        1.598   3.557   0.000   5.156
  122        1.599   3.555   0.000   5.153
  123        1.597   3.558   0.000   5.155
  124        1.597   3.556   0.000   5.153
  125        1.598   3.541   0.000   5.139
  126        1.599   3.542   0.000   5.140
  127        1.598   3.547   0.000   5.145
  128        1.599   3.538   0.000   5.136
  129        1.598   3.554   0.000   5.153
  130        1.599   3.555   0.000   5.153
  131        1.597   3.558   0.000   5.155
  132        1.597   3.560   0.000   5.158
  133        1.598   3.545   0.000   5.143
  134        1.599   3.543   0.000   5.142
  135        1.598   3.548   0.000   5.146
  136        1.599   3.541   0.000   5.140
  137        1.599   3.556   0.000   5.154
  138        1.599   3.555   0.000   5.154
  139        1.597   3.558   0.000   5.155
  140        1.597   3.559   0.000   5.157
  141        1.598   3.548   0.000   5.146
  142        1.599   3.542   0.000   5.141
  143        1.598   3.546   0.000   5.144
  144        1.599   3.543   0.000   5.142
  145        1.599   3.556   0.000   5.154
  146        1.599   3.551   0.000   5.149
  147        1.597   3.558   0.000   5.155
  148        1.597   3.558   0.000   5.155
  149        1.598   3.546   0.000   5.144
  150        1.599   3.541   0.000   5.140
  151        1.598   3.545   0.000   5.143
  152        1.599   3.542   0.000   5.141
  153        1.599   3.551   0.000   5.150
  154        1.599   3.555   0.000   5.154
  155        1.597   3.560   0.000   5.157
  156        1.597   3.558   0.000   5.155
  157        1.598   3.547   0.000   5.145
  158        1.599   3.541   0.000   5.140
  159        1.598   3.545   0.000   5.143
  160        1.599   3.542   0.000   5.141
  161        1.599   3.555   0.000   5.153
  162        1.598   3.557   0.000   5.156
  163        1.597   3.556   0.000   5.153
  164        1.597   3.558   0.000   5.155
  165        1.598   3.547   0.000   5.145
  166        1.599   3.538   0.000   5.137
  167        1.598   3.541   0.000   5.139
  168        1.599   3.541   0.000   5.140
  169        1.599   3.557   0.000   5.155
  170        1.598   3.554   0.000   5.153
  171        1.597   3.561   0.000   5.158
  172        1.597   3.553   0.000   5.150
  173        1.598   3.544   0.000   5.142
  174        1.599   3.542   0.000   5.141
  175        1.598   3.546   0.000   5.144
  176        1.599   3.537   0.000   5.136
  177        1.599   3.555   0.000   5.153
  178        1.599   3.558   0.000   5.156
  179        1.597   3.558   0.000   5.156
  180        1.597   3.558   0.000   5.155
  181        0.659   1.021   0.000   1.680
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.658   1.015   0.000   1.673
  185        0.657   1.012   0.000   1.669
  186        0.659   1.022   0.000   1.681
  187        0.658   1.018   0.000   1.677
  188        0.659   1.022   0.000   1.681
  189        0.659   1.022   0.000   1.681
  190        0.659   1.020   0.000   1.678
  191        0.659   1.020   0.000   1.679
  192        0.659   1.019   0.000   1.677
  193        0.659   1.022   0.000   1.682
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.657   1.012   0.000   1.670
  197        0.658   1.015   0.000   1.673
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.658   1.015   0.000   1.673
  203        0.657   1.012   0.000   1.669
  204        0.659   1.022   0.000   1.681
  205        0.658   1.018   0.000   1.677
  206        0.659   1.022   0.000   1.681
  207        0.659   1.022   0.000   1.682
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.019   0.000   1.677
  211        0.659   1.022   0.000   1.681
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.657   1.012   0.000   1.669
  215        0.658   1.015   0.000   1.673
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        271.884 576.249 216.5321064.665



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.247   3.337
    2        0.020   0.070   3.242   3.332
    3        0.020   0.070   3.252   3.342
    4        0.020   0.070   3.241   3.331
    5        0.020   0.070   3.250   3.340
    6        0.020   0.070   3.242   3.332
    7        0.020   0.070   3.245   3.336
    8        0.020   0.070   3.247   3.337
    9        0.020   0.070   3.245   3.335
   10        0.020   0.070   3.245   3.335
   11        0.020   0.070   3.247   3.337
   12        0.020   0.070   3.245   3.335
   13        0.020   0.070   3.242   3.332
   14        0.020   0.070   3.249   3.339
   15        0.020   0.070   3.241   3.331
   16        0.020   0.070   3.250   3.339
   17        0.020   0.070   3.241   3.331
   18        0.020   0.070   3.251   3.341
   19        0.020   0.070   3.247   3.337
   20        0.020   0.070   3.242   3.332
   21        0.020   0.070   3.253   3.342
   22        0.020   0.070   3.241   3.331
   23        0.020   0.070   3.250   3.340
   24        0.020   0.070   3.241   3.332
   25        0.020   0.070   3.246   3.336
   26        0.020   0.070   3.247   3.337
   27        0.020   0.070   3.245   3.336
   28        0.020   0.070   3.245   3.335
   29        0.020   0.070   3.248   3.338
   30        0.020   0.070   3.245   3.335
   31        0.020   0.070   3.241   3.331
   32        0.020   0.070   3.250   3.340
   33        0.020   0.070   3.240   3.331
   34        0.020   0.070   3.248   3.338
   35        0.020   0.070   3.241   3.332
   36        0.020   0.070   3.251   3.341
   37        0.007   0.123   0.000   0.130
   38        0.006   0.113   0.000   0.119
   39        0.007   0.125   0.000   0.131
   40        0.006   0.113   0.000   0.119
   41        0.009   0.038   0.000   0.047
   42        0.009   0.038   0.000   0.046
   43        0.012   0.127   0.000   0.139
   44        0.012   0.129   0.000   0.140
   45        0.007   0.124   0.000   0.130
   46        0.006   0.113   0.000   0.119
   47        0.007   0.124   0.000   0.130
   48        0.006   0.112   0.000   0.118
   49        0.009   0.038   0.000   0.047
   50        0.009   0.037   0.000   0.045
   51        0.012   0.127   0.000   0.139
   52        0.012   0.128   0.000   0.140
   53        0.007   0.123   0.000   0.129
   54        0.006   0.113   0.000   0.120
   55        0.007   0.124   0.000   0.131
   56        0.006   0.113   0.000   0.119
   57        0.009   0.037   0.000   0.046
   58        0.009   0.037   0.000   0.045
   59        0.012   0.128   0.000   0.139
   60        0.012   0.128   0.000   0.140
   61        0.007   0.122   0.000   0.129
   62        0.006   0.113   0.000   0.119
   63        0.007   0.123   0.000   0.129
   64        0.006   0.113   0.000   0.119
   65        0.009   0.036   0.000   0.044
   66        0.009   0.036   0.000   0.044
   67        0.012   0.128   0.000   0.140
   68        0.012   0.128   0.000   0.140
   69        0.007   0.123   0.000   0.129
   70        0.006   0.113   0.000   0.119
   71        0.007   0.122   0.000   0.129
   72        0.006   0.113   0.000   0.119
   73        0.009   0.036   0.000   0.044
   74        0.009   0.035   0.000   0.043
   75        0.012   0.127   0.000   0.139
   76        0.012   0.128   0.000   0.140
   77        0.007   0.122   0.000   0.129
   78        0.006   0.113   0.000   0.119
   79        0.007   0.122   0.000   0.129
   80        0.006   0.113   0.000   0.120
   81        0.009   0.035   0.000   0.043
   82        0.009   0.036   0.000   0.044
   83        0.012   0.128   0.000   0.140
   84        0.012   0.127   0.000   0.139
   85        0.007   0.124   0.000   0.131
   86        0.006   0.112   0.000   0.118
   87        0.007   0.123   0.000   0.130
   88        0.006   0.113   0.000   0.120
   89        0.009   0.037   0.000   0.045
   90        0.009   0.038   0.000   0.046
   91        0.012   0.128   0.000   0.140
   92        0.012   0.128   0.000   0.139
   93        0.007   0.125   0.000   0.131
   94        0.006   0.113   0.000   0.119
   95        0.007   0.123   0.000   0.129
   96        0.006   0.113   0.000   0.119
   97        0.009   0.038   0.000   0.046
   98        0.009   0.037   0.000   0.046
   99        0.012   0.128   0.000   0.140
  100        0.012   0.127   0.000   0.139
  101        0.007   0.124   0.000   0.130
  102        0.006   0.113   0.000   0.119
  103        0.007   0.123   0.000   0.129
  104        0.006   0.113   0.000   0.119
  105        0.009   0.037   0.000   0.045
  106        0.009   0.038   0.000   0.046
  107        0.012   0.129   0.000   0.140
  108        0.012   0.127   0.000   0.139
  109        0.007   0.123   0.000   0.130
  110        0.006   0.113   0.000   0.119
  111        0.007   0.125   0.000   0.131
  112        0.006   0.113   0.000   0.119
  113        0.009   0.038   0.000   0.046
  114        0.009   0.038   0.000   0.046
  115        0.012   0.127   0.000   0.139
  116        0.012   0.129   0.000   0.140
  117        0.007   0.123   0.000   0.130
  118        0.006   0.113   0.000   0.119
  119        0.007   0.124   0.000   0.131
  120        0.006   0.112   0.000   0.118
  121        0.009   0.038   0.000   0.047
  122        0.009   0.037   0.000   0.045
  123        0.012   0.127   0.000   0.139
  124        0.012   0.128   0.000   0.140
  125        0.007   0.123   0.000   0.129
  126        0.006   0.113   0.000   0.120
  127        0.007   0.124   0.000   0.131
  128        0.006   0.113   0.000   0.119
  129        0.009   0.037   0.000   0.046
  130        0.009   0.037   0.000   0.045
  131        0.012   0.128   0.000   0.139
  132        0.012   0.128   0.000   0.140
  133        0.007   0.122   0.000   0.129
  134        0.006   0.113   0.000   0.119
  135        0.007   0.123   0.000   0.130
  136        0.006   0.113   0.000   0.119
  137        0.009   0.036   0.000   0.044
  138        0.009   0.035   0.000   0.044
  139        0.012   0.128   0.000   0.140
  140        0.012   0.128   0.000   0.140
  141        0.007   0.123   0.000   0.129
  142        0.006   0.113   0.000   0.119
  143        0.007   0.122   0.000   0.129
  144        0.006   0.113   0.000   0.119
  145        0.009   0.036   0.000   0.044
  146        0.009   0.035   0.000   0.043
  147        0.012   0.127   0.000   0.139
  148        0.012   0.128   0.000   0.140
  149        0.007   0.122   0.000   0.129
  150        0.006   0.112   0.000   0.119
  151        0.007   0.122   0.000   0.129
  152        0.006   0.113   0.000   0.120
  153        0.009   0.035   0.000   0.043
  154        0.009   0.036   0.000   0.044
  155        0.012   0.128   0.000   0.140
  156        0.012   0.127   0.000   0.139
  157        0.007   0.124   0.000   0.131
  158        0.006   0.112   0.000   0.118
  159        0.007   0.124   0.000   0.130
  160        0.006   0.113   0.000   0.120
  161        0.009   0.037   0.000   0.045
  162        0.009   0.038   0.000   0.046
  163        0.012   0.128   0.000   0.140
  164        0.012   0.128   0.000   0.139
  165        0.007   0.125   0.000   0.131
  166        0.006   0.113   0.000   0.119
  167        0.007   0.123   0.000   0.129
  168        0.006   0.113   0.000   0.119
  169        0.009   0.038   0.000   0.046
  170        0.009   0.037   0.000   0.046
  171        0.012   0.128   0.000   0.140
  172        0.012   0.127   0.000   0.139
  173        0.007   0.124   0.000   0.130
  174        0.006   0.113   0.000   0.119
  175        0.007   0.123   0.000   0.129
  176        0.006   0.113   0.000   0.119
  177        0.009   0.037   0.000   0.045
  178        0.009   0.038   0.000   0.046
  179        0.012   0.129   0.000   0.140
  180        0.012   0.127   0.000   0.139
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.025   0.000   0.036
  188        0.011   0.025   0.000   0.036
  189        0.011   0.025   0.000   0.036
  190        0.011   0.025   0.000   0.036
  191        0.011   0.025   0.000   0.036
  192        0.011   0.025   0.000   0.036
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.025   0.000   0.036
  206        0.011   0.025   0.000   0.036
  207        0.011   0.025   0.000   0.036
  208        0.011   0.025   0.000   0.036
  209        0.011   0.025   0.000   0.036
  210        0.011   0.025   0.000   0.036
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.300  17.849 116.843 136.992

    CHARGE:  cpu time      0.1164: real time      0.1164
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0276: real time      1.0285
    STRESS:  cpu time      7.3491: real time      7.3541
    FORCOR:  cpu time      1.1221: real time      1.1226
    FORHAR:  cpu time      0.0276: real time      0.0280
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3267.35133  3267.35133  3267.35133
  Ewald  -23239.53257-17483.98968-19560.76172     0.06669    -0.05298  1013.96639
  Hartree  8190.63463 10742.62352 10011.28322     0.01133    -0.01598   528.93073
  E(xc)   -6626.52095 -6633.24936 -6631.22468     0.00006     0.00053     4.66865
  Local   -3962.36739-12165.71074 -9382.02498    -0.06792     0.06033 -1621.22019
  n-local -2849.56268 -2779.45301 -2799.51308     0.00462    -0.00336   -11.81060
  augment  2451.02892  2414.84008  2422.38675    -0.00053     0.00129     5.38635
  Kinetic 22770.73669 22639.01158 22672.14610     0.00404     0.00799    82.70358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.76800     1.42372    -0.35707     0.01827    -0.00218     2.62493
  in kB       1.05830     0.85222    -0.21374     0.01094    -0.00130     1.57125
  external pressure =        0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2676.60
      direct lattice vectors                 reciprocal lattice vectors
    11.431330653 -0.000009748  0.355744165     0.087555370  0.000000090 -0.002457895
    -0.000016472 16.030639057  0.000001187     0.000000053  0.062380545 -0.000000008
     0.410389739  0.000001558 14.618939602    -0.002130614 -0.000000007  0.068464226

  length of vectors
    11.436864711 16.030639057 14.624698794     0.087589863  0.062380545  0.068497370


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.222E+02 0.291E+02 0.163E+02   0.202E+02 -.286E+02 -.161E+02   0.197E+01 -.436E+00 -.328E+00   -.287E-02 -.327E-04 -.246E-02
   -.233E+02 -.287E+02 0.156E+02   0.214E+02 0.282E+02 -.152E+02   0.203E+01 0.462E+00 -.375E+00   -.503E-02 -.513E-02 -.107E-02
   -.236E+02 0.297E+02 0.149E+02   0.218E+02 -.293E+02 -.146E+02   0.197E+01 -.445E+00 -.302E+00   -.293E-02 0.143E-02 0.153E-02
   -.239E+02 -.282E+02 0.171E+02   0.219E+02 0.276E+02 -.168E+02   0.202E+01 0.462E+00 -.386E+00   -.369E-02 -.414E-02 -.200E-03
   -.219E+02 0.291E+02 0.145E+02   0.200E+02 -.285E+02 -.142E+02   0.197E+01 -.426E+00 -.313E+00   -.555E-02 0.188E-02 0.134E-02
   -.251E+02 -.290E+02 0.150E+02   0.232E+02 0.285E+02 -.147E+02   0.201E+01 0.453E+00 -.334E+00   -.225E-02 -.266E-02 0.418E-05
   -.222E+02 0.320E+02 0.160E+02   0.204E+02 -.315E+02 -.157E+02   0.195E+01 -.436E+00 -.329E+00   -.372E-02 0.382E-02 -.340E-02
   -.225E+02 -.322E+02 0.155E+02   0.207E+02 0.318E+02 -.152E+02   0.194E+01 0.443E+00 -.310E+00   -.237E-02 -.253E-02 0.321E-03
   -.226E+02 0.313E+02 0.158E+02   0.208E+02 -.308E+02 -.156E+02   0.193E+01 -.423E+00 -.304E+00   -.268E-02 0.404E-02 -.205E-02
   -.222E+02 -.319E+02 0.162E+02   0.204E+02 0.314E+02 -.159E+02   0.195E+01 0.439E+00 -.335E+00   -.388E-02 -.313E-02 -.317E-02
   -.225E+02 0.322E+02 0.155E+02   0.206E+02 -.317E+02 -.152E+02   0.194E+01 -.442E+00 -.310E+00   -.249E-02 0.248E-02 0.361E-03
   -.226E+02 -.312E+02 0.157E+02   0.208E+02 0.307E+02 -.155E+02   0.193E+01 0.420E+00 -.303E+00   -.286E-02 -.403E-02 -.210E-02
   -.240E+02 0.282E+02 0.171E+02   0.220E+02 -.277E+02 -.169E+02   0.203E+01 -.464E+00 -.386E+00   -.342E-02 0.378E-02 -.261E-03
   -.218E+02 -.290E+02 0.146E+02   0.200E+02 0.285E+02 -.143E+02   0.196E+01 0.421E+00 -.311E+00   -.551E-02 -.193E-02 0.867E-03
   -.250E+02 0.290E+02 0.149E+02   0.232E+02 -.285E+02 -.147E+02   0.201E+01 -.448E+00 -.332E+00   -.257E-02 0.257E-02 -.663E-03
   -.222E+02 -.293E+02 0.163E+02   0.202E+02 0.287E+02 -.160E+02   0.196E+01 0.440E+00 -.328E+00   -.301E-02 -.190E-03 -.215E-02
   -.233E+02 0.288E+02 0.157E+02   0.213E+02 -.283E+02 -.153E+02   0.202E+01 -.459E+00 -.376E+00   -.522E-02 0.495E-02 -.136E-03
   -.236E+02 -.299E+02 0.147E+02   0.217E+02 0.295E+02 -.145E+02   0.197E+01 0.446E+00 -.302E+00   -.333E-02 -.140E-02 0.161E-02
   -.222E+02 0.292E+02 0.163E+02   0.203E+02 -.287E+02 -.160E+02   0.197E+01 -.437E+00 -.328E+00   -.288E-02 0.115E-03 -.265E-02
   -.233E+02 -.288E+02 0.156E+02   0.214E+02 0.283E+02 -.152E+02   0.203E+01 0.463E+00 -.376E+00   -.456E-02 -.543E-02 -.134E-02
   -.236E+02 0.298E+02 0.148E+02   0.218E+02 -.293E+02 -.146E+02   0.197E+01 -.448E+00 -.301E+00   -.326E-02 0.154E-02 0.153E-02
   -.239E+02 -.282E+02 0.171E+02   0.219E+02 0.276E+02 -.169E+02   0.203E+01 0.464E+00 -.387E+00   -.333E-02 -.414E-02 0.207E-04
   -.219E+02 0.290E+02 0.145E+02   0.200E+02 -.285E+02 -.142E+02   0.197E+01 -.425E+00 -.312E+00   -.578E-02 0.183E-02 0.163E-02
   -.251E+02 -.290E+02 0.149E+02   0.233E+02 0.286E+02 -.147E+02   0.201E+01 0.453E+00 -.332E+00   -.232E-02 -.282E-02 -.910E-04
   -.223E+02 0.320E+02 0.159E+02   0.204E+02 -.315E+02 -.157E+02   0.195E+01 -.437E+00 -.328E+00   -.372E-02 0.381E-02 -.341E-02
   -.226E+02 -.322E+02 0.155E+02   0.207E+02 0.318E+02 -.153E+02   0.194E+01 0.442E+00 -.309E+00   -.218E-02 -.246E-02 0.323E-03
   -.226E+02 0.312E+02 0.158E+02   0.208E+02 -.307E+02 -.157E+02   0.193E+01 -.421E+00 -.303E+00   -.275E-02 0.393E-02 -.185E-02
   -.223E+02 -.320E+02 0.161E+02   0.205E+02 0.315E+02 -.158E+02   0.195E+01 0.440E+00 -.332E+00   -.364E-02 -.323E-02 -.299E-02
   -.226E+02 0.323E+02 0.155E+02   0.208E+02 -.318E+02 -.152E+02   0.194E+01 -.443E+00 -.308E+00   -.225E-02 0.242E-02 0.429E-03
   -.226E+02 -.312E+02 0.158E+02   0.209E+02 0.307E+02 -.156E+02   0.193E+01 0.419E+00 -.303E+00   -.259E-02 -.402E-02 -.227E-02
   -.240E+02 0.282E+02 0.171E+02   0.220E+02 -.277E+02 -.168E+02   0.203E+01 -.462E+00 -.385E+00   -.322E-02 0.363E-02 -.316E-03
   -.217E+02 -.290E+02 0.146E+02   0.199E+02 0.285E+02 -.142E+02   0.196E+01 0.421E+00 -.310E+00   -.572E-02 -.185E-02 0.106E-02
   -.250E+02 0.291E+02 0.149E+02   0.232E+02 -.286E+02 -.147E+02   0.201E+01 -.450E+00 -.332E+00   -.212E-02 0.256E-02 -.747E-03
   -.222E+02 -.292E+02 0.163E+02   0.202E+02 0.287E+02 -.161E+02   0.196E+01 0.436E+00 -.327E+00   -.277E-02 0.214E-04 -.205E-02
   -.233E+02 0.288E+02 0.157E+02   0.213E+02 -.283E+02 -.153E+02   0.203E+01 -.461E+00 -.377E+00   -.447E-02 0.514E-02 -.226E-03
   -.236E+02 -.299E+02 0.148E+02   0.218E+02 0.294E+02 -.145E+02   0.197E+01 0.445E+00 -.303E+00   -.301E-02 -.114E-02 0.139E-02
   -.790E+02 0.191E+02 -.982E+02   0.105E+03 -.292E+02 0.107E+03   -.257E+02 0.100E+02 -.888E+01   -.391E-02 -.536E-02 -.360E-02
   0.877E+02 0.941E+02 0.650E+02   -.113E+03 -.980E+02 -.808E+02   0.258E+02 0.396E+01 0.158E+02   0.320E-02 -.149E-02 0.136E-02
   -.789E+02 -.192E+02 -.983E+02   0.104E+03 0.295E+02 0.107E+03   -.255E+02 -.103E+02 -.883E+01   -.610E-02 0.379E-02 -.120E-01
   0.867E+02 -.939E+02 0.644E+02   -.112E+03 0.978E+02 -.802E+02   0.257E+02 -.393E+01 0.157E+02   0.109E-02 0.589E-02 -.705E-03
   -.106E+03 0.408E+01 0.616E+02   0.119E+03 0.123E+02 -.772E+02   -.132E+02 -.164E+02 0.155E+02   0.410E-02 -.560E-02 -.247E-02
   -.104E+03 -.399E+01 0.627E+02   0.118E+03 -.124E+02 -.786E+02   -.131E+02 0.164E+02 0.158E+02   0.905E-03 -.129E-02 -.337E-02
   0.112E+03 -.543E+02 -.378E+02   -.125E+03 0.579E+02 0.620E+02   0.135E+02 -.369E+01 -.244E+02   0.614E-03 -.472E-02 -.584E-02
   0.113E+03 0.548E+02 -.394E+02   -.126E+03 -.584E+02 0.638E+02   0.134E+02 0.363E+01 -.244E+02   -.266E-02 0.142E-02 -.382E-02
   -.792E+02 0.196E+02 -.970E+02   0.105E+03 -.298E+02 0.106E+03   -.257E+02 0.102E+02 -.879E+01   -.522E-02 -.439E-02 0.268E-02
   0.857E+02 0.934E+02 0.640E+02   -.111E+03 -.973E+02 -.798E+02   0.258E+02 0.400E+01 0.158E+02   0.345E-02 -.820E-02 0.339E-02
   -.769E+02 -.188E+02 -.990E+02   0.102E+03 0.291E+02 0.108E+03   -.255E+02 -.103E+02 -.880E+01   -.787E-02 -.161E-03 0.570E-02
   0.868E+02 -.939E+02 0.653E+02   -.113E+03 0.979E+02 -.811E+02   0.257E+02 -.395E+01 0.158E+02   0.153E-02 -.108E-02 0.372E-02
   -.105E+03 0.423E+01 0.623E+02   0.118E+03 0.122E+02 -.780E+02   -.131E+02 -.164E+02 0.156E+02   0.948E-04 -.220E-02 -.124E-02
   -.104E+03 -.303E+01 0.616E+02   0.117E+03 -.135E+02 -.774E+02   -.132E+02 0.165E+02 0.157E+02   0.202E-02 0.323E-02 -.345E-03
   0.112E+03 -.545E+02 -.392E+02   -.126E+03 0.581E+02 0.635E+02   0.135E+02 -.364E+01 -.243E+02   -.694E-03 -.211E-02 -.912E-03
   0.113E+03 0.546E+02 -.376E+02   -.126E+03 -.580E+02 0.618E+02   0.134E+02 0.353E+01 -.244E+02   0.273E-02 0.253E-02 -.166E-02
   -.774E+02 0.189E+02 -.983E+02   0.103E+03 -.289E+02 0.107E+03   -.258E+02 0.100E+02 -.884E+01   -.933E-02 -.332E-02 0.480E-02
   0.874E+02 0.935E+02 0.639E+02   -.113E+03 -.974E+02 -.797E+02   0.257E+02 0.398E+01 0.158E+02   0.842E-03 -.401E-02 0.214E-02
   -.785E+02 -.188E+02 -.988E+02   0.104E+03 0.291E+02 0.108E+03   -.255E+02 -.103E+02 -.885E+01   -.440E-02 0.322E-02 -.170E-02
   0.845E+02 -.942E+02 0.642E+02   -.110E+03 0.982E+02 -.800E+02   0.257E+02 -.395E+01 0.158E+02   0.502E-02 -.468E-02 0.561E-02
   -.106E+03 0.401E+01 0.611E+02   0.119E+03 0.124E+02 -.767E+02   -.132E+02 -.165E+02 0.156E+02   -.672E-02 0.357E-02 0.264E-02
   -.104E+03 -.416E+01 0.615E+02   0.117E+03 -.123E+02 -.773E+02   -.132E+02 0.165E+02 0.157E+02   0.302E-02 0.271E-02 -.139E-02
   0.112E+03 -.548E+02 -.400E+02   -.126E+03 0.584E+02 0.644E+02   0.135E+02 -.372E+01 -.244E+02   -.102E-02 -.410E-02 0.376E-03
   0.114E+03 0.551E+02 -.385E+02   -.127E+03 -.586E+02 0.628E+02   0.134E+02 0.355E+01 -.243E+02   0.962E-02 0.639E-02 0.497E-02
   -.788E+02 0.202E+02 -.993E+02   0.104E+03 -.300E+02 0.108E+03   -.257E+02 0.979E+01 -.882E+01   -.505E-02 -.304E-02 0.314E-02
   0.869E+02 0.925E+02 0.646E+02   -.112E+03 -.962E+02 -.804E+02   0.254E+02 0.376E+01 0.158E+02   0.385E-03 -.173E-02 -.145E-02
   -.796E+02 -.199E+02 -.991E+02   0.105E+03 0.298E+02 0.108E+03   -.256E+02 -.986E+01 -.883E+01   -.350E-02 0.681E-02 -.203E-01
   0.860E+02 -.924E+02 0.642E+02   -.111E+03 0.961E+02 -.801E+02   0.255E+02 -.372E+01 0.159E+02   0.119E-02 0.790E-02 0.214E-02
   -.106E+03 0.143E+01 0.620E+02   0.120E+03 0.151E+02 -.776E+02   -.134E+02 -.166E+02 0.156E+02   0.214E-02 -.366E-02 -.194E-02
   -.106E+03 -.210E+01 0.623E+02   0.120E+03 -.144E+02 -.779E+02   -.134E+02 0.165E+02 0.156E+02   -.368E-03 0.111E-02 -.157E-02
   0.113E+03 -.532E+02 -.384E+02   -.126E+03 0.570E+02 0.627E+02   0.133E+02 -.392E+01 -.244E+02   0.490E-03 -.549E-02 -.267E-02
   0.113E+03 0.531E+02 -.387E+02   -.126E+03 -.569E+02 0.631E+02   0.133E+02 0.386E+01 -.244E+02   -.191E-02 0.226E-02 -.233E-02
   -.796E+02 0.199E+02 -.991E+02   0.105E+03 -.299E+02 0.108E+03   -.256E+02 0.984E+01 -.883E+01   -.339E-02 -.692E-02 -.203E-01
   0.862E+02 0.925E+02 0.648E+02   -.112E+03 -.963E+02 -.807E+02   0.255E+02 0.374E+01 0.159E+02   0.561E-03 0.171E-01 0.822E-02
   -.789E+02 -.202E+02 -.989E+02   0.105E+03 0.301E+02 0.108E+03   -.256E+02 -.978E+01 -.879E+01   -.590E-02 0.654E-02 0.672E-02
   0.870E+02 -.925E+02 0.647E+02   -.113E+03 0.963E+02 -.805E+02   0.255E+02 -.376E+01 0.158E+02   0.330E-03 0.172E-03 -.122E-02
   -.106E+03 0.205E+01 0.623E+02   0.120E+03 0.144E+02 -.780E+02   -.134E+02 -.165E+02 0.156E+02   -.351E-03 -.498E-03 -.140E-02
   -.107E+03 -.279E+01 0.618E+02   0.120E+03 -.136E+02 -.774E+02   -.134E+02 0.165E+02 0.156E+02   -.136E-01 -.775E-02 0.450E-02
   0.113E+03 -.535E+02 -.377E+02   -.126E+03 0.574E+02 0.619E+02   0.133E+02 -.396E+01 -.244E+02   0.156E-01 -.986E-02 0.748E-02
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   0.635E+01 0.183E+02 -.231E+01   -.611E+01 -.171E+02 0.321E+01   -.293E+00 -.108E+01 -.882E+00   -.286E-03 0.181E-02 -.193E-02
   0.641E+01 -.182E+02 -.232E+01   -.615E+01 0.171E+02 0.322E+01   -.302E+00 0.108E+01 -.878E+00   -.129E-03 -.192E-02 -.188E-02
   0.655E+01 0.180E+02 -.241E+01   -.629E+01 -.169E+02 0.328E+01   -.304E+00 -.105E+01 -.849E+00   0.340E-04 0.448E-02 0.227E-02
   0.652E+01 -.180E+02 -.242E+01   -.626E+01 0.169E+02 0.329E+01   -.299E+00 0.106E+01 -.848E+00   -.253E-04 -.428E-02 0.231E-02
   0.662E+01 0.178E+02 -.255E+01   -.635E+01 -.167E+02 0.342E+01   -.308E+00 -.106E+01 -.846E+00   0.128E-02 0.177E-02 0.175E-02
   0.589E+01 -.197E+02 -.214E+01   -.570E+01 0.184E+02 0.301E+01   -.249E+00 0.112E+01 -.872E+00   0.923E-03 -.204E-02 0.462E-03
   0.600E+01 0.195E+02 -.163E+01   -.567E+01 -.183E+02 0.255E+01   -.362E+00 -.113E+01 -.887E+00   -.137E-03 0.214E-02 0.458E-03
   0.586E+01 -.196E+02 -.172E+01   -.565E+01 0.184E+02 0.265E+01   -.277E+00 0.109E+01 -.916E+00   -.636E-03 -.199E-02 -.172E-02
   0.590E+01 0.190E+02 -.156E+01   -.558E+01 -.178E+02 0.254E+01   -.353E+00 -.114E+01 -.917E+00   -.173E-02 0.218E-02 -.212E-03
   0.547E+01 -.191E+02 -.198E+01   -.529E+01 0.179E+02 0.289E+01   -.245E+00 0.107E+01 -.882E+00   -.102E-02 -.531E-03 0.702E-03
   0.631E+01 0.194E+02 -.175E+01   -.597E+01 -.182E+02 0.268E+01   -.377E+00 -.111E+01 -.864E+00   -.318E-03 0.168E-02 0.238E-03
   0.615E+01 -.194E+02 -.181E+01   -.584E+01 0.182E+02 0.274E+01   -.356E+00 0.111E+01 -.863E+00   -.236E-03 -.141E-02 -.669E-03
   0.594E+01 0.197E+02 -.168E+01   -.571E+01 -.185E+02 0.262E+01   -.289E+00 -.110E+01 -.916E+00   -.694E-03 0.188E-02 -.171E-02
   0.602E+01 -.196E+02 -.155E+01   -.568E+01 0.184E+02 0.248E+01   -.370E+00 0.114E+01 -.895E+00   -.515E-03 -.234E-02 0.717E-03
   0.544E+01 0.191E+02 -.192E+01   -.526E+01 -.179E+02 0.283E+01   -.241E+00 -.107E+01 -.885E+00   -.104E-02 -.244E-03 0.928E-03
   0.596E+01 -.190E+02 -.157E+01   -.563E+01 0.178E+02 0.253E+01   -.355E+00 0.114E+01 -.907E+00   -.127E-02 -.230E-02 0.377E-03
   0.583E+01 0.197E+02 -.214E+01   -.564E+01 -.184E+02 0.302E+01   -.241E+00 -.112E+01 -.874E+00   0.739E-03 0.175E-02 0.416E-03
   0.662E+01 -.179E+02 -.250E+01   -.634E+01 0.167E+02 0.337E+01   -.314E+00 0.107E+01 -.853E+00   0.120E-02 -.139E-02 0.184E-02
   0.631E+01 0.182E+02 -.236E+01   -.607E+01 -.171E+02 0.326E+01   -.287E+00 -.108E+01 -.876E+00   -.155E-03 0.176E-02 -.205E-02
   0.645E+01 -.182E+02 -.233E+01   -.619E+01 0.171E+02 0.323E+01   -.309E+00 0.107E+01 -.875E+00   -.294E-04 -.232E-02 -.222E-02
   0.655E+01 0.180E+02 -.245E+01   -.629E+01 -.169E+02 0.331E+01   -.302E+00 -.106E+01 -.847E+00   0.842E-04 0.472E-02 0.213E-02
   0.653E+01 -.180E+02 -.243E+01   -.627E+01 0.169E+02 0.330E+01   -.303E+00 0.106E+01 -.845E+00   -.625E-04 -.423E-02 0.250E-02
   0.659E+01 0.178E+02 -.259E+01   -.633E+01 -.167E+02 0.344E+01   -.303E+00 -.106E+01 -.843E+00   0.149E-02 0.161E-02 0.195E-02
   0.591E+01 -.197E+02 -.214E+01   -.571E+01 0.185E+02 0.300E+01   -.251E+00 0.112E+01 -.871E+00   0.995E-03 -.233E-02 0.399E-03
   0.599E+01 0.195E+02 -.164E+01   -.566E+01 -.183E+02 0.256E+01   -.360E+00 -.113E+01 -.890E+00   -.178E-03 0.238E-02 0.289E-03
   0.583E+01 -.196E+02 -.174E+01   -.562E+01 0.184E+02 0.267E+01   -.271E+00 0.110E+01 -.911E+00   -.616E-03 -.137E-02 -.185E-02
   0.597E+01 0.190E+02 -.156E+01   -.564E+01 -.178E+02 0.253E+01   -.362E+00 -.114E+01 -.915E+00   -.151E-02 0.231E-02 0.156E-03
   0.549E+01 -.191E+02 -.201E+01   -.531E+01 0.179E+02 0.291E+01   -.245E+00 0.107E+01 -.875E+00   -.915E-03 -.332E-03 0.878E-03
   0.630E+01 0.194E+02 -.181E+01   -.596E+01 -.182E+02 0.273E+01   -.370E+00 -.111E+01 -.858E+00   0.223E-03 0.187E-02 -.147E-03
 -----------------------------------------------------------------------------------------------
   -.651E+02 -.309E-01 0.102E+03   0.105E-12 0.963E-12 -.309E-12   0.660E+02 0.362E-01 -.106E+03   -.212E+00 0.112E-03 -.102E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.56975      3.55350      2.21081        -0.116265      0.145352     -0.099430
      4.49691      1.78996      4.72807        -0.063289     -0.086655      0.010106
      1.69942      3.55369      7.08222         0.019423      0.071553     -0.051315
      4.63376      1.79057      9.60625        -0.096198     -0.107576     -0.103082
      1.83985      3.55360     11.95007        -0.007274      0.119864      0.038407
      4.76474      1.78912     14.47962         0.048630     -0.033068     -0.084109
      1.57063      8.90050      2.20681        -0.003262      0.093611     -0.031026
      4.49578      7.12863      4.73408         0.009138     -0.054264     -0.041699
      1.70466      8.89938      7.08401         0.051020      0.122608     -0.113861
      4.63421      7.13031      9.60545        -0.015967     -0.098617     -0.036023
      1.84308      8.90186     11.95470         0.009802      0.056485     -0.045594
      4.76750      7.13131     14.48238         0.059585     -0.126247     -0.110255
      1.57067     14.24034      2.20809        -0.094752      0.101422     -0.105000
      4.49214     12.47707      4.72992        -0.003519     -0.124204      0.029299
      1.70147     14.24149      7.08112         0.053325      0.035292     -0.078375
      4.63270     12.47685      9.60910        -0.116858     -0.137492     -0.096600
      1.84429     14.24085     11.94871        -0.064995      0.087393      0.008190
      4.76238     12.47675     14.48013         0.019698     -0.067300     -0.043614
      7.28525      3.55365      2.38870        -0.112359      0.139363     -0.101052
     10.21268      1.78979      4.90595        -0.065976     -0.082588      0.008849
      7.41512      3.55384      7.26003         0.019031      0.066373     -0.047361
     10.34933      1.79055      9.78423        -0.092724     -0.106327     -0.107224
      7.55546      3.55356     12.12788        -0.005257      0.121348      0.039219
     10.48012      1.78903     14.65745         0.057071     -0.029893     -0.081194
      7.28606      8.90049      2.38463         0.003484      0.092806     -0.029199
     10.21120      7.12863      4.91221         0.017167     -0.054501     -0.049731
      7.42010      8.89925      7.26211         0.057604      0.127252     -0.120661
     10.34951      7.13010      9.78337        -0.005313     -0.091866     -0.036094
      7.55838      8.90208     12.13260         0.019595      0.052017     -0.047741
     10.48291      7.13126     14.66039         0.067272     -0.123855     -0.115070
      7.28617     14.24033      2.38595        -0.090173      0.101371     -0.103307
     10.20781     12.47711      4.90764        -0.004332     -0.126720      0.034749
      7.41715     14.24161      7.25893         0.051458      0.031594     -0.077151
     10.34832     12.47699      9.78714        -0.113677     -0.141494     -0.100618
      7.56008     14.24090     12.12654        -0.066986      0.085456      0.009414
     10.47787     12.47671     14.65814         0.025347     -0.068420     -0.048057
      1.45105      3.74242      3.97864         0.044001     -0.066778      0.044586
      1.58461      1.82018      1.80273        -0.045911      0.010957      0.016587
      4.23157      1.60944      1.62647         0.046420      0.037956      0.112829
      4.51815      3.52283      4.32510        -0.058291      0.027619     -0.022970
     11.40202      0.56588      4.51520         0.071935     -0.037387     -0.050419
      2.76058      4.77445      1.80781         0.036019      0.010020     -0.016439
      0.10987      4.21033      1.37917         0.124115     -0.088051     -0.116298
      3.03975      1.13731      3.90016         0.052166      0.059863     -0.002793
      1.58401      3.73766      8.85278         0.029087     -0.053643      0.025513
      1.71786      1.81618      6.67157         0.043616      0.050392      0.062306
      4.37259      1.60768      6.49687        -0.041789      0.014654      0.090805
      4.65145      3.52273      9.20099        -0.049687      0.032257     -0.007114
     11.53728      0.56579      9.38690         0.059691     -0.046757     -0.032208
      2.89760      4.77353      6.68162        -0.025517     -0.003568      0.008050
      0.24646      4.20815      6.24820         0.081525     -0.066450      0.007249
      3.17483      1.13902      8.77530         0.079563      0.061618     -0.101743
      1.72892      3.74045     13.72289        -0.102116     -0.015549      0.035259
      1.86072      1.81772     11.54648        -0.073530      0.055494      0.007454
      4.50730      1.60703     11.37156         0.059883      0.046377      0.094375
      4.78587      3.52347     14.06920         0.083695      0.057728      0.048516
     11.67681      0.56984     14.25961         0.032376     -0.107867      0.013193
      3.03630      4.77334     11.55218        -0.001733      0.030953     -0.005771
      0.38288      4.21001     11.12304         0.082787     -0.074411      0.010738
      3.31521      1.13966     13.64501         0.002143      0.028249     -0.010003
      1.45480      9.09419      3.97309         0.009076     -0.086192      0.093395
      1.59925      7.16735      1.80162        -0.088332     -0.001535     -0.007525
      4.24141      6.93787      1.62685         0.060180      0.091921      0.130393
      4.52384      8.86255      4.32553        -0.030782      0.010930      0.019283
     11.41102      5.91289      4.51435         0.009670     -0.018937     -0.028169
      2.76685     10.11915      1.80896         0.022756      0.035007     -0.025058
      0.11742      9.56066      1.37773         0.039936     -0.063824     -0.038954
      3.04495      6.46995      3.90161         0.039617      0.049966      0.002583
      1.58876      9.09300      8.84734         0.060413     -0.094585      0.129901
      1.73252      7.16708      6.67359        -0.051133     -0.025319      0.016323
      4.37829      6.93608      6.49985         0.031423      0.097333      0.100079
      4.66224      8.86315      9.20019        -0.093225      0.002796     -0.010597
     11.54554      5.91124      9.38573         0.023454     -0.029605     -0.029189
      2.90671     10.11338      6.68080        -0.000125      0.151810      0.037814
      0.25653      9.56125      6.24998         0.019666     -0.052923     -0.069193
      3.18036      6.47013      8.77648         0.045361      0.066533     -0.042431
      1.72550      9.09472     13.72039         0.035839     -0.096379      0.097077
      1.87131      7.16791     11.54628        -0.035777     -0.005983      0.018623
      4.51745      6.93677     11.37149         0.016625      0.089452      0.094573
      4.79593      8.86357     14.07215        -0.062094      0.021439      0.010972
     11.68559      5.91751     14.25708        -0.002341     -0.160348      0.043679
      3.04274     10.11766     11.55677         0.008052      0.017197     -0.027479
      0.39222      9.56083     11.12218         0.040529     -0.051474     -0.000766
      3.31976      6.46931     13.64837         0.016289      0.053037     -0.065981
      1.44392     14.42367      3.97341         0.067503     -0.048171      0.090452
      1.58841     12.50784      1.80235        -0.041310     -0.027106     -0.001264
      4.23696     12.29241      1.63201         0.024466      0.054314      0.023217
      4.51367     14.21260      4.32602        -0.081022     -0.052266      0.006917
     11.40451     11.25778      4.50935        -0.000698     -0.041992     -0.001358
      2.75876     15.46504      1.81076         0.056732      0.042864     -0.034573
      0.11157     14.89170      1.37707         0.083057     -0.061705     -0.102577
      3.03557     11.82041      3.90261         0.079172      0.072726      0.002907
      1.57916     14.42132      8.84671         0.042164     -0.035238      0.121417
      1.72314     12.50759      6.67121         0.076348     -0.065146      0.040638
      4.38114     12.28980      6.50220        -0.091604      0.019439      0.039134
      4.64760     14.21124      9.20109        -0.040654     -0.032265      0.022630
     11.53972     11.25619      9.38359         0.027335     -0.007403     -0.011496
      2.89781     15.46052      6.68342         0.039529      0.115118      0.010444
      0.25245     14.89092      6.24658        -0.006897     -0.026028     -0.006742
      3.17230     11.81996      8.77718         0.137810      0.092933     -0.100183
      1.72007     14.42314     13.71714        -0.041942     -0.016007      0.098978
      1.86567     12.50835     11.54559        -0.056809     -0.038649     -0.022781
      4.51422     12.28771     11.37778         0.047222      0.068211      0.023393
      4.78119     14.21433     14.07005         0.039214     -0.052795      0.061744
     11.67605     11.25709     14.25755        -0.022621      0.005576      0.005588
      3.03383     15.46440     11.55790         0.073996      0.045335     -0.050239
      0.38710     14.89373     11.12099         0.052836     -0.059134     -0.006747
      3.30953     11.82238     13.64650         0.075479      0.064253      0.009279
      7.16662      3.74243      4.15648         0.047270     -0.067341      0.044677
      7.30024      1.82012      1.98060        -0.043993      0.013179      0.017918
      9.94723      1.60945      1.80427         0.044776      0.036524      0.114933
     10.23374      3.52260      4.50291        -0.053709      0.031812     -0.020640
      5.68645      0.56593      4.33731         0.068647     -0.035789     -0.049033
      8.47618      4.77453      1.98571         0.036253      0.007219     -0.016563
      5.82562      4.21025      1.55692         0.121203     -0.086999     -0.114753
      8.75547      1.13737      4.07808         0.051349      0.058375     -0.004327
      7.29948      3.73770      9.03098         0.032862     -0.054647      0.015675
      7.43355      1.81590      6.84942         0.043088      0.060065      0.063441
     10.08826      1.60763      6.67462        -0.040671      0.014191      0.093412
     10.36704      3.52290      9.37873        -0.046016      0.028045     -0.004835
      5.82144      0.56591      9.20900         0.064685     -0.051853     -0.032668
      8.61341      4.77383      6.85955        -0.028676     -0.013990      0.006707
      5.96202      4.20822      6.42598         0.085154     -0.067983      0.010985
      8.89049      1.13898      8.95313         0.080539      0.061575     -0.099980
      7.44449      3.74049     13.90086        -0.098090     -0.017544      0.030082
      7.57662      1.81755     11.72435        -0.080706      0.061761      0.006397
     10.22267      1.60706     11.54939         0.065900      0.048121      0.094376
     10.50140      3.52347     14.24714         0.086812      0.058616      0.049337
      5.96111      0.56976     14.08176         0.033804     -0.105060      0.012916
      8.75199      4.77338     11.72991        -0.002977      0.029331     -0.002990
      6.09857      4.21003     11.30078         0.082123     -0.074424      0.016601
      9.03103      1.13982     13.82276        -0.003358      0.025818     -0.006525
      7.17038      9.09424      4.15102         0.009972     -0.087771      0.089987
      7.31492      7.16705      1.97949        -0.089910      0.006174     -0.006531
      9.95696      6.93782      1.80447         0.062175      0.092222      0.137542
     10.23958      8.86256      4.50342        -0.030685      0.009378      0.019794
      5.69523      5.91277      4.33674         0.013906     -0.015778     -0.033642
      8.48266     10.11922      1.98681         0.017951      0.030339     -0.024214
      5.83311      9.56064      1.55543         0.038626     -0.063793     -0.033936
      8.76075      6.46993      4.07949         0.036733      0.049253      0.000539
      7.30414      9.09316      9.02521         0.069995     -0.099722      0.128648
      7.44848      7.16691      6.85153        -0.058813     -0.019019      0.014822
     10.09365      6.93603      6.67756         0.040437      0.100010      0.103593
     10.37773      8.86319      9.37796        -0.085566      0.002666     -0.006673
      5.82977      5.91130      9.20789         0.025700     -0.031051     -0.030666
      8.62258     10.11319      6.85843        -0.005608      0.156357      0.044813
      5.97223      9.56121      6.42775         0.018376     -0.052745     -0.067673
      8.89626      6.47018      8.95412         0.040108      0.065310     -0.035625
      7.44094      9.09482     13.89830         0.041620     -0.098939      0.094541
      7.58698      7.16762     11.72403        -0.034860      0.004717      0.021859
     10.23319      6.93672     11.54930         0.015998      0.088802      0.098276
     10.51155      8.86347     14.24997        -0.058530      0.024432      0.012797
      5.96996      5.91739     14.07921        -0.002326     -0.155666      0.041844
      8.75855     10.11790     11.73457         0.002472      0.009674     -0.025465
      6.10797      9.56091     11.29972         0.038591     -0.052610      0.009688
      9.03557      6.46935     13.82635         0.010541      0.050628     -0.069479
      7.15958     14.42365      4.15122         0.066361     -0.047830      0.092787
      7.30408     12.50792      1.98026        -0.040784     -0.029497     -0.001974
      9.95263     12.29240      1.80966         0.023999      0.054018      0.030803
     10.22945     14.21263      4.50383        -0.083724     -0.053302      0.005619
      5.68882     11.25780      4.33145        -0.001011     -0.042187     -0.001080
      8.47442     15.46483      1.98859         0.057486      0.048042     -0.033304
      5.82741     14.89159      1.55493         0.078110     -0.059706     -0.102592
      8.75115     11.82029      4.08046         0.081384      0.074537      0.003658
      7.29491     14.42128      9.02456         0.039581     -0.033763      0.123429
      7.43863     12.50769      6.84898         0.082421     -0.069261      0.044318
     10.09696     12.28978      6.68017        -0.096310      0.018807      0.036663
     10.36346     14.21084      9.37909        -0.043187     -0.021554      0.019628
      5.82425     11.25573      9.20585         0.021382      0.009304     -0.015624
      8.61332     15.46054      6.86138         0.043405      0.114652      0.008384
      5.96812     14.89091      6.42451        -0.007858     -0.025683     -0.009167
      8.88828     11.82009      8.95533         0.129158      0.089613     -0.110223
      7.43562     14.42319     13.89514        -0.037945     -0.017688      0.094347
      7.58130     12.50824     11.72337        -0.055477     -0.033885     -0.020792
     10.22983     12.28770     11.55520         0.047743      0.068557      0.036690
     10.49673     14.21415     14.24799         0.042734     -0.047705      0.061147
      5.96031     11.25694     14.07978        -0.022094      0.011220      0.002836
      8.74951     15.46460     11.73575         0.073614      0.039072     -0.050608
      6.10274     14.89374     11.29898         0.054177     -0.058992     -0.010689
      9.02531     11.82235     13.82442         0.072545      0.064040      0.005699
     11.53471      4.37392      5.00686        -0.047292     -0.044318      0.038654
      2.88895      0.97187      2.30467        -0.061110      0.060961      0.001067
     11.66932      4.37319      9.88201        -0.042515     -0.044679      0.010642
      3.02673      0.97100      7.17660        -0.065734      0.075112     -0.001684
     11.80825      4.37355     14.75255        -0.036901     -0.025118      0.029742
      3.16439      0.97149     12.05025        -0.061914      0.070196     -0.023859
     11.53701      9.72030      5.00832        -0.040421     -0.047608     -0.005864
      2.89504      6.31004      2.30614        -0.052576      0.056575     -0.006548
     11.67361      9.72056      9.88235        -0.053175     -0.051776     -0.005683
      3.02961      6.31083      7.17948        -0.042703      0.022191     -0.005614
     11.80821      9.72004     14.75560        -0.040724     -0.025693     -0.006999
      3.16876      6.31049     12.05110        -0.042404      0.048075     -0.006096
     11.53248     15.05907      5.00782        -0.060371     -0.068096     -0.026669
      2.89067     11.65726      2.30568        -0.041305      0.045471      0.008925
     11.66799     15.05896      9.88118        -0.065654     -0.060697     -0.003694
      3.02945     11.65696      7.17606        -0.038488      0.027521      0.037435
     11.80552     15.05945     14.75297        -0.066846     -0.073686     -0.001292
      3.16617     11.65648     12.04950        -0.043424      0.048049      0.036166
      5.81909      4.37393      4.82890        -0.048129     -0.047163      0.041985
      8.60463      0.97178      2.48259        -0.062206      0.061016     -0.001205
      5.95349      4.37327      9.70415        -0.040086     -0.045781      0.009955
      8.74250      0.97094      7.35448        -0.068065      0.077918     -0.002616
      6.09257      4.37357     14.57461        -0.035896     -0.026344      0.031287
      8.88003      0.97151     12.22823        -0.061314      0.069199     -0.027515
      5.82127      9.72033      4.83040        -0.039831     -0.047623     -0.005586
      8.61079      6.31005      2.48405        -0.054948      0.055754     -0.005684
      5.95790      9.72043      9.70443        -0.055658     -0.050234     -0.004736
      8.74537      6.31092      7.35742        -0.045181      0.018701     -0.008952
      6.09252      9.72005     14.57771        -0.042759     -0.025946     -0.005889
      8.88454      6.31050     12.22911        -0.045038      0.047273     -0.010078
      5.81680     15.05908      4.82995        -0.061492     -0.067625     -0.026984
      8.60637     11.65733      2.48353        -0.042922      0.043271      0.008896
      5.95238     15.05902      9.70328        -0.066835     -0.062088     -0.002311
      8.74507     11.65700      7.35411        -0.037621      0.023842      0.032947
      6.08985     15.05949     14.57517        -0.066128     -0.074446     -0.002383
      8.88194     11.65665     12.22740        -0.045524      0.044187      0.036681
 -----------------------------------------------------------------------------------
    total drift:                                0.692593      0.005412     -3.929480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.84629322 eV

  energy  without entropy=    -2067.84629322  energy(sigma->0) =    -2067.84629322

 d Force = 0.5932439E-01[ 0.479E-01, 0.708E-01]  d Energy = 0.6125539E-01-0.193E-02
 d Force =-0.2513698E+02[-0.250E+02,-0.252E+02]  d Ewald  =-0.4364779E+02 0.185E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8890: real time      2.8901


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.061255  1 .order   -0.066271   -0.083258   -0.049283
  (g-gl).g = 0.190E+00      g.g   = 0.278E+00  gl.gl    = 0.183E+00
 g(Force)  = 0.253E+00   g(Stress)= 0.253E-01 ortho     = 0.831E-02
 gamma     =   1.04314
 trial     =   0.29024
 opt step  =   0.71126  (harmonic =   0.71126) maximal distance =0.01484683
 next E    = -2067.887054   (d E  =  -0.10202)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3278: real time      8.4573
    FEWALD:  cpu time      0.0105: real time      0.0105
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23624.98 KBytes
  max/ min on nodes  :       5906.38       5906.03

    ORTHCH:  cpu time      0.8683: real time      0.8693
     LOOP+:  cpu time    127.4485: real time    127.7710


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1096: real time      1.1100
    SETDIJ:  cpu time      1.7474: real time      1.7484
     EDDAV:  cpu time     11.8491: real time     11.8565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.3517: real time      0.3522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.0606: real time     15.0699

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1368902E+00  (-0.2907896E+01)
 number of electron    1296.0000065 magnetization     144.0000002
 augmentation part      230.5201056 magnetization     101.5340166

 Broyden mixing:
  rms(total) = 0.32561E+00    rms(broyden)= 0.32520E+00
  rms(prec ) = 0.33118E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28951.72642410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5326.50849081
  PAW double counting   =    189662.37940189  -190537.53502367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7960.00462012
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.70932685 eV

  energy without entropy =    -2067.70932685  energy(sigma->0) =    -2067.70932685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1230: real time      1.1399
    SETDIJ:  cpu time      1.7492: real time      1.7501
    EDDIAG:  cpu time      2.3205: real time      2.3224
  RMM-DIIS:  cpu time      8.5209: real time      8.5283
    ORTHCH:  cpu time      0.6638: real time      0.6640
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3508: real time      0.3515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.7306: real time     14.7585

 eigenvalue-minimisations  :  3627
 total energy-change (2. order) :-0.1305358E+00  (-0.6642307E-01)
 number of electron    1296.0000065 magnetization     144.0000004
 augmentation part      230.7532926 magnetization     101.5002837

 Broyden mixing:
  rms(total) = 0.27993E+00    rms(broyden)= 0.27990E+00
  rms(prec ) = 0.28368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  0.5184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28974.83944379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.36189065
  PAW double counting   =    189685.65172190  -190559.92360555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7939.75927420
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.83986264 eV

  energy without entropy =    -2067.83986264  energy(sigma->0) =    -2067.83986264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1364
    SETDIJ:  cpu time      1.7493: real time      1.7497
    EDDIAG:  cpu time      2.3487: real time      2.3502
  RMM-DIIS:  cpu time      8.8846: real time      8.8926
    ORTHCH:  cpu time      0.6509: real time      0.6510
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3470: real time      0.3477
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1054: real time     15.1299

 eigenvalue-minimisations  :  3821
 total energy-change (2. order) :-0.3435596E-01  (-0.1390635E-01)
 number of electron    1296.0000065 magnetization     144.0000005
 augmentation part      230.3971781 magnetization     101.5422696

 Broyden mixing:
  rms(total) = 0.15476E+00    rms(broyden)= 0.15474E+00
  rms(prec ) = 0.15746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5649
  0.7323  0.3975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28981.97283087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.19060298
  PAW double counting   =    189687.34212588  -190562.74265515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7931.36030979
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87421859 eV

  energy without entropy =    -2067.87421859  energy(sigma->0) =    -2067.87421859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1219: real time      1.1374
    SETDIJ:  cpu time      1.7478: real time      1.7486
    EDDIAG:  cpu time      2.3536: real time      2.3550
  RMM-DIIS:  cpu time      8.8808: real time      8.8886
    ORTHCH:  cpu time      0.6515: real time      0.6525
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3463: real time      0.3464
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1041: real time     15.1307

 eigenvalue-minimisations  :  3819
 total energy-change (2. order) : 0.3549028E-03  (-0.3228396E-02)
 number of electron    1296.0000065 magnetization     144.0000007
 augmentation part      230.5273758 magnetization     101.4972236

 Broyden mixing:
  rms(total) = 0.77465E-01    rms(broyden)= 0.77446E-01
  rms(prec ) = 0.79768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  1.2481  0.6635  0.3610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28985.25740571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.70364196
  PAW double counting   =    189668.47242875  -190543.34185472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7929.11952233
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87386369 eV

  energy without entropy =    -2067.87386369  energy(sigma->0) =    -2067.87386369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1239: real time      1.1374
    SETDIJ:  cpu time      1.7517: real time      1.7525
    EDDIAG:  cpu time      2.3314: real time      2.3330
  RMM-DIIS:  cpu time      8.6622: real time      8.6698
    ORTHCH:  cpu time      0.6949: real time      0.6950
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3449: real time      0.3457
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9114: real time     14.9357

 eigenvalue-minimisations  :  3683
 total energy-change (2. order) :-0.8543910E-03  (-0.1040462E-02)
 number of electron    1296.0000065 magnetization     144.0000008
 augmentation part      230.3950574 magnetization     101.5058129

 Broyden mixing:
  rms(total) = 0.62888E-01    rms(broyden)= 0.62875E-01
  rms(prec ) = 0.64159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9076
  1.9025  0.7778  0.6197  0.3305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28987.81309400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.56576691
  PAW double counting   =    189643.15795245  -190518.28929879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7926.16489301
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87471808 eV

  energy without entropy =    -2067.87471808  energy(sigma->0) =    -2067.87471808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1646: real time      1.1810
    SETDIJ:  cpu time      1.7499: real time      1.7507
    EDDIAG:  cpu time      2.3860: real time      2.3876
  RMM-DIIS:  cpu time      8.4556: real time      8.4634
    ORTHCH:  cpu time      0.6587: real time      0.6587
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3494: real time      0.3509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7668: real time     14.7949

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.4747755E-03  (-0.4313373E-03)
 number of electron    1296.0000065 magnetization     144.0000009
 augmentation part      230.4658593 magnetization     101.4832486

 Broyden mixing:
  rms(total) = 0.18604E-01    rms(broyden)= 0.18569E-01
  rms(prec ) = 0.19015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9753
  2.1176  1.1550  0.7098  0.5663  0.3277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28987.22996859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.65965157
  PAW double counting   =    189623.56584454  -190498.27801699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7927.26060219
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87424331 eV

  energy without entropy =    -2067.87424330  energy(sigma->0) =    -2067.87424331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1366
    SETDIJ:  cpu time      1.7471: real time      1.7476
    EDDIAG:  cpu time      2.4159: real time      2.4220
  RMM-DIIS:  cpu time      8.2211: real time      8.2281
    ORTHCH:  cpu time      0.6522: real time      0.6531
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3523: real time      0.3523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.5135: real time     14.5424

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) :-0.2676901E-03  (-0.1348355E-03)
 number of electron    1296.0000065 magnetization     144.0000010
 augmentation part      230.4473367 magnetization     101.4845073

 Broyden mixing:
  rms(total) = 0.14178E-01    rms(broyden)= 0.14142E-01
  rms(prec ) = 0.14329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9720
  2.2088  1.3827  0.8053  0.6444  0.3260  0.4649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28986.47343887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.52011422
  PAW double counting   =    189619.34525810  -190493.98882045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7927.94647235
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87451100 eV

  energy without entropy =    -2067.87451100  energy(sigma->0) =    -2067.87451100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1210: real time      1.1375
    SETDIJ:  cpu time      1.7551: real time      1.7558
    EDDIAG:  cpu time      2.3112: real time      2.3129
  RMM-DIIS:  cpu time      7.4788: real time      7.4868
    ORTHCH:  cpu time      0.6588: real time      0.6588
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     13.3258: real time     13.3528

 eigenvalue-minimisations  :  2939
 total energy-change (2. order) :-0.5880985E-04  (-0.3844732E-04)
 number of electron    1296.0000065 magnetization     144.0000010
 augmentation part      230.4473367 magnetization     101.4845073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.82398342
  Ewald energy   TEWEN  =    -60220.45716963
  -Hartree energ DENC   =    -28986.08887334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.51042581
  PAW double counting   =    189620.46411565  -190495.09013277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7928.33895350
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.87456981 eV

  energy without entropy =    -2067.87456980  energy(sigma->0) =    -2067.87456981


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6916       2 -54.6908       3 -54.6877       4 -54.6921       5 -54.6882
       6 -54.6873       7 -54.6937       8 -54.6920       9 -54.6922      10 -54.6944
      11 -54.6919      12 -54.6919      13 -54.6918      14 -54.6884      15 -54.6877
      16 -54.6910      17 -54.6908      18 -54.6878      19 -54.6916      20 -54.6905
      21 -54.6877      22 -54.6918      23 -54.6881      24 -54.6873      25 -54.6938
      26 -54.6919      27 -54.6921      28 -54.6939      29 -54.6917      30 -54.6920
      31 -54.6918      32 -54.6883      33 -54.6881      34 -54.6911      35 -54.6908
      36 -54.6879      37 -77.0012      38 -76.9042      39 -77.0030      40 -76.9151
      41 -77.3177      42 -77.3190      43 -76.8439      44 -76.8614      45 -76.9936
      46 -76.8934      47 -76.9995      48 -76.9159      49 -77.3160      50 -77.3005
      51 -76.8612      52 -76.8538      53 -76.9897      54 -76.9013      55 -77.0067
      56 -76.9023      57 -77.3007      58 -77.3072      59 -76.8560      60 -76.8721
      61 -77.0147      62 -76.9150      63 -77.0153      64 -76.9133      65 -77.3227
      66 -77.3267      67 -76.8578      68 -76.8651      69 -77.0150      70 -76.9113
      71 -77.0125      72 -76.9162      73 -77.3275      74 -77.3111      75 -76.8660
      76 -76.8582      77 -77.0124      78 -76.9136      79 -77.0149      80 -76.9112
      81 -77.3103      82 -77.3232      83 -76.8648      84 -76.8664      85 -77.0071
      86 -76.9157      87 -76.9934      88 -76.9029      89 -77.3076      90 -77.3157
      91 -76.8529      92 -76.8557      93 -77.0041      94 -76.9038      95 -76.9915
      96 -76.9022      97 -77.3176      98 -77.3025      99 -76.8738     100 -76.8428
     101 -76.9997     102 -76.9155     103 -76.9997     104 -76.8935     105 -77.3016
     106 -77.3189     107 -76.8620     108 -76.8618     109 -77.0014     110 -76.9042
     111 -77.0032     112 -76.9157     113 -77.3185     114 -77.3185     115 -76.8443
     116 -76.8615     117 -76.9932     118 -76.8932     119 -76.9995     120 -76.9155
     121 -77.3166     122 -77.3004     123 -76.8614     124 -76.8538     125 -76.9897
     126 -76.9010     127 -77.0066     128 -76.9021     129 -77.3012     130 -77.3068
     131 -76.8561     132 -76.8729     133 -77.0150     134 -76.9143     135 -77.0159
     136 -76.9135     137 -77.3234     138 -77.3262     139 -76.8582     140 -76.8657
     141 -77.0155     142 -76.9115     143 -77.0136     144 -76.9151     145 -77.3288
     146 -77.3101     147 -76.8661     148 -76.8592     149 -77.0123     150 -76.9126
     151 -77.0145     152 -76.9112     153 -77.3103     154 -77.3223     155 -76.8659
     156 -76.8667     157 -77.0073     158 -76.9160     159 -76.9939     160 -76.9024
     161 -77.3079     162 -77.3156     163 -76.8539     164 -76.8554     165 -77.0040
     166 -76.9040     167 -76.9913     168 -76.9031     169 -77.3172     170 -77.3027
     171 -76.8745     172 -76.8433     173 -76.9995     174 -76.9156     175 -77.0005
     176 -76.8939     177 -77.3020     178 -77.3190     179 -76.8618     180 -76.8624
     181 -89.9303     182 -89.9203     183 -89.9291     184 -89.9286     185 -89.9346
     186 -89.9212     187 -89.9329     188 -89.9272     189 -89.9275     190 -89.9270
     191 -89.9257     192 -89.9323     193 -89.9206     194 -89.9291     195 -89.9214
     196 -89.9348     197 -89.9278     198 -89.9302     199 -89.9301     200 -89.9207
     201 -89.9295     202 -89.9283     203 -89.9345     204 -89.9206     205 -89.9333
     206 -89.9267     207 -89.9274     208 -89.9267     209 -89.9256     210 -89.9319
     211 -89.9218     212 -89.9290     213 -89.9216     214 -89.9353     215 -89.9279
     216 -89.9301



 E-fermi :   1.1573     XC(G=0): -10.3100     alpha+bet : -9.3236

 Fermi energy:         1.1572594826

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6886      1.00000
      2     -19.5434      1.00000
      3     -19.5407      1.00000
      4     -19.5240      1.00000
      5     -19.5110      1.00000
      6     -19.4461      1.00000
      7     -19.4460      1.00000
      8     -19.4036      1.00000
      9     -19.4012      1.00000
     10     -19.3914      1.00000
     11     -19.3882      1.00000
     12     -19.3864      1.00000
     13     -19.3862      1.00000
     14     -19.3739      1.00000
     15     -19.3737      1.00000
     16     -19.3684      1.00000
     17     -19.3682      1.00000
     18     -19.3315      1.00000
     19     -19.3314      1.00000
     20     -19.3049      1.00000
     21     -19.3047      1.00000
     22     -19.3010      1.00000
     23     -19.3007      1.00000
     24     -19.2699      1.00000
     25     -19.2696      1.00000
     26     -19.2619      1.00000
     27     -19.2616      1.00000
     28     -19.2471      1.00000
     29     -19.2356      1.00000
     30     -19.2351      1.00000
     31     -19.2298      1.00000
     32     -19.2247      1.00000
     33     -19.2239      1.00000
     34     -19.2127      1.00000
     35     -19.2091      1.00000
     36     -19.1737      1.00000
     37     -18.3949      1.00000
     38     -18.3904      1.00000
     39     -18.3801      1.00000
     40     -18.3741      1.00000
     41     -18.3692      1.00000
     42     -18.3646      1.00000
     43     -18.3131      1.00000
     44     -18.2955      1.00000
     45     -18.2949      1.00000
     46     -18.2910      1.00000
     47     -18.2903      1.00000
     48     -18.2859      1.00000
     49     -18.2856      1.00000
     50     -18.2796      1.00000
     51     -18.2794      1.00000
     52     -18.2669      1.00000
     53     -18.2661      1.00000
     54     -18.2640      1.00000
     55     -18.2635      1.00000
     56     -18.2623      1.00000
     57     -18.2538      1.00000
     58     -18.2135      1.00000
     59     -18.2134      1.00000
     60     -18.2094      1.00000
     61     -18.2053      1.00000
     62     -18.1968      1.00000
     63     -18.1958      1.00000
     64     -18.1765      1.00000
     65     -18.1764      1.00000
     66     -18.1636      1.00000
     67     -18.1633      1.00000
     68     -18.1087      1.00000
     69     -18.0955      1.00000
     70     -18.0906      1.00000
     71     -18.0893      1.00000
     72     -18.0838      1.00000
     73     -18.0837      1.00000
     74     -18.0618      1.00000
     75     -18.0420      1.00000
     76     -18.0418      1.00000
     77     -18.0384      1.00000
     78     -18.0382      1.00000
     79     -18.0148      1.00000
     80     -18.0123      1.00000
     81     -18.0098      1.00000
     82     -18.0008      1.00000
     83     -17.9990      1.00000
     84     -17.9827      1.00000
     85     -17.9826      1.00000
     86     -17.9826      1.00000
     87     -17.9806      1.00000
     88     -17.9793      1.00000
     89     -17.9772      1.00000
     90     -17.9712      1.00000
     91     -17.9710      1.00000
     92     -17.9649      1.00000
     93     -17.9641      1.00000
     94     -17.9640      1.00000
     95     -17.9638      1.00000
     96     -17.9634      1.00000
     97     -17.9633      1.00000
     98     -17.9632      1.00000
     99     -17.9594      1.00000
    100     -17.9502      1.00000
    101     -17.9500      1.00000
    102     -17.9495      1.00000
    103     -17.9464      1.00000
    104     -17.9457      1.00000
    105     -17.9455      1.00000
    106     -17.9427      1.00000
    107     -17.9384      1.00000
    108     -17.9381      1.00000
    109     -17.9358      1.00000
    110     -17.9356      1.00000
    111     -17.9341      1.00000
    112     -17.9337      1.00000
    113     -17.9290      1.00000
    114     -17.9251      1.00000
    115     -17.9174      1.00000
    116     -17.9152      1.00000
    117     -17.9148      1.00000
    118     -17.9087      1.00000
    119     -17.8982      1.00000
    120     -17.8977      1.00000
    121     -17.8907      1.00000
    122     -17.8905      1.00000
    123     -17.8878      1.00000
    124     -17.8875      1.00000
    125     -17.8871      1.00000
    126     -17.8845      1.00000
    127     -17.8811      1.00000
    128     -17.8777      1.00000
    129     -17.8767      1.00000
    130     -17.8706      1.00000
    131     -17.8675      1.00000
    132     -17.8644      1.00000
    133     -17.8641      1.00000
    134     -17.8635      1.00000
    135     -17.8623      1.00000
    136     -17.8620      1.00000
    137     -17.8570      1.00000
    138     -17.8534      1.00000
    139     -17.8530      1.00000
    140     -17.8472      1.00000
    141     -17.8442      1.00000
    142     -17.8442      1.00000
    143     -17.8384      1.00000
    144     -17.8144      1.00000
    145      -6.8612      1.00000
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    147      -6.8138      1.00000
    148      -6.8054      1.00000
    149      -6.8051      1.00000
    150      -6.8039      1.00000
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    155      -6.7631      1.00000
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    181      -5.6587      1.00000
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    185      -5.5844      1.00000
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    203      -5.4458      1.00000
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    206      -5.4273      1.00000
    207      -5.4236      1.00000
    208      -5.4223      1.00000
    209      -5.4217      1.00000
    210      -5.4199      1.00000
    211      -5.4183      1.00000
    212      -5.3963      1.00000
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    220      -5.3629      1.00000
    221      -5.3624      1.00000
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    896      12.3378      0.00000
 Fermi energy:         1.1572594826

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4670      1.00000
      2     -19.3181      1.00000
      3     -19.3173      1.00000
      4     -19.3007      1.00000
      5     -19.2882      1.00000
      6     -19.2187      1.00000
      7     -19.2186      1.00000
      8     -19.1761      1.00000
      9     -19.1753      1.00000
     10     -19.1640      1.00000
     11     -19.1629      1.00000
     12     -19.1616      1.00000
     13     -19.1615      1.00000
     14     -19.1400      1.00000
     15     -19.1398      1.00000
     16     -19.1361      1.00000
     17     -19.1359      1.00000
     18     -19.1050      1.00000
     19     -19.1049      1.00000
     20     -19.0744      1.00000
     21     -19.0742      1.00000
     22     -19.0712      1.00000
     23     -19.0711      1.00000
     24     -19.0369      1.00000
     25     -19.0366      1.00000
     26     -19.0309      1.00000
     27     -19.0306      1.00000
     28     -19.0172      1.00000
     29     -19.0035      1.00000
     30     -18.9866      1.00000
     31     -18.9859      1.00000
     32     -18.9819      1.00000
     33     -18.9792      1.00000
     34     -18.9711      1.00000
     35     -18.9701      1.00000
     36     -18.9349      1.00000
     37     -18.2383      1.00000
     38     -18.2345      1.00000
     39     -18.1938      1.00000
     40     -18.1888      1.00000
     41     -18.1826      1.00000
     42     -18.1795      1.00000
     43     -18.1130      1.00000
     44     -18.1009      1.00000
     45     -18.1005      1.00000
     46     -18.0954      1.00000
     47     -18.0951      1.00000
     48     -18.0834      1.00000
     49     -18.0830      1.00000
     50     -18.0758      1.00000
     51     -18.0755      1.00000
     52     -18.0678      1.00000
     53     -18.0672      1.00000
     54     -18.0650      1.00000
     55     -18.0646      1.00000
     56     -18.0417      1.00000
     57     -18.0322      1.00000
     58     -17.9931      1.00000
     59     -17.9898      1.00000
     60     -17.9846      1.00000
     61     -17.9845      1.00000
     62     -17.9797      1.00000
     63     -17.9793      1.00000
     64     -17.9672      1.00000
     65     -17.9671      1.00000
     66     -17.9454      1.00000
     67     -17.9451      1.00000
     68     -17.9086      1.00000
     69     -17.8963      1.00000
     70     -17.8849      1.00000
     71     -17.8838      1.00000
     72     -17.8748      1.00000
     73     -17.8066      1.00000
     74     -17.8063      1.00000
     75     -17.7482      1.00000
     76     -17.7480      1.00000
     77     -17.7437      1.00000
     78     -17.7433      1.00000
     79     -17.7277      1.00000
     80     -17.7256      1.00000
     81     -17.7239      1.00000
     82     -17.7159      1.00000
     83     -17.7124      1.00000
     84     -17.7007      1.00000
     85     -17.6999      1.00000
     86     -17.6987      1.00000
     87     -17.6985      1.00000
     88     -17.6968      1.00000
     89     -17.6948      1.00000
     90     -17.6867      1.00000
     91     -17.6866      1.00000
     92     -17.6643      1.00000
     93     -17.6642      1.00000
     94     -17.6634      1.00000
     95     -17.6634      1.00000
     96     -17.6537      1.00000
     97     -17.6535      1.00000
     98     -17.6508      1.00000
     99     -17.6486      1.00000
    100     -17.6483      1.00000
    101     -17.6481      1.00000
    102     -17.6476      1.00000
    103     -17.6420      1.00000
    104     -17.6372      1.00000
    105     -17.6333      1.00000
    106     -17.6332      1.00000
    107     -17.6331      1.00000
    108     -17.6329      1.00000
    109     -17.6274      1.00000
    110     -17.6255      1.00000
    111     -17.6250      1.00000
    112     -17.6184      1.00000
    113     -17.6063      1.00000
    114     -17.6033      1.00000
    115     -17.6009      1.00000
    116     -17.5999      1.00000
    117     -17.5945      1.00000
    118     -17.5896      1.00000
    119     -17.5796      1.00000
    120     -17.5793      1.00000
    121     -17.5791      1.00000
    122     -17.5775      1.00000
    123     -17.5746      1.00000
    124     -17.5745      1.00000
    125     -17.5718      1.00000
    126     -17.5711      1.00000
    127     -17.5708      1.00000
    128     -17.5699      1.00000
    129     -17.5647      1.00000
    130     -17.5616      1.00000
    131     -17.5596      1.00000
    132     -17.5504      1.00000
    133     -17.5478      1.00000
    134     -17.5475      1.00000
    135     -17.5444      1.00000
    136     -17.5393      1.00000
    137     -17.5390      1.00000
    138     -17.5293      1.00000
    139     -17.5288      1.00000
    140     -17.5218      1.00000
    141     -17.5193      1.00000
    142     -17.5193      1.00000
    143     -17.5102      1.00000
    144     -17.4803      1.00000
    145      -6.3251      1.00000
    146      -6.3138      1.00000
    147      -6.2793      1.00000
    148      -6.2099      1.00000
    149      -6.1980      1.00000
    150      -6.1978      1.00000
    151      -6.1974      1.00000
    152      -6.1514      1.00000
    153      -6.1497      1.00000
    154      -6.1495      1.00000
    155      -6.1478      1.00000
    156      -6.1423      1.00000
    157      -6.1391      1.00000
    158      -6.1026      1.00000
    159      -6.0933      1.00000
    160      -6.0897      1.00000
    161      -6.0885      1.00000
    162      -6.0881      1.00000
    163      -6.0864      1.00000
    164      -6.0863      1.00000
    165      -6.0764      1.00000
    166      -6.0733      1.00000
    167      -6.0455      1.00000
    168      -6.0453      1.00000
    169      -6.0425      1.00000
    170      -6.0422      1.00000
    171      -6.0216      1.00000
    172      -6.0212      1.00000
    173      -6.0169      1.00000
    174      -6.0168      1.00000
    175      -6.0094      1.00000
    176      -6.0072      1.00000
    177      -5.9505      1.00000
    178      -5.9504      1.00000
    179      -5.9419      1.00000
    180      -5.9418      1.00000
    181      -4.8498      1.00000
    182      -4.7951      1.00000
    183      -4.7928      1.00000
    184      -4.6911      1.00000
    185      -4.6910      1.00000
    186      -4.6880      1.00000
    187      -4.6851      1.00000
    188      -4.6799      1.00000
    189      -4.6774      1.00000
    190      -4.6648      1.00000
    191      -4.6645      1.00000
    192      -4.6589      1.00000
    193      -4.6586      1.00000
    194      -4.6520      1.00000
    195      -4.6512      1.00000
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    794      10.6271      0.00000
    795      10.6294      0.00000
    796      10.9752      0.00000
    797      10.9755      0.00000
    798      10.9797      0.00000
    799      10.9799      0.00000
    800      11.0198      0.00000
    801      11.0217      0.00000
    802      11.0308      0.00000
    803      11.0820      0.00000
    804      11.0857      0.00000
    805      11.0873      0.00000
    806      11.0907      0.00000
    807      11.1232      0.00000
    808      11.1235      0.00000
    809      11.1286      0.00000
    810      11.1288      0.00000
    811      11.1585      0.00000
    812      11.1593      0.00000
    813      11.1692      0.00000
    814      11.1697      0.00000
    815      11.1705      0.00000
    816      11.1773      0.00000
    817      11.2397      0.00000
    818      11.2451      0.00000
    819      11.2694      0.00000
    820      11.2715      0.00000
    821      11.2741      0.00000
    822      11.2770      0.00000
    823      11.3470      0.00000
    824      11.3472      0.00000
    825      11.3552      0.00000
    826      11.3553      0.00000
    827      11.3686      0.00000
    828      11.3688      0.00000
    829      11.4021      0.00000
    830      11.4039      0.00000
    831      11.4083      0.00000
    832      11.4107      0.00000
    833      11.4126      0.00000
    834      11.4174      0.00000
    835      11.4176      0.00000
    836      11.5407      0.00000
    837      11.5410      0.00000
    838      11.6163      0.00000
    839      11.6167      0.00000
    840      11.6190      0.00000
    841      11.6192      0.00000
    842      11.6244      0.00000
    843      11.6245      0.00000
    844      11.6320      0.00000
    845      11.6326      0.00000
    846      11.6360      0.00000
    847      11.6391      0.00000
    848      11.6403      0.00000
    849      11.6448      0.00000
    850      11.6500      0.00000
    851      11.7285      0.00000
    852      11.7314      0.00000
    853      11.7633      0.00000
    854      11.7635      0.00000
    855      11.7790      0.00000
    856      11.7796      0.00000
    857      11.7906      0.00000
    858      11.7908      0.00000
    859      11.8018      0.00000
    860      11.8021      0.00000
    861      11.8059      0.00000
    862      11.8062      0.00000
    863      11.8178      0.00000
    864      11.8179      0.00000
    865      11.8234      0.00000
    866      11.8298      0.00000
    867      11.8306      0.00000
    868      11.8328      0.00000
    869      11.8937      0.00000
    870      11.8974      0.00000
    871      11.9069      0.00000
    872      11.9727      0.00000
    873      11.9745      0.00000
    874      12.0746      0.00000
    875      12.0795      0.00000
    876      12.1067      0.00000
    877      12.1101      0.00000
    878      12.1696      0.00000
    879      12.2083      0.00000
    880      12.2084      0.00000
    881      12.2120      0.00000
    882      12.2123      0.00000
    883      12.2542      0.00000
    884      12.2596      0.00000
    885      12.3545      0.00000
    886      12.3546      0.00000
    887      12.4791      0.00000
    888      12.5306      0.00000
    889      12.5309      0.00000
    890      12.6196      0.00000
    891      12.6212      0.00000
    892      12.6267      0.00000
    893      12.6280      0.00000
    894      12.6332      0.00000
    895      12.6430      0.00000
    896      12.6446      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.644  -0.063  -0.095  -0.046  -0.140 -11.036  -0.061  -0.092
 -0.063 -10.924   0.065  -0.135  -0.014  -0.061 -11.307   0.063
 -0.095   0.065 -10.516   0.037   0.124  -0.092   0.063 -10.912
 -0.046  -0.135   0.037 -10.721   0.056  -0.045  -0.131   0.036
 -0.140  -0.014   0.124   0.056 -10.680  -0.135  -0.014   0.120
-11.036  -0.061  -0.092  -0.045  -0.135 -11.390  -0.058  -0.088
 -0.061 -11.307   0.063  -0.131  -0.014  -0.058 -11.651   0.061
 -0.092   0.063 -10.912   0.036   0.120  -0.088   0.061 -11.270
 -0.045  -0.131   0.036 -11.110   0.054  -0.043  -0.127   0.034
 -0.135  -0.014   0.120   0.054 -11.071  -0.131  -0.014   0.117
 -0.002   0.002   0.004   0.006   0.004  -0.003   0.002   0.004
 -0.003   0.004   0.008   0.012   0.007  -0.005   0.004   0.008
  0.026  -0.022   0.008   0.009   0.038   0.026  -0.022   0.008
  0.009   0.013   0.050  -0.005  -0.003   0.008   0.013   0.050
  0.036   0.009  -0.014  -0.029  -0.006   0.036   0.008  -0.015
  0.029  -0.030   0.011   0.012   0.049   0.030  -0.030   0.011
  0.012   0.016   0.063  -0.008  -0.005   0.012   0.016   0.063
  0.047   0.012  -0.015  -0.039  -0.011   0.047   0.012  -0.016
 pseudopotential strength for first ion, spin component:           2
 -7.687   0.047   0.246   0.113   0.085  -8.184   0.046   0.238
  0.047  -7.521  -0.053  -0.008   0.010   0.046  -8.023  -0.052
  0.246  -0.053  -7.843   0.005  -0.200   0.238  -0.052  -8.335
  0.113  -0.008   0.005  -7.568  -0.107   0.110  -0.007   0.005
  0.085   0.010  -0.200  -0.107  -7.638   0.083   0.010  -0.193
 -8.184   0.046   0.238   0.110   0.083  -8.639   0.045   0.230
  0.046  -8.023  -0.052  -0.007   0.010   0.045  -8.482  -0.050
  0.238  -0.052  -8.335   0.005  -0.193   0.230  -0.050  -8.785
  0.110  -0.007   0.005  -8.068  -0.103   0.107  -0.007   0.005
  0.083   0.010  -0.193  -0.103  -8.136   0.080   0.010  -0.186
  0.063  -0.016   0.005   0.015  -0.053   0.062  -0.016   0.005
  0.122  -0.031   0.009   0.030  -0.106   0.122  -0.031   0.009
 -0.008   0.029  -0.010  -0.008  -0.040  -0.006   0.027  -0.010
 -0.008  -0.009  -0.039   0.032   0.002  -0.007  -0.008  -0.035
 -0.031  -0.008   0.006   0.034   0.029  -0.028  -0.007   0.005
 -0.014   0.039  -0.014  -0.010  -0.054  -0.012   0.036  -0.013
 -0.010  -0.010  -0.052   0.040   0.003  -0.009  -0.009  -0.047
 -0.039  -0.010   0.011   0.044   0.036  -0.036  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.645  -0.072   2.280  -1.641   1.894  -9.083   0.186  -1.490   1.952  -1.328  -0.692   0.120  -0.689  -0.184  -1.011   0.105
 -0.072  10.807   0.193  -0.074  -2.291   0.185  -8.534  -0.355   0.130   2.324   0.077  -0.030   0.797  -0.360  -0.051  -0.115
  2.280   0.193   9.224  -1.919  -2.041  -1.487  -0.354  -8.238   1.660   1.332   0.076  -0.058  -0.044  -1.289  -0.072   0.015
 -1.641  -0.074  -1.919  10.121   0.524   1.952   0.127   1.658  -7.994  -0.750  -0.314   0.027   0.036   0.480   0.735  -0.008
  1.894  -2.291  -2.041   0.524  10.381  -1.329   2.322   1.338  -0.748  -8.684   0.659  -0.064  -1.057   0.191   0.198   0.163
 -9.083   0.185  -1.487   1.952  -1.329   8.774  -0.302   0.784  -2.266   0.857   0.735  -0.142   0.708   0.164   1.120  -0.105
  0.186  -8.534  -0.354   0.127   2.322  -0.302   7.577   0.514  -0.192  -2.381  -0.075   0.029  -0.833   0.388   0.057   0.130
 -1.490  -0.355  -8.238   1.658   1.338   0.784   0.514   8.434  -1.479  -0.691  -0.094   0.056   0.068   1.409  -0.022  -0.018
  1.952   0.130   1.660  -7.994  -0.748  -2.266  -0.192  -1.479   7.162   0.989   0.345  -0.046  -0.026  -0.510  -0.794   0.004
 -1.328   2.324   1.332  -0.750  -8.684   0.857  -2.381  -0.691   0.989   8.242  -0.754   0.100   1.116  -0.165  -0.278  -0.183
 -0.692   0.077   0.076  -0.314   0.659   0.735  -0.075  -0.094   0.345  -0.754   3.278  -0.612   0.108   0.037  -0.041  -0.021
  0.120  -0.030  -0.058   0.027  -0.064  -0.142   0.029   0.056  -0.046   0.100  -0.612   0.142  -0.024  -0.003   0.006   0.005
 -0.689   0.797  -0.044   0.036  -1.057   0.708  -0.833   0.068  -0.026   1.116   0.108  -0.024   0.615  -0.012   0.068  -0.102
 -0.184  -0.360  -1.289   0.480   0.191   0.164   0.388   1.409  -0.510  -0.165   0.037  -0.003  -0.012   0.506   0.050   0.001
 -1.011  -0.051  -0.072   0.735   0.198   1.120   0.057  -0.022  -0.794  -0.278  -0.041   0.006   0.068   0.050   0.438  -0.011
  0.105  -0.115   0.015  -0.008   0.163  -0.105   0.130  -0.018   0.004  -0.183  -0.021   0.005  -0.102   0.001  -0.011   0.020
  0.004   0.053   0.210  -0.052  -0.014  -0.006  -0.063  -0.244   0.067   0.013  -0.005   0.001   0.002  -0.086  -0.008  -0.000
  0.170  -0.006  -0.026  -0.115  -0.035  -0.198   0.002   0.030   0.134   0.055   0.012  -0.002  -0.011  -0.008  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.277   0.214   2.933  -0.275   2.415  -4.771  -0.139  -2.270   0.306  -1.926   0.016  -0.032  -0.294  -0.194  -0.190   0.032
  0.214   9.119  -0.254   0.060  -1.201  -0.142  -6.166   0.172  -0.029   1.017  -0.027  -0.009   0.283  -0.115  -0.082  -0.012
  2.933  -0.254   5.293  -1.783  -2.531  -2.272   0.164  -3.241   1.479   1.934  -0.072  -0.022  -0.017  -0.326  -0.198   0.007
 -0.275   0.060  -1.783   8.292  -0.009   0.312  -0.030   1.474  -5.513  -0.076  -0.059  -0.027   0.008   0.257   0.211  -0.007
  2.415  -1.201  -2.531  -0.009   7.570  -1.933   1.014   1.942  -0.071  -4.991   0.064   0.068  -0.376   0.160  -0.042   0.023
 -4.771  -0.142  -2.272   0.312  -1.933   2.986   0.098   1.789  -0.263   1.527  -0.027   0.026   0.209   0.147   0.112  -0.022
 -0.139  -6.166   0.164  -0.030   1.014   0.098   4.064  -0.126   0.011  -0.820   0.023   0.007  -0.201   0.078   0.059   0.009
 -2.270   0.172  -3.241   1.474   1.942   1.789  -0.126   1.787  -1.185  -1.524   0.055   0.014   0.008   0.210   0.173  -0.007
  0.306  -0.029   1.479  -5.513  -0.071  -0.263   0.011  -1.185   3.576   0.072   0.031   0.019  -0.009  -0.186  -0.143   0.005
 -1.926   1.017   1.934  -0.076  -4.991   1.527  -0.820  -1.524   0.072   3.165  -0.024  -0.051   0.263  -0.124   0.047  -0.018
  0.016  -0.027  -0.072  -0.059   0.064  -0.027   0.023   0.055   0.031  -0.024  -0.105   0.061  -0.011   0.002  -0.001   0.002
 -0.032  -0.009  -0.022  -0.027   0.068   0.026   0.007   0.014   0.019  -0.051   0.061  -0.013   0.002   0.003   0.000  -0.001
 -0.294   0.283  -0.017   0.008  -0.376   0.209  -0.201   0.008  -0.009   0.263  -0.011   0.002   0.045  -0.002   0.006  -0.003
 -0.194  -0.115  -0.326   0.257   0.160   0.147   0.078   0.210  -0.186  -0.124   0.002   0.003  -0.002   0.038   0.019  -0.001
 -0.190  -0.082  -0.198   0.211  -0.042   0.112   0.059   0.173  -0.143   0.047  -0.001   0.000   0.006   0.019   0.016  -0.000
  0.032  -0.012   0.007  -0.007   0.023  -0.022   0.009  -0.007   0.005  -0.018   0.002  -0.001  -0.003  -0.001  -0.000   0.000
  0.007   0.001   0.009  -0.001  -0.009  -0.006   0.000  -0.003   0.001   0.006   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.001  -0.002  -0.005   0.021   0.003   0.000  -0.000   0.003  -0.015   0.002  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.499   0.785   6.012   7.296
    2        0.501   0.789   6.014   7.304
    3        0.498   0.783   6.009   7.290
    4        0.501   0.789   6.014   7.304
    5        0.499   0.784   6.010   7.292
    6        0.500   0.787   6.013   7.300
    7        0.501   0.788   6.014   7.303
    8        0.501   0.788   6.014   7.303
    9        0.500   0.787   6.013   7.300
   10        0.501   0.789   6.015   7.304
   11        0.501   0.788   6.014   7.303
   12        0.500   0.787   6.013   7.300
   13        0.501   0.788   6.014   7.303
   14        0.499   0.784   6.010   7.293
   15        0.500   0.788   6.014   7.302
   16        0.499   0.784   6.011   7.294
   17        0.501   0.789   6.015   7.305
   18        0.498   0.783   6.009   7.291
   19        0.499   0.785   6.012   7.296
   20        0.501   0.789   6.014   7.304
   21        0.498   0.782   6.009   7.289
   22        0.501   0.789   6.014   7.303
   23        0.499   0.784   6.010   7.292
   24        0.500   0.787   6.013   7.300
   25        0.501   0.788   6.014   7.303
   26        0.501   0.788   6.014   7.303
   27        0.500   0.787   6.013   7.300
   28        0.501   0.789   6.015   7.304
   29        0.501   0.788   6.014   7.303
   30        0.500   0.787   6.014   7.301
   31        0.501   0.788   6.014   7.303
   32        0.499   0.784   6.010   7.293
   33        0.500   0.788   6.014   7.302
   34        0.499   0.785   6.011   7.295
   35        0.501   0.789   6.015   7.304
   36        0.498   0.783   6.009   7.291
   37        1.598   3.544   0.000   5.142
   38        1.599   3.539   0.000   5.138
   39        1.598   3.547   0.000   5.145
   40        1.599   3.540   0.000   5.139
   41        1.599   3.558   0.000   5.157
   42        1.599   3.557   0.000   5.156
   43        1.597   3.556   0.000   5.154
   44        1.598   3.560   0.000   5.157
   45        1.598   3.544   0.000   5.142
   46        1.599   3.537   0.000   5.136
   47        1.598   3.545   0.000   5.143
   48        1.599   3.540   0.000   5.139
   49        1.599   3.558   0.000   5.156
   50        1.599   3.555   0.000   5.153
   51        1.598   3.559   0.000   5.157
   52        1.597   3.558   0.000   5.156
   53        1.598   3.542   0.000   5.140
   54        1.599   3.539   0.000   5.138
   55        1.598   3.546   0.000   5.145
   56        1.599   3.537   0.000   5.136
   57        1.599   3.555   0.000   5.153
   58        1.599   3.555   0.000   5.154
   59        1.598   3.558   0.000   5.156
   60        1.598   3.561   0.000   5.159
   61        1.598   3.545   0.000   5.143
   62        1.599   3.541   0.000   5.139
   63        1.598   3.547   0.000   5.145
   64        1.599   3.540   0.000   5.138
   65        1.599   3.556   0.000   5.155
   66        1.599   3.557   0.000   5.156
   67        1.597   3.560   0.000   5.157
   68        1.598   3.561   0.000   5.158
   69        1.598   3.547   0.000   5.145
   70        1.599   3.539   0.000   5.138
   71        1.598   3.546   0.000   5.144
   72        1.599   3.540   0.000   5.139
   73        1.599   3.557   0.000   5.156
   74        1.599   3.554   0.000   5.153
   75        1.597   3.560   0.000   5.158
   76        1.597   3.560   0.000   5.157
   77        1.598   3.546   0.000   5.144
   78        1.599   3.540   0.000   5.138
   79        1.598   3.545   0.000   5.144
   80        1.599   3.540   0.000   5.138
   81        1.599   3.554   0.000   5.152
   82        1.599   3.556   0.000   5.155
   83        1.597   3.561   0.000   5.158
   84        1.597   3.561   0.000   5.158
   85        1.598   3.547   0.000   5.145
   86        1.599   3.540   0.000   5.139
   87        1.598   3.544   0.000   5.142
   88        1.599   3.540   0.000   5.138
   89        1.599   3.555   0.000   5.154
   90        1.599   3.557   0.000   5.156
   91        1.597   3.558   0.000   5.156
   92        1.598   3.558   0.000   5.156
   93        1.598   3.547   0.000   5.145
   94        1.599   3.538   0.000   5.137
   95        1.598   3.542   0.000   5.140
   96        1.599   3.539   0.000   5.138
   97        1.599   3.557   0.000   5.156
   98        1.599   3.555   0.000   5.153
   99        1.598   3.561   0.000   5.159
  100        1.597   3.556   0.000   5.154
  101        1.598   3.545   0.000   5.143
  102        1.599   3.540   0.000   5.139
  103        1.598   3.544   0.000   5.142
  104        1.599   3.537   0.000   5.136
  105        1.599   3.555   0.000   5.154
  106        1.599   3.558   0.000   5.157
  107        1.598   3.560   0.000   5.157
  108        1.598   3.559   0.000   5.157
  109        1.598   3.544   0.000   5.142
  110        1.599   3.539   0.000   5.138
  111        1.598   3.547   0.000   5.145
  112        1.599   3.540   0.000   5.139
  113        1.599   3.558   0.000   5.157
  114        1.599   3.557   0.000   5.156
  115        1.597   3.556   0.000   5.154
  116        1.598   3.560   0.000   5.157
  117        1.598   3.544   0.000   5.142
  118        1.599   3.537   0.000   5.136
  119        1.598   3.545   0.000   5.143
  120        1.599   3.540   0.000   5.139
  121        1.599   3.557   0.000   5.156
  122        1.599   3.555   0.000   5.154
  123        1.598   3.559   0.000   5.157
  124        1.597   3.558   0.000   5.156
  125        1.598   3.542   0.000   5.140
  126        1.599   3.539   0.000   5.138
  127        1.598   3.547   0.000   5.145
  128        1.599   3.537   0.000   5.136
  129        1.599   3.555   0.000   5.153
  130        1.599   3.555   0.000   5.154
  131        1.598   3.558   0.000   5.156
  132        1.598   3.561   0.000   5.159
  133        1.598   3.545   0.000   5.144
  134        1.599   3.540   0.000   5.139
  135        1.598   3.547   0.000   5.145
  136        1.599   3.540   0.000   5.138
  137        1.599   3.556   0.000   5.155
  138        1.599   3.557   0.000   5.155
  139        1.597   3.560   0.000   5.157
  140        1.598   3.561   0.000   5.158
  141        1.598   3.547   0.000   5.145
  142        1.599   3.540   0.000   5.138
  143        1.598   3.546   0.000   5.144
  144        1.599   3.540   0.000   5.139
  145        1.599   3.557   0.000   5.156
  146        1.599   3.554   0.000   5.152
  147        1.597   3.560   0.000   5.158
  148        1.597   3.560   0.000   5.157
  149        1.598   3.546   0.000   5.144
  150        1.599   3.540   0.000   5.138
  151        1.598   3.545   0.000   5.144
  152        1.599   3.540   0.000   5.138
  153        1.599   3.554   0.000   5.152
  154        1.599   3.556   0.000   5.155
  155        1.598   3.561   0.000   5.158
  156        1.597   3.561   0.000   5.158
  157        1.598   3.547   0.000   5.145
  158        1.599   3.540   0.000   5.139
  159        1.598   3.544   0.000   5.142
  160        1.599   3.540   0.000   5.138
  161        1.599   3.555   0.000   5.154
  162        1.599   3.557   0.000   5.156
  163        1.597   3.558   0.000   5.156
  164        1.598   3.558   0.000   5.156
  165        1.598   3.547   0.000   5.145
  166        1.599   3.538   0.000   5.136
  167        1.598   3.542   0.000   5.140
  168        1.599   3.539   0.000   5.138
  169        1.599   3.557   0.000   5.156
  170        1.599   3.555   0.000   5.154
  171        1.598   3.561   0.000   5.159
  172        1.597   3.556   0.000   5.154
  173        1.598   3.545   0.000   5.143
  174        1.599   3.540   0.000   5.139
  175        1.598   3.544   0.000   5.142
  176        1.599   3.537   0.000   5.136
  177        1.599   3.555   0.000   5.154
  178        1.599   3.558   0.000   5.157
  179        1.598   3.560   0.000   5.157
  180        1.598   3.560   0.000   5.157
  181        0.659   1.019   0.000   1.678
  182        0.659   1.021   0.000   1.680
  183        0.659   1.019   0.000   1.678
  184        0.658   1.017   0.000   1.675
  185        0.658   1.015   0.000   1.673
  186        0.659   1.021   0.000   1.680
  187        0.659   1.019   0.000   1.677
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.019   0.000   1.678
  193        0.659   1.022   0.000   1.681
  194        0.659   1.019   0.000   1.678
  195        0.659   1.021   0.000   1.680
  196        0.658   1.015   0.000   1.673
  197        0.658   1.017   0.000   1.675
  198        0.659   1.019   0.000   1.678
  199        0.659   1.020   0.000   1.678
  200        0.659   1.021   0.000   1.680
  201        0.659   1.019   0.000   1.678
  202        0.658   1.017   0.000   1.675
  203        0.658   1.015   0.000   1.673
  204        0.659   1.021   0.000   1.681
  205        0.659   1.019   0.000   1.677
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.019   0.000   1.678
  209        0.659   1.020   0.000   1.678
  210        0.659   1.019   0.000   1.678
  211        0.659   1.021   0.000   1.681
  212        0.659   1.019   0.000   1.678
  213        0.659   1.021   0.000   1.680
  214        0.658   1.015   0.000   1.673
  215        0.658   1.017   0.000   1.675
  216        0.659   1.020   0.000   1.678
--------------------------------------------------
tot        271.865 576.196 216.4571064.518



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.244   3.334
    2        0.020   0.070   3.241   3.330
    3        0.020   0.069   3.249   3.338
    4        0.020   0.070   3.241   3.330
    5        0.020   0.069   3.247   3.336
    6        0.020   0.070   3.244   3.334
    7        0.020   0.070   3.243   3.333
    8        0.020   0.070   3.244   3.334
    9        0.020   0.070   3.247   3.336
   10        0.020   0.070   3.243   3.332
   11        0.020   0.070   3.245   3.334
   12        0.020   0.070   3.247   3.336
   13        0.020   0.070   3.241   3.331
   14        0.020   0.069   3.247   3.336
   15        0.020   0.070   3.243   3.333
   16        0.020   0.069   3.246   3.335
   17        0.020   0.070   3.241   3.330
   18        0.020   0.069   3.248   3.338
   19        0.020   0.069   3.244   3.333
   20        0.020   0.070   3.241   3.330
   21        0.020   0.069   3.249   3.339
   22        0.020   0.070   3.241   3.330
   23        0.020   0.069   3.247   3.336
   24        0.020   0.070   3.244   3.334
   25        0.020   0.070   3.244   3.333
   26        0.020   0.070   3.244   3.334
   27        0.020   0.070   3.247   3.336
   28        0.020   0.070   3.243   3.332
   29        0.020   0.070   3.245   3.334
   30        0.020   0.070   3.247   3.336
   31        0.020   0.070   3.241   3.331
   32        0.020   0.069   3.247   3.336
   33        0.020   0.070   3.244   3.333
   34        0.020   0.069   3.245   3.334
   35        0.020   0.070   3.241   3.330
   36        0.020   0.069   3.248   3.338
   37        0.007   0.125   0.000   0.131
   38        0.006   0.113   0.000   0.119
   39        0.007   0.126   0.000   0.133
   40        0.006   0.112   0.000   0.118
   41        0.009   0.038   0.000   0.046
   42        0.009   0.039   0.000   0.047
   43        0.012   0.127   0.000   0.139
   44        0.012   0.129   0.000   0.140
   45        0.007   0.125   0.000   0.132
   46        0.006   0.112   0.000   0.119
   47        0.007   0.126   0.000   0.132
   48        0.006   0.112   0.000   0.118
   49        0.009   0.038   0.000   0.047
   50        0.009   0.037   0.000   0.046
   51        0.012   0.127   0.000   0.139
   52        0.012   0.128   0.000   0.140
   53        0.007   0.124   0.000   0.131
   54        0.006   0.113   0.000   0.119
   55        0.007   0.126   0.000   0.132
   56        0.006   0.112   0.000   0.118
   57        0.009   0.037   0.000   0.045
   58        0.009   0.037   0.000   0.046
   59        0.012   0.128   0.000   0.139
   60        0.012   0.128   0.000   0.140
   61        0.007   0.124   0.000   0.131
   62        0.006   0.113   0.000   0.119
   63        0.007   0.125   0.000   0.131
   64        0.006   0.113   0.000   0.119
   65        0.009   0.037   0.000   0.045
   66        0.009   0.037   0.000   0.045
   67        0.012   0.128   0.000   0.140
   68        0.012   0.128   0.000   0.140
   69        0.007   0.125   0.000   0.131
   70        0.006   0.113   0.000   0.119
   71        0.007   0.124   0.000   0.131
   72        0.006   0.113   0.000   0.119
   73        0.009   0.037   0.000   0.045
   74        0.009   0.036   0.000   0.044
   75        0.012   0.128   0.000   0.140
   76        0.012   0.128   0.000   0.140
   77        0.007   0.124   0.000   0.131
   78        0.006   0.113   0.000   0.119
   79        0.007   0.125   0.000   0.131
   80        0.006   0.113   0.000   0.119
   81        0.009   0.036   0.000   0.044
   82        0.009   0.037   0.000   0.045
   83        0.012   0.128   0.000   0.140
   84        0.012   0.128   0.000   0.140
   85        0.007   0.126   0.000   0.132
   86        0.006   0.112   0.000   0.118
   87        0.007   0.125   0.000   0.131
   88        0.006   0.113   0.000   0.119
   89        0.009   0.037   0.000   0.046
   90        0.009   0.038   0.000   0.047
   91        0.012   0.128   0.000   0.140
   92        0.012   0.128   0.000   0.139
   93        0.007   0.126   0.000   0.133
   94        0.006   0.112   0.000   0.119
   95        0.007   0.124   0.000   0.131
   96        0.006   0.112   0.000   0.119
   97        0.009   0.039   0.000   0.047
   98        0.009   0.037   0.000   0.045
   99        0.012   0.128   0.000   0.140
  100        0.012   0.127   0.000   0.139
  101        0.007   0.126   0.000   0.132
  102        0.006   0.112   0.000   0.118
  103        0.007   0.125   0.000   0.131
  104        0.006   0.112   0.000   0.119
  105        0.009   0.037   0.000   0.046
  106        0.009   0.038   0.000   0.046
  107        0.012   0.129   0.000   0.140
  108        0.012   0.127   0.000   0.139
  109        0.007   0.125   0.000   0.131
  110        0.006   0.113   0.000   0.119
  111        0.007   0.126   0.000   0.133
  112        0.006   0.112   0.000   0.119
  113        0.009   0.038   0.000   0.046
  114        0.009   0.039   0.000   0.047
  115        0.012   0.127   0.000   0.139
  116        0.012   0.129   0.000   0.140
  117        0.007   0.125   0.000   0.132
  118        0.006   0.112   0.000   0.118
  119        0.007   0.126   0.000   0.132
  120        0.006   0.112   0.000   0.118
  121        0.009   0.038   0.000   0.047
  122        0.009   0.037   0.000   0.046
  123        0.012   0.127   0.000   0.139
  124        0.012   0.128   0.000   0.140
  125        0.007   0.124   0.000   0.131
  126        0.006   0.113   0.000   0.119
  127        0.007   0.126   0.000   0.132
  128        0.006   0.112   0.000   0.118
  129        0.009   0.037   0.000   0.045
  130        0.009   0.037   0.000   0.046
  131        0.012   0.128   0.000   0.139
  132        0.012   0.128   0.000   0.140
  133        0.007   0.125   0.000   0.131
  134        0.006   0.113   0.000   0.119
  135        0.007   0.125   0.000   0.132
  136        0.006   0.113   0.000   0.119
  137        0.009   0.037   0.000   0.045
  138        0.009   0.037   0.000   0.045
  139        0.012   0.128   0.000   0.140
  140        0.012   0.128   0.000   0.140
  141        0.007   0.125   0.000   0.131
  142        0.006   0.113   0.000   0.119
  143        0.007   0.124   0.000   0.131
  144        0.006   0.113   0.000   0.119
  145        0.009   0.037   0.000   0.046
  146        0.009   0.036   0.000   0.044
  147        0.012   0.128   0.000   0.140
  148        0.012   0.128   0.000   0.140
  149        0.007   0.124   0.000   0.131
  150        0.006   0.113   0.000   0.119
  151        0.007   0.125   0.000   0.131
  152        0.006   0.113   0.000   0.119
  153        0.009   0.036   0.000   0.044
  154        0.009   0.037   0.000   0.045
  155        0.012   0.128   0.000   0.140
  156        0.012   0.128   0.000   0.140
  157        0.007   0.126   0.000   0.132
  158        0.006   0.112   0.000   0.118
  159        0.007   0.125   0.000   0.131
  160        0.006   0.113   0.000   0.119
  161        0.009   0.037   0.000   0.046
  162        0.009   0.038   0.000   0.047
  163        0.012   0.128   0.000   0.140
  164        0.012   0.128   0.000   0.139
  165        0.007   0.126   0.000   0.133
  166        0.006   0.112   0.000   0.119
  167        0.007   0.124   0.000   0.131
  168        0.006   0.112   0.000   0.119
  169        0.009   0.039   0.000   0.047
  170        0.009   0.037   0.000   0.045
  171        0.012   0.128   0.000   0.140
  172        0.012   0.127   0.000   0.139
  173        0.007   0.126   0.000   0.132
  174        0.006   0.112   0.000   0.118
  175        0.007   0.125   0.000   0.131
  176        0.006   0.112   0.000   0.119
  177        0.009   0.037   0.000   0.046
  178        0.009   0.038   0.000   0.046
  179        0.012   0.129   0.000   0.140
  180        0.012   0.127   0.000   0.139
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.025   0.000   0.036
  188        0.011   0.025   0.000   0.036
  189        0.011   0.025   0.000   0.036
  190        0.011   0.025   0.000   0.036
  191        0.011   0.025   0.000   0.036
  192        0.011   0.025   0.000   0.036
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.025   0.000   0.036
  206        0.011   0.025   0.000   0.036
  207        0.011   0.025   0.000   0.036
  208        0.011   0.025   0.000   0.036
  209        0.011   0.025   0.000   0.036
  210        0.011   0.025   0.000   0.036
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.289  17.909 116.801 136.999

    CHARGE:  cpu time      0.1139: real time      0.1139
    FORLOC:  cpu time      0.0234: real time      0.0234
    FORNL :  cpu time      1.0174: real time      1.0179
    STRESS:  cpu time      7.3184: real time      7.3241
    FORCOR:  cpu time      1.1305: real time      1.1311
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3261.82398  3261.82398  3261.82398
  Ewald  -23205.93546-17473.59712-19541.82398    -0.37553     0.03870  1062.91933
  Hartree  8204.49378 10756.83438 10024.26765    -0.12946     0.03594   548.96361
  E(xc)   -6626.12698 -6632.82241 -6630.59373     0.00109     0.00056     4.53644
  Local   -4002.01323-12185.94984 -9412.51331     0.47906    -0.08077 -1685.81347
  n-local -2849.99195 -2783.18741 -2801.54279    -0.01497     0.00181   -10.47815
  augment  2450.40988  2414.36320  2423.92690     0.00438     0.00115     4.41940
  Kinetic 22770.46373 22632.72181 22675.50306     0.00903     0.01019    79.26136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.12375    -9.81339    -0.95222    -0.02640     0.00759     3.80853
  in kB       1.86667    -5.86422    -0.56902    -0.01577     0.00454     2.27588
  external pressure =       -1.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2681.14
      direct lattice vectors                 reciprocal lattice vectors
    11.424290872  0.000022216  0.357741089     0.087610150 -0.000000161 -0.002470589
     0.000028978 16.059433277 -0.000017827    -0.000000123  0.062268698  0.000000066
     0.412467348 -0.000014591 14.626601887    -0.002142791  0.000000080  0.068429006

  length of vectors
    11.429890665 16.059433277 14.632416481     0.087644978  0.062268698  0.068462548


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.234E+02 0.308E+02 0.159E+02   0.214E+02 -.304E+02 -.155E+02   0.201E+01 -.505E+00 -.366E+00   -.460E-02 -.554E-02 0.735E-02
   -.252E+02 -.301E+02 0.158E+02   0.232E+02 0.297E+02 -.154E+02   0.208E+01 0.520E+00 -.420E+00   -.718E-02 0.573E-02 0.537E-02
   -.247E+02 0.308E+02 0.149E+02   0.227E+02 -.305E+02 -.145E+02   0.203E+01 -.507E+00 -.347E+00   -.579E-02 -.249E-02 0.350E-02
   -.253E+02 -.295E+02 0.167E+02   0.233E+02 0.291E+02 -.163E+02   0.207E+01 0.516E+00 -.422E+00   -.483E-02 0.679E-02 0.532E-02
   -.236E+02 0.305E+02 0.150E+02   0.216E+02 -.301E+02 -.146E+02   0.203E+01 -.493E+00 -.361E+00   -.840E-02 -.366E-02 0.401E-02
   -.263E+02 -.299E+02 0.150E+02   0.244E+02 0.295E+02 -.147E+02   0.207E+01 0.510E+00 -.384E+00   -.625E-02 0.291E-02 0.626E-02
   -.235E+02 0.329E+02 0.162E+02   0.216E+02 -.326E+02 -.159E+02   0.200E+01 -.497E+00 -.388E+00   -.778E-02 -.360E-02 0.364E-02
   -.237E+02 -.328E+02 0.154E+02   0.218E+02 0.325E+02 -.151E+02   0.199E+01 0.496E+00 -.366E+00   -.670E-02 0.166E-02 0.242E-02
   -.240E+02 0.324E+02 0.156E+02   0.222E+02 -.320E+02 -.153E+02   0.199E+01 -.492E+00 -.362E+00   -.747E-02 -.442E-02 0.640E-02
   -.236E+02 -.329E+02 0.163E+02   0.217E+02 0.326E+02 -.160E+02   0.200E+01 0.499E+00 -.391E+00   -.772E-02 0.350E-02 0.417E-02
   -.237E+02 0.328E+02 0.154E+02   0.218E+02 -.324E+02 -.151E+02   0.199E+01 -.494E+00 -.366E+00   -.663E-02 -.174E-02 0.314E-02
   -.240E+02 -.323E+02 0.156E+02   0.222E+02 0.319E+02 -.153E+02   0.199E+01 0.490E+00 -.361E+00   -.767E-02 0.430E-02 0.652E-02
   -.254E+02 0.294E+02 0.168E+02   0.234E+02 -.290E+02 -.164E+02   0.207E+01 -.516E+00 -.422E+00   -.469E-02 -.643E-02 0.462E-02
   -.235E+02 -.305E+02 0.151E+02   0.215E+02 0.301E+02 -.147E+02   0.202E+01 0.489E+00 -.359E+00   -.857E-02 0.368E-02 0.373E-02
   -.263E+02 0.299E+02 0.150E+02   0.244E+02 -.295E+02 -.147E+02   0.207E+01 -.507E+00 -.383E+00   -.633E-02 -.278E-02 0.646E-02
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 -----------------------------------------------------------------------------------------------
   -.779E+02 -.479E-01 0.108E+03   -.221E-11 0.419E-12 -.369E-12   0.788E+02 0.524E-01 -.112E+03   -.262E+00 0.718E-03 0.126E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57154      3.56638      2.20842        -0.129918     -0.101537     -0.010786
      4.49724      1.78825      4.72898        -0.066811      0.100556      0.035009
      1.70345      3.56481      7.08291        -0.010872     -0.106675      0.016775
      4.63447      1.78856      9.60810        -0.094708      0.088690     -0.023807
      1.84430      3.56552     11.95503        -0.040826     -0.077109      0.065782
      4.76787      1.78849     14.48425         0.025711      0.113828     -0.016999
      1.57381      8.92094      2.20594        -0.058233     -0.105265     -0.005783
      4.49723      7.13784      4.73439        -0.027116      0.113143      0.003290
      1.70879      8.92021      7.08401         0.008907     -0.080111     -0.034050
      4.63646      7.13843      9.60876        -0.066143      0.110928     -0.003688
      1.84733      8.92150     11.95826        -0.026525     -0.110022      0.002532
      4.77102      7.13922     14.48681         0.014608      0.077994     -0.033987
      1.57217     14.27098      2.20562        -0.093530     -0.086994     -0.028897
      4.49392     12.49392      4.73140        -0.040452      0.070760      0.060174
      1.70546     14.27097      7.08151         0.028449     -0.112903     -0.015697
      4.63371     12.49295      9.61111        -0.125959      0.101851     -0.007583
      1.84738     14.27141     11.95282        -0.063368     -0.100948      0.036870
      4.76572     12.49444     14.48531        -0.012927      0.110708      0.021346
      7.28357      3.56639      2.38727        -0.126859     -0.099906     -0.010818
     10.20939      1.78827      4.90780        -0.063846      0.095683      0.035629
      7.41560      3.56487      7.26178        -0.010034     -0.108411      0.018985
     10.34656      1.78860      9.78699        -0.092600      0.089109     -0.024766
      7.55643      3.56552     12.13389        -0.038855     -0.075927      0.064803
     10.47987      1.78847     14.66316         0.030627      0.114617     -0.017328
      7.28584      8.92094      2.38481        -0.055562     -0.106996     -0.007754
     10.20922      7.13787      4.91338        -0.021299      0.111709     -0.000380
      7.42079      8.92014      7.26297         0.013933     -0.075262     -0.036792
     10.34841      7.13841      9.78764        -0.058271      0.112062     -0.002980
      7.55927      8.92164     12.13709        -0.019678     -0.113370      0.003729
     10.48308      7.13924     14.66573         0.016677      0.078503     -0.036217
      7.28420     14.27097      2.38449        -0.089460     -0.086539     -0.027006
     10.20605     12.49391      4.91027        -0.040839      0.071652      0.060102
      7.41754     14.27103      7.26031         0.029703     -0.113504     -0.013066
     10.34587     12.49302      9.79002        -0.124941      0.099060     -0.009006
      7.55963     14.27141     12.13169        -0.065662     -0.100852      0.036574
     10.47777     12.49440     14.66421        -0.009050      0.109918      0.021277
      1.44981      3.74261      3.98025         0.008534     -0.008874      0.023436
      1.58184      1.82425      1.80620        -0.041908      0.142719      0.046385
      4.22654      1.61829      1.62777         0.082704      0.016018      0.044193
      4.51347      3.52879      4.32942        -0.033840     -0.082873      0.017112
     11.39435      0.56205      4.52031         0.102177     -0.091547     -0.047297
      2.75788      4.78756      1.81031         0.097297      0.112244     -0.022432
      0.11357      4.21753      1.37772         0.086628     -0.073713     -0.036085
      3.04183      1.13922      3.90209         0.019792      0.046300      0.016186
      1.58280      3.73815      8.85649         0.018085     -0.009125      0.006615
      1.71683      1.82069      6.67811         0.020161      0.160570      0.073146
      4.36736      1.61621      6.49966         0.012383      0.001453      0.067603
      4.64794      3.52873      9.20790        -0.034824     -0.082968      0.025910
     11.53006      0.56203      9.39475         0.100774     -0.106520     -0.034177
      2.89510      4.78675      6.68668         0.041261      0.090730      0.004507
      0.25050      4.21559      6.25098         0.049890     -0.055702      0.037666
      3.17766      1.14098      8.77825         0.047810      0.054693     -0.031512
      1.72648      3.74183     13.72941        -0.050789      0.004181      0.015498
      1.85868      1.82246     11.55506        -0.052735      0.158808      0.036968
      4.50425      1.61599     11.37740         0.072820      0.017128      0.049389
      4.78506      3.53060     14.07952         0.031869     -0.096891      0.059169
     11.67060      0.56442     14.27015         0.053290     -0.108200      0.005154
      3.03511      4.78698     11.56013         0.050360      0.113802     -0.006602
      0.38724      4.21734     11.12902         0.059876     -0.058034      0.004356
      3.31785      1.14123     13.65155        -0.003755      0.034652      0.028738
      1.45184      9.10216      3.97458         0.032555     -0.055612      0.074413
      1.59531      7.18061      1.80481        -0.059187      0.098071      0.030270
      4.23697      6.95877      1.62882         0.078649      0.061202      0.057615
      4.51920      8.87813      4.33099        -0.023168     -0.082692      0.043285
     11.40234      5.91918      4.52014         0.066159     -0.090740     -0.033133
      2.76308     10.14192      1.81206         0.084609      0.097237     -0.034509
      0.12056      9.57747      1.37701         0.032521     -0.059146      0.019979
      3.04702      6.48183      3.90327         0.016388      0.042562      0.032804
      1.58717      9.10086      8.85265         0.077566     -0.064249      0.055959
      1.72960      7.17943      6.67937        -0.031634      0.106294      0.050402
      4.37431      6.95729      6.50341         0.047116      0.061081      0.069356
      4.65740      8.87861      9.20767        -0.056652     -0.093895      0.029578
     11.53749      5.91746      9.39417         0.088648     -0.099341     -0.038301
      2.90398     10.13871      6.68708         0.040323      0.115403      0.005528
      0.26008      9.57803      6.25109         0.018420     -0.053447      0.029162
      3.18295      6.48220      8.78016         0.030680      0.058265      0.011994
      1.72439      9.10225     13.72726         0.049714     -0.060781      0.066188
      1.86938      7.18124     11.55505        -0.027103      0.084469      0.043014
      4.51392      6.95765     11.37727         0.033447      0.054727      0.077843
      4.79215      8.87990     14.08219        -0.038706     -0.107719      0.045706
     11.67858      5.92083     14.26889         0.039469     -0.116735      0.006838
      3.04036     10.14013     11.56479         0.065816      0.091719     -0.030651
      0.39710      9.57769     11.12716         0.016765     -0.043158      0.030690
      3.32254      6.48128     13.65388         0.016394      0.053751      0.031406
      1.44161     14.44351      3.97486         0.082416     -0.019632      0.045978
      1.58584     12.53073      1.80506        -0.032485      0.086101      0.028693
      4.23287     12.32071      1.63229         0.017107      0.010245      0.007064
      4.50876     14.23658      4.33132        -0.056795     -0.151895      0.037075
     11.39705     11.27277      4.51499         0.050794     -0.118650     -0.003611
      2.75584     15.49762      1.81315         0.095684      0.101156     -0.034478
      0.11516     14.91861      1.37562         0.053124     -0.056583     -0.026949
      3.03708     11.84183      3.90507         0.059816      0.058519      0.003562
      1.57688     14.44128      8.85137         0.081559     -0.013843      0.052549
      1.72298     12.52923      6.67700         0.026554      0.090870      0.056184
      4.37612     12.31731      6.50539        -0.047480     -0.002507      0.020394
      4.64418     14.23557      9.20903        -0.034265     -0.148731      0.051326
     11.53274     11.27195      9.39140         0.089675     -0.110984     -0.017466
      2.89592     15.49478      6.68854         0.060543      0.115904      0.003098
      0.25574     14.91813      6.24891        -0.010336     -0.032473      0.029695
      3.17551     11.84160      8.78038         0.092569      0.075747     -0.033714
      1.71769     14.44341     13.72335         0.011612     -0.001678      0.071704
      1.86387     12.53101     11.55323        -0.035649      0.078834      0.017110
      4.51243     12.31640     11.38337         0.005809      0.009023      0.014170
      4.77938     14.23851     14.08103         0.019044     -0.159135      0.073207
     11.66935     11.27269     14.26794         0.043972     -0.088137      0.001019
      3.03256     15.49726     11.56530         0.103362      0.090983     -0.049676
      0.39203     14.92059     11.12622         0.019041     -0.044764      0.011476
      3.31276     11.84367     13.65367         0.046722      0.054309      0.037112
      7.16196      3.74261      4.15907         0.008826     -0.008848      0.024751
      7.29400      1.82430      1.98512        -0.041363      0.140385      0.046089
      9.93862      1.61828      1.80661         0.083572      0.016131      0.045080
     10.22565      3.52859      4.50829        -0.033293     -0.077491      0.016636
      5.68222      0.56212      4.34146         0.102772     -0.092843     -0.047883
      8.46995      4.78759      1.98920         0.097138      0.111822     -0.021825
      5.82575      4.21748      1.55651         0.085078     -0.073292     -0.035341
      8.75404      1.13928      4.08095         0.018243      0.045273      0.015239
      7.29481      3.73819      9.03549         0.018751     -0.008972      0.003041
      7.42897      1.82061      6.85699         0.020771      0.163771      0.073909
     10.07955      1.61615      6.67845         0.012175      0.001643      0.068700
     10.36007      3.52884      9.38671        -0.033190     -0.085215      0.026754
      5.81783      0.56207      9.21583         0.103263     -0.109449     -0.034228
      8.60734      4.78688      6.86560         0.039533      0.085564      0.003621
      5.96261      4.21565      6.42982         0.051405     -0.056675      0.042314
      8.88983      1.14093      8.95710         0.047707      0.054875     -0.030911
      7.43857      3.74186     13.90826        -0.048506      0.003180      0.014839
      7.57094      1.82245     11.73391        -0.056247      0.160289      0.036429
     10.21617      1.61607     11.55623         0.076182      0.017534      0.048895
     10.49714      3.53065     14.25848         0.032448     -0.097377      0.059232
      5.95843      0.56441     14.09128         0.055191     -0.109291      0.005346
      8.74728      4.78699     11.73890         0.049605      0.113689     -0.004833
      6.09943      4.21737     11.30791         0.058109     -0.057044      0.002342
      9.03005      1.14138     13.83035        -0.006246      0.033310      0.030943
      7.16388      9.10223      4.15343         0.034805     -0.056873      0.073629
      7.30744      7.18041      1.98369        -0.060060      0.102988      0.031008
      9.94902      6.95873      1.80756         0.081274      0.062595      0.059947
     10.23143      8.87809      4.50991        -0.023417     -0.082141      0.043079
      5.69012      5.91917      4.34144         0.069545     -0.093870     -0.034495
      8.47528     10.14190      1.99092         0.082863      0.097506     -0.033802
      5.83270      9.57747      1.55579         0.032180     -0.059154      0.023273
      8.75928      6.48182      4.08210         0.014106      0.042182      0.034501
      7.29926      9.10093      9.03145         0.077775     -0.065115      0.058480
      7.44189      7.17947      6.85829        -0.034372      0.105693      0.049202
     10.08630      6.95731      6.68217         0.051061      0.062111      0.071842
     10.36953      8.87872      9.38651        -0.054903     -0.095189      0.030697
      5.82528      5.91750      9.21529         0.091013     -0.100953     -0.039414
      8.61624     10.13858      6.86581         0.037294      0.118695      0.009371
      5.97225      9.57799      6.42996         0.016496     -0.052546      0.025818
      8.89525      6.48223      8.95891         0.027459      0.057364      0.013468
      7.43644      9.10230     13.90611         0.050011     -0.060972      0.065662
      7.58153      7.18117     11.73387        -0.025489      0.087851      0.044505
     10.22611      6.95759     11.55617         0.034216      0.055459      0.077699
     10.50434      8.87990     14.26105        -0.038004     -0.107120      0.046078
      5.96649      5.92080     14.08998         0.039300     -0.116973      0.007003
      8.75254     10.14029     11.74367         0.063232      0.088172     -0.030207
      6.10934      9.57777     11.30589         0.013527     -0.043106      0.033717
      9.03471      6.48129     13.83277         0.015146      0.053277      0.032345
      7.15382     14.44346      4.15368         0.076868     -0.016846      0.049561
      7.29802     12.53082      1.98397        -0.033274      0.084348      0.027566
      9.94501     12.32071      1.81112         0.017873      0.010513      0.007892
     10.22099     14.23669      4.51009        -0.059289     -0.156627      0.037226
      5.68484     11.27284      4.33607         0.051902     -0.122268     -0.002735
      8.46801     15.49750      1.99201         0.095456      0.103730     -0.033670
      5.82743     14.91853      1.55447         0.049542     -0.055033     -0.025857
      8.74916     11.84175      4.08390         0.061362      0.059898      0.004861
      7.28905     14.44130      9.03030         0.082297     -0.014351      0.050225
      7.43510     12.52925      6.85586         0.027728      0.090001      0.057022
     10.08831     12.31728      6.68433        -0.048159     -0.002103      0.019015
     10.35653     14.23537      9.38801        -0.038976     -0.144764      0.048418
      5.82069     11.27175      9.21261         0.086678     -0.105150     -0.018761
      8.60801     15.49484      6.86747         0.060848      0.113600      0.002007
      5.96788     14.91814      6.42774        -0.011069     -0.031981      0.030886
      8.88783     11.84170      8.95935         0.088517      0.074141     -0.037157
      7.42979     14.44344     13.90224         0.012471     -0.001721      0.071206
      7.57597     12.53104     11.73204        -0.033321      0.078506      0.018683
     10.22453     12.31641     11.56202         0.006321      0.009482      0.019375
     10.49147     14.23845     14.25997         0.018953     -0.158424      0.072058
      5.95712     11.27267     14.08911         0.045357     -0.088601      0.000151
      8.74471     15.49734     11.74413         0.103720      0.089073     -0.049347
      6.10418     14.92062     11.30515         0.019676     -0.044830      0.009592
      9.02497     11.84364     13.83246         0.045658      0.054876      0.040587
     11.52725      4.37929      5.01334        -0.033437     -0.094031     -0.079665
      2.88734      0.97708      2.30735        -0.100214      0.063474     -0.063984
     11.66304      4.37862      9.89027        -0.040331     -0.102545     -0.045662
      3.02581      0.97658      7.18199        -0.096481      0.065662     -0.092476
     11.80264      4.37901     14.76379        -0.034259     -0.083991     -0.054143
      3.16391      0.97679     12.05765        -0.087388      0.078571     -0.093577
     11.53111      9.73376      5.01442        -0.083231     -0.035293     -0.133313
      2.89402      6.32512      2.30884        -0.095135      0.058653     -0.084923
     11.66838      9.73436      9.89042        -0.095786     -0.056761     -0.086577
      3.02967      6.32584      7.18506        -0.087741      0.019198     -0.103800
     11.80401      9.73387     14.76644        -0.083642     -0.025386     -0.103516
      3.16905      6.32585     12.05959        -0.079434      0.034853     -0.136568
     11.52585     15.08249      5.01286        -0.090366     -0.068011     -0.096041
      2.88870     11.68069      2.30857        -0.040186      0.101103     -0.047733
     11.66222     15.08260      9.88912        -0.107245     -0.065768     -0.065091
      3.02802     11.68036      7.18207        -0.032288      0.083802     -0.047763
     11.80039     15.08274     14.76376        -0.096625     -0.064929     -0.095059
      3.16510     11.67994     12.05829        -0.027149      0.096845     -0.081007
      5.81518      4.37918      4.83456        -0.035399     -0.090596     -0.084051
      8.59950      0.97702      2.48622        -0.101743      0.062726     -0.064018
      5.95074      4.37871      9.71138        -0.037070     -0.105949     -0.042260
      8.73802      0.97659      7.36087        -0.097433      0.067362     -0.093196
      6.09053      4.37896     14.58487        -0.035618     -0.082076     -0.054780
      8.87600      0.97677     12.23659        -0.086518      0.078917     -0.096599
      5.81894      9.73371      4.83546        -0.085274     -0.031752     -0.129925
      8.60625      6.32518      2.48778        -0.098742      0.054583     -0.087990
      5.95613      9.73427      9.71157        -0.092857     -0.055876     -0.089631
      8.74186      6.32584      7.36392        -0.088928      0.020021     -0.103972
      6.09178      9.73387     14.58760        -0.083094     -0.025397     -0.106319
      8.88131      6.32586     12.23853        -0.084031      0.033310     -0.138934
      5.81360     15.08260      4.83404        -0.086600     -0.073332     -0.100905
      8.60085     11.68077      2.48741        -0.040787      0.097250     -0.047252
      5.95016     15.08260      9.71024        -0.112972     -0.066520     -0.064086
      8.74016     11.68040      7.36102        -0.032294      0.078622     -0.049936
      6.08826     15.08276     14.58499        -0.096591     -0.066164     -0.099394
      8.87732     11.68003     12.23724        -0.030545      0.095875     -0.087578
 -----------------------------------------------------------------------------------
    total drift:                                0.611093      0.005194     -4.223158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.87456981 eV

  energy  without entropy=    -2067.87456980  energy(sigma->0) =    -2067.87456981

 d Force = 0.4188819E-01[ 0.143E-01, 0.695E-01]  d Energy = 0.2827658E-01 0.136E-01
 d Force =-0.3615345E+02[-0.360E+02,-0.363E+02]  d Ewald  =-0.6292488E+02 0.268E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8692: real time      2.8707


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0448: real time      0.1144
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23622.38 KBytes
  max/ min on nodes  :       5905.97       5905.28

    ORTHCH:  cpu time      0.8435: real time      0.8449
     LOOP+:  cpu time    132.7545: real time    133.0411


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1087: real time      1.1092
    SETDIJ:  cpu time      1.8000: real time      1.8009
     EDDAV:  cpu time     12.0073: real time     12.0142
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3520: real time      0.3520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.2718: real time     15.2801

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.5582130E-02  (-0.1694391E+01)
 number of electron    1296.0000085 magnetization     144.0000012
 augmentation part      230.4609191 magnetization     101.4765000

 Broyden mixing:
  rms(total) = 0.17653E+00    rms(broyden)= 0.17618E+00
  rms(prec ) = 0.17943E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -28997.07963037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.09185887
  PAW double counting   =    189622.93616998  -190497.50742875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.87827684
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.86892886 eV

  energy without entropy =    -2067.86892886  energy(sigma->0) =    -2067.86892886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1223: real time      1.1376
    SETDIJ:  cpu time      1.7493: real time      1.7501
    EDDIAG:  cpu time      2.3620: real time      2.3640
  RMM-DIIS:  cpu time      8.4664: real time      8.4740
    ORTHCH:  cpu time      0.6677: real time      0.6677
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3435: real time      0.3441
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     14.7133: real time     14.7398

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.4035434E-01  (-0.3675160E-01)
 number of electron    1296.0000085 magnetization     144.0000013
 augmentation part      230.5523171 magnetization     101.4655977

 Broyden mixing:
  rms(total) = 0.12060E+00    rms(broyden)= 0.12056E+00
  rms(prec ) = 0.12284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.5916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29003.53518555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.58977578
  PAW double counting   =    189760.29214042  -190634.57579186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7938.24860025
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.90928321 eV

  energy without entropy =    -2067.90928321  energy(sigma->0) =    -2067.90928321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1744: real time      1.1907
    SETDIJ:  cpu time      1.7541: real time      1.7549
    EDDIAG:  cpu time      2.3629: real time      2.3645
  RMM-DIIS:  cpu time      8.6164: real time      8.6248
    ORTHCH:  cpu time      0.6502: real time      0.6502
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3534: real time      0.3564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9139: real time     14.9441

 eigenvalue-minimisations  :  3684
 total energy-change (2. order) :-0.1322542E-01  (-0.7701599E-02)
 number of electron    1296.0000085 magnetization     144.0000013
 augmentation part      230.4154793 magnetization     101.4796640

 Broyden mixing:
  rms(total) = 0.88414E-01    rms(broyden)= 0.88389E-01
  rms(prec ) = 0.90163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5793
  0.7679  0.3906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29006.01801836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.52286961
  PAW double counting   =    189793.21722516  -190667.93635027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7935.27661301
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92250863 eV

  energy without entropy =    -2067.92250863  energy(sigma->0) =    -2067.92250863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1209: real time      1.1372
    SETDIJ:  cpu time      1.7504: real time      1.7511
    EDDIAG:  cpu time      2.3714: real time      2.3734
  RMM-DIIS:  cpu time      8.9227: real time      8.9301
    ORTHCH:  cpu time      0.6660: real time      0.6668
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3499: real time      0.3499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1836: real time     15.2110

 eigenvalue-minimisations  :  3844
 total energy-change (2. order) :-0.5997889E-03  (-0.1405691E-02)
 number of electron    1296.0000085 magnetization     144.0000014
 augmentation part      230.4885165 magnetization     101.4602309

 Broyden mixing:
  rms(total) = 0.46265E-01    rms(broyden)= 0.46244E-01
  rms(prec ) = 0.47705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  1.0087  0.6841  0.3413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29006.60357981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.68459660
  PAW double counting   =    189803.53486497  -190678.01081239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7935.09655604
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92310842 eV

  energy without entropy =    -2067.92310842  energy(sigma->0) =    -2067.92310842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1210: real time      1.1375
    SETDIJ:  cpu time      1.7544: real time      1.7552
    EDDIAG:  cpu time      2.3631: real time      2.3652
  RMM-DIIS:  cpu time      8.6489: real time      8.6568
    ORTHCH:  cpu time      0.6723: real time      0.6732
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3600: real time      0.3600
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9222: real time     14.9504

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.2051705E-03  (-0.4057591E-03)
 number of electron    1296.0000085 magnetization     144.0000015
 augmentation part      230.4411850 magnetization     101.4645400

 Broyden mixing:
  rms(total) = 0.32688E-01    rms(broyden)= 0.32668E-01
  rms(prec ) = 0.33423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8289
  1.5015  0.8975  0.5993  0.3174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29007.12874397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.59719301
  PAW double counting   =    189804.97602869  -190679.57007615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7934.36609342
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92331359 eV

  energy without entropy =    -2067.92331359  energy(sigma->0) =    -2067.92331359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1248: real time      1.1395
    SETDIJ:  cpu time      1.7554: real time      1.7563
    EDDIAG:  cpu time      2.3825: real time      2.3841
  RMM-DIIS:  cpu time      8.5478: real time      8.5559
    ORTHCH:  cpu time      0.6711: real time      0.6711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3499: real time      0.3508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.8342: real time     14.8603

 eigenvalue-minimisations  :  3623
 total energy-change (2. order) : 0.6787175E-04  (-0.1734767E-03)
 number of electron    1296.0000085 magnetization     144.0000016
 augmentation part      230.4642648 magnetization     101.4587619

 Broyden mixing:
  rms(total) = 0.14349E-01    rms(broyden)= 0.14313E-01
  rms(prec ) = 0.14586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9513
  1.9468  1.1964  0.7368  0.5635  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29006.92350235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.62274884
  PAW double counting   =    189798.06379005  -190672.55446864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7934.70019186
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92324572 eV

  energy without entropy =    -2067.92324572  energy(sigma->0) =    -2067.92324572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1381
    SETDIJ:  cpu time      1.7545: real time      1.7553
    EDDIAG:  cpu time      2.3503: real time      2.3519
  RMM-DIIS:  cpu time      8.0444: real time      8.0518
    ORTHCH:  cpu time      0.6584: real time      0.6590
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3446: real time      0.3446
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.2784: real time     14.3036

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1116359E-03  (-0.6210720E-04)
 number of electron    1296.0000085 magnetization     144.0000016
 augmentation part      230.4572275 magnetization     101.4587493

 Broyden mixing:
  rms(total) = 0.86753E-02    rms(broyden)= 0.86185E-02
  rms(prec ) = 0.87117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9670
  2.1994  1.3186  0.8476  0.6393  0.3112  0.4858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29006.85293823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.59693795
  PAW double counting   =    189793.49653718  -190667.96556994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7934.76670256
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92335735 eV

  energy without entropy =    -2067.92335735  energy(sigma->0) =    -2067.92335735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1208: real time      1.1369
    SETDIJ:  cpu time      1.7501: real time      1.7509
    EDDIAG:  cpu time      2.3458: real time      2.3478
  RMM-DIIS:  cpu time      6.4949: real time      6.5011
    ORTHCH:  cpu time      0.6700: real time      0.6700
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.3821: real time     12.4074

 eigenvalue-minimisations  :  2374
 total energy-change (2. order) :-0.3613762E-04  (-0.1788328E-04)
 number of electron    1296.0000085 magnetization     144.0000016
 augmentation part      230.4572275 magnetization     101.4587493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.44049301
  Ewald energy   TEWEN  =    -60192.17414933
  -Hartree energ DENC   =    -29006.88027755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.60279223
  PAW double counting   =    189792.68429065  -190667.16645890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7934.73211817
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.92339349 eV

  energy without entropy =    -2067.92339349  energy(sigma->0) =    -2067.92339349


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.6991       2 -54.6986       3 -54.6969       4 -54.6997       5 -54.6972
       6 -54.6960       7 -54.7000       8 -54.6981       9 -54.6993      10 -54.7003
      11 -54.6982      12 -54.6993      13 -54.6994      14 -54.6974      15 -54.6964
      16 -54.6983      17 -54.6985      18 -54.6970      19 -54.6992      20 -54.6985
      21 -54.6968      22 -54.6995      23 -54.6971      24 -54.6961      25 -54.6999
      26 -54.6983      27 -54.6994      28 -54.7000      29 -54.6979      30 -54.6995
      31 -54.6996      32 -54.6972      33 -54.6963      34 -54.6987      35 -54.6986
      36 -54.6972      37 -76.9933      38 -76.9168      39 -76.9920      40 -76.9256
      41 -77.3107      42 -77.3126      43 -76.8714      44 -76.8753      45 -76.9902
      46 -76.9149      47 -76.9977      48 -76.9252      49 -77.3094      50 -77.3053
      51 -76.8730      52 -76.8753      53 -76.9933      54 -76.9176      55 -76.9978
      56 -76.9181      57 -77.3005      58 -77.3077      59 -76.8672      60 -76.8757
      61 -77.0068      62 -76.9257      63 -76.9992      64 -76.9257      65 -77.3189
      66 -77.3208      67 -76.8668      68 -76.8719      69 -76.9987      70 -76.9194
      71 -77.0028      72 -76.9262      73 -77.3214      74 -77.3119      75 -76.8730
      76 -76.8683      77 -77.0029      78 -76.9261      79 -77.0067      80 -76.9195
      81 -77.3120      82 -77.3190      83 -76.8719      84 -76.8727      85 -76.9981
      86 -76.9255      87 -76.9912      88 -76.9183      89 -77.3080      90 -77.3091
      91 -76.8745      92 -76.8669      93 -76.9930      94 -76.9192      95 -76.9938
      96 -76.9166      97 -77.3121      98 -77.3015      99 -76.8764     100 -76.8711
     101 -76.9974     102 -76.9251     103 -76.9937     104 -76.9156     105 -77.3062
     106 -77.3113     107 -76.8758     108 -76.8726     109 -76.9933     110 -76.9174
     111 -76.9925     112 -76.9259     113 -77.3114     114 -77.3125     115 -76.8713
     116 -76.8754     117 -76.9907     118 -76.9156     119 -76.9975     120 -76.9254
     121 -77.3093     122 -77.3054     123 -76.8732     124 -76.8753     125 -76.9936
     126 -76.9177     127 -76.9976     128 -76.9182     129 -77.3006     130 -77.3078
     131 -76.8672     132 -76.8754     133 -77.0072     134 -76.9257     135 -76.9990
     136 -76.9262     137 -77.3188     138 -77.3211     139 -76.8665     140 -76.8722
     141 -76.9988     142 -76.9197     143 -77.0029     144 -76.9259     145 -77.3217
     146 -77.3119     147 -76.8731     148 -76.8681     149 -77.0026     150 -76.9262
     151 -77.0062     152 -76.9197     153 -77.3117     154 -77.3191     155 -76.8720
     156 -76.8722     157 -76.9984     158 -76.9258     159 -76.9908     160 -76.9178
     161 -77.3083     162 -77.3092     163 -76.8748     164 -76.8666     165 -76.9927
     166 -76.9190     167 -76.9941     168 -76.9167     169 -77.3120     170 -77.3011
     171 -76.8765     172 -76.8711     173 -76.9977     174 -76.9255     175 -76.9933
     176 -76.9156     177 -77.3062     178 -77.3114     179 -76.8755     180 -76.8728
     181 -89.9357     182 -89.9242     183 -89.9337     184 -89.9262     185 -89.9272
     186 -89.9254     187 -89.9322     188 -89.9300     189 -89.9307     190 -89.9312
     191 -89.9308     192 -89.9324     193 -89.9256     194 -89.9332     195 -89.9244
     196 -89.9284     197 -89.9259     198 -89.9362     199 -89.9360     200 -89.9242
     201 -89.9342     202 -89.9263     203 -89.9275     204 -89.9256     205 -89.9324
     206 -89.9299     207 -89.9318     208 -89.9318     209 -89.9312     210 -89.9322
     211 -89.9261     212 -89.9331     213 -89.9242     214 -89.9279     215 -89.9263
     216 -89.9361



 E-fermi :   1.1551     XC(G=0): -10.3068     alpha+bet : -9.3197

 Fermi energy:         1.1551202768

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6933      1.00000
      2     -19.5459      1.00000
      3     -19.5456      1.00000
      4     -19.5251      1.00000
      5     -19.5208      1.00000
      6     -19.4501      1.00000
      7     -19.4501      1.00000
      8     -19.4031      1.00000
      9     -19.4019      1.00000
     10     -19.3992      1.00000
     11     -19.3980      1.00000
     12     -19.3900      1.00000
     13     -19.3898      1.00000
     14     -19.3762      1.00000
     15     -19.3762      1.00000
     16     -19.3745      1.00000
     17     -19.3744      1.00000
     18     -19.3391      1.00000
     19     -19.3389      1.00000
     20     -19.3076      1.00000
     21     -19.3075      1.00000
     22     -19.3066      1.00000
     23     -19.3064      1.00000
     24     -19.2749      1.00000
     25     -19.2747      1.00000
     26     -19.2736      1.00000
     27     -19.2735      1.00000
     28     -19.2480      1.00000
     29     -19.2441      1.00000
     30     -19.2405      1.00000
     31     -19.2373      1.00000
     32     -19.2280      1.00000
     33     -19.2257      1.00000
     34     -19.2236      1.00000
     35     -19.2228      1.00000
     36     -19.1810      1.00000
     37     -18.3939      1.00000
     38     -18.3937      1.00000
     39     -18.3783      1.00000
     40     -18.3755      1.00000
     41     -18.3715      1.00000
     42     -18.3709      1.00000
     43     -18.3131      1.00000
     44     -18.2958      1.00000
     45     -18.2956      1.00000
     46     -18.2919      1.00000
     47     -18.2917      1.00000
     48     -18.2882      1.00000
     49     -18.2882      1.00000
     50     -18.2867      1.00000
     51     -18.2866      1.00000
     52     -18.2715      1.00000
     53     -18.2714      1.00000
     54     -18.2698      1.00000
     55     -18.2697      1.00000
     56     -18.2604      1.00000
     57     -18.2564      1.00000
     58     -18.2177      1.00000
     59     -18.2176      1.00000
     60     -18.2104      1.00000
     61     -18.2086      1.00000
     62     -18.2045      1.00000
     63     -18.2035      1.00000
     64     -18.1704      1.00000
     65     -18.1703      1.00000
     66     -18.1667      1.00000
     67     -18.1666      1.00000
     68     -18.1057      1.00000
     69     -18.1005      1.00000
     70     -18.0993      1.00000
     71     -18.0992      1.00000
     72     -18.0873      1.00000
     73     -18.0872      1.00000
     74     -18.0640      1.00000
     75     -18.0427      1.00000
     76     -18.0426      1.00000
     77     -18.0410      1.00000
     78     -18.0407      1.00000
     79     -18.0153      1.00000
     80     -18.0133      1.00000
     81     -18.0092      1.00000
     82     -18.0040      1.00000
     83     -18.0036      1.00000
     84     -17.9880      1.00000
     85     -17.9879      1.00000
     86     -17.9856      1.00000
     87     -17.9845      1.00000
     88     -17.9831      1.00000
     89     -17.9814      1.00000
     90     -17.9789      1.00000
     91     -17.9788      1.00000
     92     -17.9705      1.00000
     93     -17.9703      1.00000
     94     -17.9689      1.00000
     95     -17.9688      1.00000
     96     -17.9660      1.00000
     97     -17.9657      1.00000
     98     -17.9647      1.00000
     99     -17.9637      1.00000
    100     -17.9560      1.00000
    101     -17.9524      1.00000
    102     -17.9523      1.00000
    103     -17.9516      1.00000
    104     -17.9497      1.00000
    105     -17.9496      1.00000
    106     -17.9492      1.00000
    107     -17.9483      1.00000
    108     -17.9462      1.00000
    109     -17.9428      1.00000
    110     -17.9428      1.00000
    111     -17.9414      1.00000
    112     -17.9413      1.00000
    113     -17.9305      1.00000
    114     -17.9285      1.00000
    115     -17.9247      1.00000
    116     -17.9236      1.00000
    117     -17.9223      1.00000
    118     -17.9204      1.00000
    119     -17.9010      1.00000
    120     -17.9007      1.00000
    121     -17.8993      1.00000
    122     -17.8991      1.00000
    123     -17.8973      1.00000
    124     -17.8971      1.00000
    125     -17.8940      1.00000
    126     -17.8893      1.00000
    127     -17.8892      1.00000
    128     -17.8876      1.00000
    129     -17.8869      1.00000
    130     -17.8852      1.00000
    131     -17.8779      1.00000
    132     -17.8777      1.00000
    133     -17.8752      1.00000
    134     -17.8705      1.00000
    135     -17.8674      1.00000
    136     -17.8672      1.00000
    137     -17.8652      1.00000
    138     -17.8650      1.00000
    139     -17.8624      1.00000
    140     -17.8591      1.00000
    141     -17.8590      1.00000
    142     -17.8588      1.00000
    143     -17.8548      1.00000
    144     -17.8252      1.00000
    145      -6.8641      1.00000
    146      -6.8602      1.00000
    147      -6.8152      1.00000
    148      -6.8119      1.00000
    149      -6.8118      1.00000
    150      -6.8115      1.00000
    151      -6.7833      1.00000
    152      -6.7785      1.00000
    153      -6.7750      1.00000
    154      -6.7748      1.00000
    155      -6.7720      1.00000
    156      -6.7418      1.00000
    157      -6.7415      1.00000
    158      -6.7360      1.00000
    159      -6.7358      1.00000
    160      -6.7321      1.00000
    161      -6.7290      1.00000
    162      -6.7280      1.00000
    163      -6.7251      1.00000
    164      -6.7150      1.00000
    165      -6.7149      1.00000
    166      -6.6883      1.00000
    167      -6.6870      1.00000
    168      -6.6819      1.00000
    169      -6.6818      1.00000
    170      -6.6780      1.00000
    171      -6.6778      1.00000
    172      -6.6577      1.00000
    173      -6.6228      1.00000
    174      -6.6227      1.00000
    175      -6.5804      1.00000
    176      -6.5804      1.00000
    177      -6.5757      1.00000
    178      -6.5756      1.00000
    179      -6.5755      1.00000
    180      -6.5728      1.00000
    181      -5.6660      1.00000
    182      -5.6657      1.00000
    183      -5.6639      1.00000
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    789       9.8870      0.00000
    790       9.8905      0.00000
    791       9.8938      0.00000
    792      10.1084      0.00000
    793      10.1112      0.00000
    794      10.1128      0.00000
    795      10.1154      0.00000
    796      10.5134      0.00000
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    798      10.5492      0.00000
    799      10.5512      0.00000
    800      10.5513      0.00000
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    827      10.9785      0.00000
    828      11.0263      0.00000
    829      11.0265      0.00000
    830      11.0297      0.00000
    831      11.0298      0.00000
    832      11.0397      0.00000
    833      11.0439      0.00000
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    894      12.2841      0.00000
    895      12.2868      0.00000
    896      12.3372      0.00000
 Fermi energy:         1.1551202768

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4713      1.00000
      2     -19.3216      1.00000
      3     -19.3201      1.00000
      4     -19.3015      1.00000
      5     -19.2974      1.00000
      6     -19.2225      1.00000
      7     -19.2224      1.00000
      8     -19.1755      1.00000
      9     -19.1754      1.00000
     10     -19.1729      1.00000
     11     -19.1704      1.00000
     12     -19.1654      1.00000
     13     -19.1652      1.00000
     14     -19.1422      1.00000
     15     -19.1422      1.00000
     16     -19.1408      1.00000
     17     -19.1407      1.00000
     18     -19.1125      1.00000
     19     -19.1124      1.00000
     20     -19.0771      1.00000
     21     -19.0769      1.00000
     22     -19.0760      1.00000
     23     -19.0759      1.00000
     24     -19.0418      1.00000
     25     -19.0416      1.00000
     26     -19.0409      1.00000
     27     -19.0407      1.00000
     28     -19.0180      1.00000
     29     -19.0141      1.00000
     30     -18.9880      1.00000
     31     -18.9867      1.00000
     32     -18.9863      1.00000
     33     -18.9856      1.00000
     34     -18.9829      1.00000
     35     -18.9821      1.00000
     36     -18.9418      1.00000
     37     -18.2376      1.00000
     38     -18.2370      1.00000
     39     -18.1919      1.00000
     40     -18.1893      1.00000
     41     -18.1859      1.00000
     42     -18.1851      1.00000
     43     -18.1117      1.00000
     44     -18.1017      1.00000
     45     -18.1016      1.00000
     46     -18.0971      1.00000
     47     -18.0971      1.00000
     48     -18.0830      1.00000
     49     -18.0828      1.00000
     50     -18.0793      1.00000
     51     -18.0793      1.00000
     52     -18.0746      1.00000
     53     -18.0746      1.00000
     54     -18.0714      1.00000
     55     -18.0714      1.00000
     56     -18.0382      1.00000
     57     -18.0343      1.00000
     58     -17.9932      1.00000
     59     -17.9919      1.00000
     60     -17.9877      1.00000
     61     -17.9871      1.00000
     62     -17.9855      1.00000
     63     -17.9853      1.00000
     64     -17.9672      1.00000
     65     -17.9672      1.00000
     66     -17.9462      1.00000
     67     -17.9460      1.00000
     68     -17.9064      1.00000
     69     -17.9017      1.00000
     70     -17.8907      1.00000
     71     -17.8904      1.00000
     72     -17.8779      1.00000
     73     -17.8063      1.00000
     74     -17.8061      1.00000
     75     -17.7475      1.00000
     76     -17.7473      1.00000
     77     -17.7454      1.00000
     78     -17.7452      1.00000
     79     -17.7314      1.00000
     80     -17.7292      1.00000
     81     -17.7267      1.00000
     82     -17.7232      1.00000
     83     -17.7225      1.00000
     84     -17.7117      1.00000
     85     -17.7115      1.00000
     86     -17.7050      1.00000
     87     -17.7034      1.00000
     88     -17.7029      1.00000
     89     -17.7010      1.00000
     90     -17.6929      1.00000
     91     -17.6928      1.00000
     92     -17.6739      1.00000
     93     -17.6736      1.00000
     94     -17.6719      1.00000
     95     -17.6718      1.00000
     96     -17.6568      1.00000
     97     -17.6567      1.00000
     98     -17.6544      1.00000
     99     -17.6543      1.00000
    100     -17.6496      1.00000
    101     -17.6477      1.00000
    102     -17.6468      1.00000
    103     -17.6462      1.00000
    104     -17.6423      1.00000
    105     -17.6413      1.00000
    106     -17.6324      1.00000
    107     -17.6313      1.00000
    108     -17.6310      1.00000
    109     -17.6301      1.00000
    110     -17.6284      1.00000
    111     -17.6283      1.00000
    112     -17.6280      1.00000
    113     -17.6085      1.00000
    114     -17.6075      1.00000
    115     -17.6073      1.00000
    116     -17.6054      1.00000
    117     -17.5979      1.00000
    118     -17.5959      1.00000
    119     -17.5845      1.00000
    120     -17.5833      1.00000
    121     -17.5831      1.00000
    122     -17.5818      1.00000
    123     -17.5816      1.00000
    124     -17.5806      1.00000
    125     -17.5805      1.00000
    126     -17.5793      1.00000
    127     -17.5782      1.00000
    128     -17.5769      1.00000
    129     -17.5766      1.00000
    130     -17.5764      1.00000
    131     -17.5624      1.00000
    132     -17.5610      1.00000
    133     -17.5608      1.00000
    134     -17.5596      1.00000
    135     -17.5523      1.00000
    136     -17.5407      1.00000
    137     -17.5405      1.00000
    138     -17.5377      1.00000
    139     -17.5375      1.00000
    140     -17.5314      1.00000
    141     -17.5314      1.00000
    142     -17.5260      1.00000
    143     -17.5206      1.00000
    144     -17.4869      1.00000
    145      -6.3267      1.00000
    146      -6.3227      1.00000
    147      -6.2840      1.00000
    148      -6.2122      1.00000
    149      -6.2076      1.00000
    150      -6.2019      1.00000
    151      -6.2017      1.00000
    152      -6.1562      1.00000
    153      -6.1561      1.00000
    154      -6.1501      1.00000
    155      -6.1487      1.00000
    156      -6.1468      1.00000
    157      -6.1460      1.00000
    158      -6.1095      1.00000
    159      -6.0935      1.00000
    160      -6.0934      1.00000
    161      -6.0922      1.00000
    162      -6.0902      1.00000
    163      -6.0886      1.00000
    164      -6.0884      1.00000
    165      -6.0848      1.00000
    166      -6.0846      1.00000
    167      -6.0458      1.00000
    168      -6.0456      1.00000
    169      -6.0448      1.00000
    170      -6.0446      1.00000
    171      -6.0229      1.00000
    172      -6.0228      1.00000
    173      -6.0217      1.00000
    174      -6.0215      1.00000
    175      -6.0119      1.00000
    176      -6.0117      1.00000
    177      -5.9522      1.00000
    178      -5.9522      1.00000
    179      -5.9486      1.00000
    180      -5.9485      1.00000
    181      -4.8572      1.00000
    182      -4.8011      1.00000
    183      -4.8008      1.00000
    184      -4.6984      1.00000
    185      -4.6984      1.00000
    186      -4.6902      1.00000
    187      -4.6883      1.00000
    188      -4.6876      1.00000
    189      -4.6847      1.00000
    190      -4.6681      1.00000
    191      -4.6680      1.00000
    192      -4.6650      1.00000
    193      -4.6648      1.00000
    194      -4.6630      1.00000
    195      -4.6626      1.00000
    196      -4.6607      1.00000
    197      -4.6607      1.00000
    198      -4.6171      1.00000
    199      -4.6152      1.00000
    200      -4.6015      1.00000
    201      -4.6013      1.00000
    202      -4.5888      1.00000
    203      -4.5869      1.00000
    204      -4.5722      1.00000
    205      -4.5706      1.00000
    206      -4.5696      1.00000
    207      -4.5673      1.00000
    208      -4.5502      1.00000
    209      -4.5501      1.00000
    210      -4.5466      1.00000
    211      -4.5464      1.00000
    212      -4.5109      1.00000
    213      -4.5082      1.00000
    214      -4.5081      1.00000
    215      -4.5031      1.00000
    216      -4.5009      1.00000
    217      -4.4079      1.00000
    218      -4.4076      1.00000
    219      -4.4075      1.00000
    220      -4.4040      1.00000
    221      -4.4038      1.00000
    222      -4.4036      1.00000
    223      -4.3824      1.00000
    224      -4.3816      1.00000
    225      -4.3800      1.00000
    226      -4.3783      1.00000
    227      -4.3082      1.00000
    228      -4.3080      1.00000
    229      -4.3058      1.00000
    230      -4.3053      1.00000
    231      -4.3042      1.00000
    232      -4.3037      1.00000
    233      -4.3034      1.00000
    234      -4.3020      1.00000
    235      -4.2876      1.00000
    236      -4.2875      1.00000
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    238      -4.2844      1.00000
    239      -4.2832      1.00000
    240      -4.2831      1.00000
    241      -4.2802      1.00000
    242      -4.2799      1.00000
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    244      -4.2691      1.00000
    245      -4.2087      1.00000
    246      -4.2069      1.00000
    247      -4.2049      1.00000
    248      -4.2033      1.00000
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    250      -4.1450      1.00000
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    252      -4.1320      1.00000
    253      -4.0712      1.00000
    254      -4.0528      1.00000
    255      -4.0500      1.00000
    256      -4.0353      1.00000
    257      -4.0350      1.00000
    258      -4.0284      1.00000
    259      -4.0245      1.00000
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    261      -4.0234      1.00000
    262      -4.0222      1.00000
    263      -4.0219      1.00000
    264      -4.0210      1.00000
    265      -4.0199      1.00000
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    267      -4.0164      1.00000
    268      -3.9995      1.00000
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    270      -3.9938      1.00000
    271      -3.9937      1.00000
    272      -3.9397      1.00000
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    274      -3.9380      1.00000
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    276      -3.9350      1.00000
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    466      -1.2505      1.00000
    467      -1.2225      1.00000
    468      -1.2154      1.00000
    469      -1.1069      1.00000
    470      -1.1068      1.00000
    471      -1.1022      1.00000
    472      -1.1022      1.00000
    473      -1.0965      1.00000
    474      -1.0964      1.00000
    475      -1.0834      1.00000
    476      -1.0794      1.00000
    477      -1.0794      1.00000
    478      -0.9762      1.00000
    479      -0.9762      1.00000
    480      -0.9735      1.00000
    481      -0.9717      1.00000
    482      -0.9687      1.00000
    483      -0.9685      1.00000
    484      -0.9634      1.00000
    485      -0.9632      1.00000
    486      -0.9558      1.00000
    487      -0.9556      1.00000
    488      -0.9527      1.00000
    489      -0.9515      1.00000
    490      -0.9174      1.00000
    491      -0.9167      1.00000
    492      -0.8867      1.00000
    493      -0.8866      1.00000
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    496      -0.8723      1.00000
    497      -0.8673      1.00000
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    500      -0.8575      1.00000
    501      -0.8018      1.00000
    502      -0.7959      1.00000
    503      -0.7895      1.00000
    504      -0.7895      1.00000
    505      -0.7879      1.00000
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    507      -0.7353      1.00000
    508      -0.7352      1.00000
    509      -0.7076      1.00000
    510      -0.7074      1.00000
    511      -0.6985      1.00000
    512      -0.6984      1.00000
    513      -0.6963      1.00000
    514      -0.6920      1.00000
    515      -0.6920      1.00000
    516      -0.6202      1.00000
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    525      -0.5184      1.00000
    526      -0.5145      1.00000
    527      -0.5142      1.00000
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    531      -0.4136      1.00000
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    533      -0.3432      1.00000
    534      -0.3429      1.00000
    535      -0.3427      1.00000
    536      -0.3423      1.00000
    537      -0.3295      1.00000
    538      -0.3294      1.00000
    539      -0.3266      1.00000
    540      -0.3264      1.00000
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    544      -0.2948      1.00000
    545      -0.2840      1.00000
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    547      -0.2783      1.00000
    548      -0.2769      1.00000
    549      -0.1837      1.00000
    550      -0.1836      1.00000
    551      -0.1831      1.00000
    552      -0.1830      1.00000
    553      -0.1721      1.00000
    554      -0.1669      1.00000
    555      -0.1584      1.00000
    556      -0.1560      1.00000
    557      -0.1540      1.00000
    558      -0.1517      1.00000
    559      -0.1390      1.00000
    560      -0.0793      1.00000
    561      -0.0745      1.00000
    562      -0.0480      1.00000
    563      -0.0450      1.00000
    564      -0.0449      1.00000
    565      -0.0424      1.00000
    566      -0.0361      1.00000
    567      -0.0359      1.00000
    568      -0.0332      1.00000
    569      -0.0329      1.00000
    570      -0.0261      1.00000
    571      -0.0175      1.00000
    572      -0.0174      1.00000
    573       0.0087      1.00000
    574       0.0109      1.00000
    575       0.0819      1.00000
    576       0.0821      1.00000
    577       2.6805      0.00000
    578       2.6806      0.00000
    579       2.6819      0.00000
    580       2.6820      0.00000
    581       2.6828      0.00000
    582       2.6829      0.00000
    583       2.6853      0.00000
    584       2.6854      0.00000
    585       2.7092      0.00000
    586       2.7098      0.00000
    587       2.7110      0.00000
    588       2.7111      0.00000
    589       2.7192      0.00000
    590       2.7201      0.00000
    591       2.7206      0.00000
    592       2.7216      0.00000
    593       2.7219      0.00000
    594       2.7234      0.00000
    595       2.7264      0.00000
    596       2.7284      0.00000
    597       2.7434      0.00000
    598       2.7436      0.00000
    599       2.7437      0.00000
    600       2.7445      0.00000
    601       2.7445      0.00000
    602       2.7575      0.00000
    603       2.7576      0.00000
    604       2.7579      0.00000
    605       2.7580      0.00000
    606       2.7589      0.00000
    607       2.7589      0.00000
    608       2.7821      0.00000
    609       2.7821      0.00000
    610       2.7904      0.00000
    611       2.7905      0.00000
    612       2.7965      0.00000
    613       2.7966      0.00000
    614       2.7996      0.00000
    615       2.7997      0.00000
    616       2.8006      0.00000
    617       2.8006      0.00000
    618       2.8075      0.00000
    619       2.8797      0.00000
    620       2.8799      0.00000
    621       2.8802      0.00000
    622       2.8806      0.00000
    623       2.9133      0.00000
    624       2.9137      0.00000
    625       2.9427      0.00000
    626       2.9437      0.00000
    627       2.9437      0.00000
    628       2.9441      0.00000
    629       2.9553      0.00000
    630       2.9558      0.00000
    631       2.9625      0.00000
    632       3.0158      0.00000
    633       3.0169      0.00000
    634       3.0176      0.00000
    635       3.0176      0.00000
    636       3.0197      0.00000
    637       3.0198      0.00000
    638       3.0267      0.00000
    639       3.0268      0.00000
    640       3.0274      0.00000
    641       3.0275      0.00000
    642       3.0400      0.00000
    643       3.0401      0.00000
    644       3.0630      0.00000
    645       3.0642      0.00000
    646       3.0969      0.00000
    647       3.1369      0.00000
    648       3.1370      0.00000
    649       3.2573      0.00000
    650       3.3027      0.00000
    651       3.3034      0.00000
    652       3.3284      0.00000
    653       3.3320      0.00000
    654       3.3784      0.00000
    655       3.3785      0.00000
    656       3.3823      0.00000
    657       3.3825      0.00000
    658       3.3855      0.00000
    659       3.3856      0.00000
    660       3.4254      0.00000
    661       3.4255      0.00000
    662       3.4256      0.00000
    663       3.4257      0.00000
    664       3.4264      0.00000
    665       3.4266      0.00000
    666       3.4280      0.00000
    667       3.4281      0.00000
    668       3.4282      0.00000
    669       3.4294      0.00000
    670       3.4353      0.00000
    671       3.4486      0.00000
    672       3.4487      0.00000
    673       3.4540      0.00000
    674       3.4545      0.00000
    675       3.4553      0.00000
    676       3.4569      0.00000
    677       3.4823      0.00000
    678       3.4823      0.00000
    679       3.4948      0.00000
    680       3.4948      0.00000
    681       3.4958      0.00000
    682       3.4959      0.00000
    683       3.5086      0.00000
    684       3.5096      0.00000
    685       3.5105      0.00000
    686       3.5122      0.00000
    687       3.5129      0.00000
    688       3.5129      0.00000
    689       3.5147      0.00000
    690       3.5152      0.00000
    691       3.5152      0.00000
    692       3.5235      0.00000
    693       3.5290      0.00000
    694       3.5767      0.00000
    695       3.5768      0.00000
    696       3.5771      0.00000
    697       3.5772      0.00000
    698       3.5781      0.00000
    699       3.5833      0.00000
    700       3.5838      0.00000
    701       3.6014      0.00000
    702       3.6015      0.00000
    703       3.6146      0.00000
    704       3.6163      0.00000
    705       3.6164      0.00000
    706       3.6176      0.00000
    707       3.6226      0.00000
    708       3.6243      0.00000
    709       3.6420      0.00000
    710       3.6421      0.00000
    711       3.6432      0.00000
    712       3.6433      0.00000
    713       3.6723      0.00000
    714       3.6740      0.00000
    715       3.6880      0.00000
    716       3.6881      0.00000
    717       3.6885      0.00000
    718       3.6886      0.00000
    719       3.7026      0.00000
    720       3.7038      0.00000
    721       3.7044      0.00000
    722       3.7050      0.00000
    723       3.7161      0.00000
    724       3.7162      0.00000
    725       3.7326      0.00000
    726       3.7326      0.00000
    727       3.7345      0.00000
    728       3.7346      0.00000
    729       3.7606      0.00000
    730       3.7607      0.00000
    731       3.7764      0.00000
    732       3.7781      0.00000
    733       3.7789      0.00000
    734       3.7806      0.00000
    735       3.7820      0.00000
    736       3.7838      0.00000
    737       3.7963      0.00000
    738       3.7965      0.00000
    739       3.8004      0.00000
    740       3.8005      0.00000
    741       3.8110      0.00000
    742       3.8118      0.00000
    743       3.8126      0.00000
    744       3.8139      0.00000
    745       3.8320      0.00000
    746       3.8321      0.00000
    747       3.8549      0.00000
    748       3.8581      0.00000
    749       3.8582      0.00000
    750       3.8588      0.00000
    751       3.8602      0.00000
    752       3.8883      0.00000
    753       3.8908      0.00000
    754       3.9225      0.00000
    755       3.9234      0.00000
    756       3.9770      0.00000
    757       6.9758      0.00000
    758       8.0491      0.00000
    759       8.0532      0.00000
    760       8.1310      0.00000
    761       8.1326      0.00000
    762       8.7160      0.00000
    763       8.7161      0.00000
    764       8.9512      0.00000
    765       8.9550      0.00000
    766       8.9581      0.00000
    767       8.9587      0.00000
    768       9.2288      0.00000
    769       9.2291      0.00000
    770       9.3730      0.00000
    771       9.3732      0.00000
    772       9.3782      0.00000
    773       9.3783      0.00000
    774       9.4844      0.00000
    775       9.4846      0.00000
    776       9.7578      0.00000
    777       9.7580      0.00000
    778       9.7603      0.00000
    779       9.7607      0.00000
    780       9.9262      0.00000
    781       9.9264      0.00000
    782       9.9313      0.00000
    783       9.9315      0.00000
    784      10.0918      0.00000
    785      10.0983      0.00000
    786      10.1304      0.00000
    787      10.1337      0.00000
    788      10.3036      0.00000
    789      10.3045      0.00000
    790      10.3087      0.00000
    791      10.3119      0.00000
    792      10.6162      0.00000
    793      10.6186      0.00000
    794      10.6193      0.00000
    795      10.6220      0.00000
    796      10.9723      0.00000
    797      10.9724      0.00000
    798      10.9755      0.00000
    799      10.9756      0.00000
    800      11.0189      0.00000
    801      11.0226      0.00000
    802      11.0239      0.00000
    803      11.0781      0.00000
    804      11.0792      0.00000
    805      11.0825      0.00000
    806      11.0844      0.00000
    807      11.1172      0.00000
    808      11.1174      0.00000
    809      11.1213      0.00000
    810      11.1213      0.00000
    811      11.1515      0.00000
    812      11.1521      0.00000
    813      11.1594      0.00000
    814      11.1597      0.00000
    815      11.1647      0.00000
    816      11.1704      0.00000
    817      11.2289      0.00000
    818      11.2322      0.00000
    819      11.2672      0.00000
    820      11.2686      0.00000
    821      11.2691      0.00000
    822      11.2714      0.00000
    823      11.3526      0.00000
    824      11.3529      0.00000
    825      11.3569      0.00000
    826      11.3573      0.00000
    827      11.3628      0.00000
    828      11.3631      0.00000
    829      11.3960      0.00000
    830      11.4021      0.00000
    831      11.4038      0.00000
    832      11.4073      0.00000
    833      11.4085      0.00000
    834      11.4172      0.00000
    835      11.4173      0.00000
    836      11.5509      0.00000
    837      11.5512      0.00000
    838      11.6217      0.00000
    839      11.6218      0.00000
    840      11.6253      0.00000
    841      11.6255      0.00000
    842      11.6266      0.00000
    843      11.6268      0.00000
    844      11.6271      0.00000
    845      11.6340      0.00000
    846      11.6385      0.00000
    847      11.6407      0.00000
    848      11.6483      0.00000
    849      11.6509      0.00000
    850      11.6597      0.00000
    851      11.7302      0.00000
    852      11.7342      0.00000
    853      11.7590      0.00000
    854      11.7612      0.00000
    855      11.7762      0.00000
    856      11.7765      0.00000
    857      11.7839      0.00000
    858      11.7842      0.00000
    859      11.7951      0.00000
    860      11.7952      0.00000
    861      11.8115      0.00000
    862      11.8117      0.00000
    863      11.8214      0.00000
    864      11.8216      0.00000
    865      11.8396      0.00000
    866      11.8418      0.00000
    867      11.8450      0.00000
    868      11.8455      0.00000
    869      11.8935      0.00000
    870      11.8963      0.00000
    871      11.9095      0.00000
    872      11.9717      0.00000
    873      11.9755      0.00000
    874      12.0803      0.00000
    875      12.0808      0.00000
    876      12.1212      0.00000
    877      12.1230      0.00000
    878      12.1781      0.00000
    879      12.2077      0.00000
    880      12.2079      0.00000
    881      12.2107      0.00000
    882      12.2108      0.00000
    883      12.2551      0.00000
    884      12.2592      0.00000
    885      12.3502      0.00000
    886      12.3503      0.00000
    887      12.4733      0.00000
    888      12.5282      0.00000
    889      12.5284      0.00000
    890      12.6156      0.00000
    891      12.6165      0.00000
    892      12.6192      0.00000
    893      12.6214      0.00000
    894      12.6303      0.00000
    895      12.6306      0.00000
    896      12.6414      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.652  -0.064  -0.096  -0.047  -0.141 -11.043  -0.061  -0.093
 -0.064 -10.931   0.060  -0.133  -0.017  -0.061 -11.313   0.059
 -0.096   0.060 -10.519   0.037   0.126  -0.093   0.059 -10.914
 -0.047  -0.133   0.037 -10.723   0.054  -0.045  -0.130   0.036
 -0.141  -0.017   0.126   0.054 -10.683  -0.136  -0.016   0.122
-11.043  -0.061  -0.093  -0.045  -0.136 -11.397  -0.059  -0.089
 -0.061 -11.313   0.059  -0.130  -0.016  -0.059 -11.658   0.057
 -0.093   0.059 -10.914   0.036   0.122  -0.089   0.057 -11.272
 -0.045  -0.130   0.036 -11.112   0.053  -0.044  -0.126   0.035
 -0.136  -0.016   0.122   0.053 -11.073  -0.132  -0.016   0.118
 -0.002   0.002   0.004   0.006   0.004  -0.003   0.002   0.003
 -0.004   0.003   0.008   0.013   0.007  -0.005   0.003   0.007
  0.026  -0.023   0.008   0.009   0.038   0.026  -0.023   0.008
  0.009   0.012   0.049  -0.006  -0.003   0.008   0.012   0.049
  0.036   0.009  -0.014  -0.030  -0.007   0.036   0.008  -0.014
  0.029  -0.030   0.011   0.012   0.049   0.029  -0.030   0.011
  0.012   0.016   0.063  -0.009  -0.005   0.012   0.016   0.063
  0.046   0.012  -0.015  -0.039  -0.012   0.047   0.012  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.691   0.043   0.244   0.113   0.086  -8.188   0.042   0.236
  0.043  -7.526  -0.050  -0.006   0.011   0.042  -8.027  -0.048
  0.244  -0.050  -7.848   0.003  -0.203   0.236  -0.048  -8.340
  0.113  -0.006   0.003  -7.574  -0.109   0.110  -0.006   0.003
  0.086   0.011  -0.203  -0.109  -7.647   0.084   0.011  -0.196
 -8.188   0.042   0.236   0.110   0.084  -8.643   0.041   0.228
  0.042  -8.027  -0.048  -0.006   0.011   0.041  -8.487  -0.047
  0.236  -0.048  -8.340   0.003  -0.196   0.228  -0.047  -8.790
  0.110  -0.006   0.003  -8.074  -0.106   0.107  -0.005   0.003
  0.084   0.011  -0.196  -0.106  -8.145   0.081   0.011  -0.189
  0.062  -0.016   0.004   0.017  -0.054   0.062  -0.016   0.004
  0.121  -0.032   0.008   0.033  -0.107   0.121  -0.032   0.008
 -0.008   0.029  -0.010  -0.008  -0.039  -0.006   0.026  -0.009
 -0.008  -0.009  -0.040   0.032   0.002  -0.008  -0.008  -0.036
 -0.031  -0.008   0.006   0.033   0.029  -0.028  -0.008   0.005
 -0.015   0.038  -0.014  -0.010  -0.053  -0.012   0.035  -0.013
 -0.010  -0.011  -0.052   0.040   0.003  -0.009  -0.009  -0.047
 -0.040  -0.010   0.011   0.043   0.036  -0.036  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.690  -0.074   2.277  -1.634   1.896  -9.120   0.177  -1.493   1.949  -1.324  -0.668   0.115  -0.683  -0.189  -1.011   0.104
 -0.074  10.798   0.231  -0.092  -2.245   0.176  -8.520  -0.376   0.152   2.286   0.094  -0.031   0.796  -0.355  -0.055  -0.115
  2.277   0.231   9.215  -1.958  -2.084  -1.491  -0.376  -8.224   1.691   1.364   0.096  -0.061  -0.039  -1.283  -0.080   0.015
 -1.634  -0.092  -1.958  10.123   0.530   1.949   0.149   1.689  -8.003  -0.765  -0.354   0.032   0.029   0.492   0.742  -0.007
  1.896  -2.245  -2.084   0.530  10.354  -1.325   2.284   1.370  -0.762  -8.673   0.654  -0.064  -1.062   0.195   0.204   0.164
 -9.120   0.176  -1.491   1.949  -1.325   8.804  -0.282   0.793  -2.266   0.848   0.710  -0.138   0.700   0.170   1.120  -0.103
  0.177  -8.520  -0.376   0.149   2.284  -0.282   7.558   0.521  -0.219  -2.350  -0.094   0.031  -0.832   0.383   0.062   0.130
 -1.493  -0.376  -8.224   1.689   1.370   0.793   0.521   8.416  -1.503  -0.714  -0.114   0.059   0.064   1.403  -0.014  -0.017
  1.949   0.152   1.691  -8.003  -0.762  -2.266  -0.219  -1.503   7.177   1.011   0.386  -0.053  -0.018  -0.523  -0.801   0.003
 -1.324   2.286   1.364  -0.765  -8.673   0.848  -2.350  -0.714   1.011   8.245  -0.749   0.099   1.123  -0.170  -0.286  -0.185
 -0.668   0.094   0.096  -0.354   0.654   0.710  -0.094  -0.114   0.386  -0.749   3.280  -0.613   0.104   0.033  -0.048  -0.021
  0.115  -0.031  -0.061   0.032  -0.064  -0.138   0.031   0.059  -0.053   0.099  -0.613   0.142  -0.023  -0.003   0.008   0.005
 -0.683   0.796  -0.039   0.029  -1.062   0.700  -0.832   0.064  -0.018   1.123   0.104  -0.023   0.616  -0.014   0.067  -0.102
 -0.189  -0.355  -1.283   0.492   0.195   0.170   0.383   1.403  -0.523  -0.170   0.033  -0.003  -0.014   0.505   0.053   0.002
 -1.011  -0.055  -0.080   0.742   0.204   1.120   0.062  -0.014  -0.801  -0.286  -0.048   0.008   0.067   0.053   0.439  -0.010
  0.104  -0.115   0.015  -0.007   0.164  -0.103   0.130  -0.017   0.003  -0.185  -0.021   0.005  -0.102   0.002  -0.010   0.020
  0.005   0.052   0.208  -0.054  -0.015  -0.008  -0.061  -0.242   0.069   0.014  -0.005   0.001   0.002  -0.086  -0.008  -0.000
  0.170  -0.005  -0.025  -0.117  -0.036  -0.198   0.001   0.029   0.136   0.056   0.013  -0.002  -0.011  -0.008  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.328   0.189   2.917  -0.262   2.432  -4.813  -0.120  -2.257   0.297  -1.939   0.019  -0.032  -0.295  -0.193  -0.191   0.032
  0.189   9.126  -0.194   0.061  -1.154  -0.124  -6.170   0.125  -0.029   0.979  -0.023  -0.007   0.282  -0.116  -0.081  -0.013
  2.917  -0.194   5.306  -1.816  -2.579  -2.260   0.117  -3.252   1.505   1.972  -0.069  -0.021  -0.012  -0.329  -0.201   0.007
 -0.262   0.061  -1.816   8.277  -0.025   0.303  -0.031   1.499  -5.501  -0.064  -0.064  -0.029   0.008   0.261   0.211  -0.006
  2.432  -1.154  -2.579  -0.025   7.517  -1.946   0.976   1.979  -0.059  -4.949   0.063   0.067  -0.374   0.161  -0.042   0.024
 -4.813  -0.124  -2.260   0.303  -1.946   3.019   0.084   1.779  -0.255   1.538  -0.028   0.026   0.210   0.146   0.113  -0.022
 -0.120  -6.170   0.117  -0.031   0.976   0.084   4.067  -0.089   0.011  -0.790   0.021   0.005  -0.200   0.079   0.057   0.010
 -2.257   0.125  -3.252   1.499   1.979   1.779  -0.089   1.798  -1.205  -1.553   0.054   0.013   0.003   0.212   0.175  -0.006
  0.297  -0.029   1.505  -5.501  -0.059  -0.255   0.011  -1.205   3.566   0.063   0.034   0.021  -0.008  -0.189  -0.143   0.004
 -1.939   0.979   1.972  -0.064  -4.949   1.538  -0.790  -1.553   0.063   3.132  -0.022  -0.050   0.261  -0.125   0.047  -0.018
  0.019  -0.023  -0.069  -0.064   0.063  -0.028   0.021   0.054   0.034  -0.022  -0.105   0.061  -0.011   0.001  -0.001   0.002
 -0.032  -0.007  -0.021  -0.029   0.067   0.026   0.005   0.013   0.021  -0.050   0.061  -0.013   0.002   0.002   0.000  -0.001
 -0.295   0.282  -0.012   0.008  -0.374   0.210  -0.200   0.003  -0.008   0.261  -0.011   0.002   0.045  -0.003   0.006  -0.003
 -0.193  -0.116  -0.329   0.261   0.161   0.146   0.079   0.212  -0.189  -0.125   0.001   0.002  -0.003   0.038   0.020  -0.001
 -0.191  -0.081  -0.201   0.211  -0.042   0.113   0.057   0.175  -0.143   0.047  -0.001   0.000   0.006   0.020   0.016  -0.000
  0.032  -0.013   0.007  -0.006   0.024  -0.022   0.010  -0.006   0.004  -0.018   0.002  -0.001  -0.003  -0.001  -0.000   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.006   0.000  -0.003   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.001  -0.002  -0.006   0.021   0.003   0.000  -0.001   0.003  -0.015   0.002  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.500   0.786   6.012   7.297
    2        0.500   0.788   6.014   7.302
    3        0.499   0.785   6.010   7.294
    4        0.500   0.788   6.013   7.301
    5        0.499   0.785   6.011   7.295
    6        0.499   0.785   6.011   7.295
    7        0.500   0.788   6.014   7.302
    8        0.500   0.788   6.014   7.302
    9        0.499   0.785   6.012   7.296
   10        0.501   0.788   6.015   7.304
   11        0.501   0.788   6.014   7.303
   12        0.499   0.785   6.012   7.296
   13        0.500   0.787   6.013   7.301
   14        0.499   0.785   6.011   7.295
   15        0.499   0.785   6.011   7.296
   16        0.500   0.786   6.012   7.297
   17        0.500   0.788   6.014   7.302
   18        0.499   0.785   6.011   7.295
   19        0.500   0.786   6.012   7.298
   20        0.500   0.788   6.014   7.302
   21        0.499   0.785   6.011   7.294
   22        0.500   0.788   6.013   7.301
   23        0.499   0.785   6.011   7.295
   24        0.499   0.785   6.011   7.295
   25        0.500   0.788   6.014   7.303
   26        0.501   0.788   6.014   7.303
   27        0.499   0.785   6.012   7.297
   28        0.501   0.788   6.014   7.303
   29        0.501   0.788   6.014   7.303
   30        0.499   0.785   6.012   7.296
   31        0.500   0.788   6.013   7.301
   32        0.499   0.785   6.011   7.295
   33        0.499   0.785   6.011   7.295
   34        0.500   0.786   6.012   7.297
   35        0.500   0.788   6.014   7.302
   36        0.499   0.785   6.011   7.295
   37        1.598   3.543   0.000   5.141
   38        1.599   3.540   0.000   5.139
   39        1.598   3.545   0.000   5.144
   40        1.599   3.540   0.000   5.139
   41        1.599   3.558   0.000   5.157
   42        1.599   3.557   0.000   5.156
   43        1.598   3.559   0.000   5.156
   44        1.598   3.560   0.000   5.157
   45        1.598   3.544   0.000   5.142
   46        1.599   3.539   0.000   5.138
   47        1.598   3.545   0.000   5.143
   48        1.599   3.540   0.000   5.139
   49        1.599   3.558   0.000   5.156
   50        1.599   3.557   0.000   5.155
   51        1.598   3.559   0.000   5.157
   52        1.598   3.559   0.000   5.157
   53        1.598   3.544   0.000   5.142
   54        1.599   3.540   0.000   5.139
   55        1.598   3.545   0.000   5.143
   56        1.599   3.540   0.000   5.139
   57        1.599   3.557   0.000   5.155
   58        1.599   3.557   0.000   5.155
   59        1.598   3.558   0.000   5.156
   60        1.598   3.560   0.000   5.157
   61        1.598   3.545   0.000   5.143
   62        1.599   3.541   0.000   5.139
   63        1.598   3.545   0.000   5.143
   64        1.599   3.541   0.000   5.139
   65        1.599   3.557   0.000   5.156
   66        1.599   3.557   0.000   5.156
   67        1.597   3.559   0.000   5.157
   68        1.598   3.560   0.000   5.157
   69        1.598   3.545   0.000   5.143
   70        1.599   3.540   0.000   5.138
   71        1.598   3.545   0.000   5.143
   72        1.599   3.540   0.000   5.139
   73        1.599   3.557   0.000   5.156
   74        1.599   3.556   0.000   5.155
   75        1.598   3.560   0.000   5.157
   76        1.597   3.559   0.000   5.157
   77        1.598   3.545   0.000   5.143
   78        1.599   3.541   0.000   5.139
   79        1.598   3.545   0.000   5.143
   80        1.599   3.540   0.000   5.138
   81        1.599   3.557   0.000   5.155
   82        1.599   3.557   0.000   5.156
   83        1.598   3.560   0.000   5.157
   84        1.597   3.560   0.000   5.157
   85        1.598   3.545   0.000   5.144
   86        1.599   3.540   0.000   5.139
   87        1.598   3.544   0.000   5.142
   88        1.599   3.540   0.000   5.139
   89        1.599   3.557   0.000   5.155
   90        1.599   3.558   0.000   5.156
   91        1.598   3.559   0.000   5.157
   92        1.598   3.558   0.000   5.156
   93        1.598   3.546   0.000   5.144
   94        1.599   3.540   0.000   5.139
   95        1.598   3.544   0.000   5.142
   96        1.599   3.540   0.000   5.139
   97        1.599   3.557   0.000   5.156
   98        1.599   3.557   0.000   5.155
   99        1.598   3.560   0.000   5.157
  100        1.598   3.559   0.000   5.156
  101        1.598   3.545   0.000   5.143
  102        1.599   3.540   0.000   5.139
  103        1.598   3.543   0.000   5.141
  104        1.599   3.539   0.000   5.138
  105        1.599   3.557   0.000   5.155
  106        1.599   3.558   0.000   5.157
  107        1.598   3.560   0.000   5.157
  108        1.598   3.559   0.000   5.156
  109        1.598   3.543   0.000   5.141
  110        1.599   3.540   0.000   5.139
  111        1.598   3.545   0.000   5.144
  112        1.599   3.540   0.000   5.139
  113        1.599   3.558   0.000   5.157
  114        1.599   3.557   0.000   5.156
  115        1.598   3.559   0.000   5.156
  116        1.598   3.560   0.000   5.157
  117        1.598   3.544   0.000   5.142
  118        1.599   3.539   0.000   5.138
  119        1.598   3.545   0.000   5.143
  120        1.599   3.540   0.000   5.139
  121        1.599   3.558   0.000   5.156
  122        1.599   3.557   0.000   5.155
  123        1.598   3.559   0.000   5.157
  124        1.598   3.559   0.000   5.157
  125        1.598   3.544   0.000   5.142
  126        1.599   3.540   0.000   5.139
  127        1.598   3.545   0.000   5.143
  128        1.599   3.540   0.000   5.139
  129        1.599   3.557   0.000   5.155
  130        1.599   3.557   0.000   5.155
  131        1.598   3.558   0.000   5.156
  132        1.597   3.560   0.000   5.157
  133        1.598   3.545   0.000   5.143
  134        1.599   3.541   0.000   5.139
  135        1.598   3.545   0.000   5.143
  136        1.599   3.541   0.000   5.139
  137        1.599   3.557   0.000   5.156
  138        1.599   3.557   0.000   5.156
  139        1.597   3.559   0.000   5.157
  140        1.598   3.560   0.000   5.157
  141        1.598   3.545   0.000   5.143
  142        1.599   3.540   0.000   5.138
  143        1.598   3.545   0.000   5.143
  144        1.599   3.540   0.000   5.139
  145        1.599   3.557   0.000   5.156
  146        1.599   3.557   0.000   5.155
  147        1.597   3.560   0.000   5.157
  148        1.597   3.559   0.000   5.157
  149        1.598   3.545   0.000   5.143
  150        1.599   3.541   0.000   5.139
  151        1.598   3.545   0.000   5.143
  152        1.599   3.540   0.000   5.138
  153        1.599   3.557   0.000   5.155
  154        1.599   3.557   0.000   5.156
  155        1.598   3.560   0.000   5.157
  156        1.597   3.560   0.000   5.157
  157        1.598   3.545   0.000   5.143
  158        1.599   3.540   0.000   5.139
  159        1.598   3.544   0.000   5.142
  160        1.599   3.540   0.000   5.139
  161        1.599   3.557   0.000   5.155
  162        1.599   3.558   0.000   5.156
  163        1.598   3.559   0.000   5.157
  164        1.598   3.558   0.000   5.156
  165        1.598   3.546   0.000   5.144
  166        1.599   3.540   0.000   5.139
  167        1.598   3.544   0.000   5.142
  168        1.599   3.540   0.000   5.139
  169        1.599   3.557   0.000   5.156
  170        1.599   3.557   0.000   5.155
  171        1.598   3.560   0.000   5.157
  172        1.598   3.559   0.000   5.156
  173        1.598   3.545   0.000   5.143
  174        1.599   3.540   0.000   5.139
  175        1.598   3.543   0.000   5.141
  176        1.599   3.539   0.000   5.138
  177        1.599   3.557   0.000   5.155
  178        1.599   3.558   0.000   5.157
  179        1.598   3.560   0.000   5.157
  180        1.598   3.559   0.000   5.157
  181        0.659   1.019   0.000   1.678
  182        0.659   1.021   0.000   1.680
  183        0.659   1.019   0.000   1.678
  184        0.659   1.020   0.000   1.679
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.019   0.000   1.678
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.678
  197        0.659   1.020   0.000   1.679
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.021   0.000   1.680
  201        0.659   1.019   0.000   1.678
  202        0.659   1.020   0.000   1.679
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.019   0.000   1.678
  209        0.659   1.019   0.000   1.678
  210        0.659   1.020   0.000   1.679
  211        0.659   1.021   0.000   1.680
  212        0.659   1.019   0.000   1.678
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.020   0.000   1.679
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.868 576.248 216.4451064.561



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.242   3.332
    2        0.020   0.070   3.241   3.330
    3        0.020   0.069   3.245   3.334
    4        0.020   0.070   3.241   3.330
    5        0.020   0.069   3.244   3.334
    6        0.020   0.069   3.245   3.335
    7        0.020   0.070   3.242   3.331
    8        0.020   0.070   3.242   3.332
    9        0.020   0.070   3.246   3.335
   10        0.020   0.070   3.241   3.330
   11        0.020   0.070   3.242   3.332
   12        0.020   0.070   3.246   3.335
   13        0.020   0.070   3.241   3.330
   14        0.020   0.069   3.244   3.333
   15        0.020   0.069   3.245   3.335
   16        0.020   0.069   3.243   3.332
   17        0.020   0.070   3.241   3.331
   18        0.020   0.069   3.244   3.334
   19        0.020   0.069   3.242   3.332
   20        0.020   0.070   3.241   3.330
   21        0.020   0.069   3.245   3.334
   22        0.020   0.070   3.241   3.330
   23        0.020   0.069   3.244   3.334
   24        0.020   0.069   3.246   3.335
   25        0.020   0.070   3.241   3.331
   26        0.020   0.070   3.242   3.332
   27        0.020   0.070   3.246   3.335
   28        0.020   0.070   3.241   3.330
   29        0.020   0.070   3.242   3.332
   30        0.020   0.070   3.246   3.335
   31        0.020   0.070   3.241   3.330
   32        0.020   0.069   3.244   3.334
   33        0.020   0.069   3.245   3.335
   34        0.020   0.069   3.243   3.332
   35        0.020   0.070   3.241   3.330
   36        0.020   0.069   3.245   3.334
   37        0.007   0.126   0.000   0.133
   38        0.006   0.113   0.000   0.120
   39        0.007   0.127   0.000   0.133
   40        0.006   0.113   0.000   0.119
   41        0.009   0.037   0.000   0.045
   42        0.009   0.038   0.000   0.047
   43        0.012   0.127   0.000   0.139
   44        0.012   0.129   0.000   0.140
   45        0.007   0.126   0.000   0.133
   46        0.006   0.113   0.000   0.119
   47        0.007   0.127   0.000   0.133
   48        0.006   0.113   0.000   0.119
   49        0.009   0.038   0.000   0.046
   50        0.009   0.038   0.000   0.046
   51        0.012   0.128   0.000   0.139
   52        0.012   0.129   0.000   0.140
   53        0.007   0.126   0.000   0.132
   54        0.006   0.113   0.000   0.119
   55        0.007   0.126   0.000   0.133
   56        0.006   0.112   0.000   0.119
   57        0.008   0.036   0.000   0.045
   58        0.009   0.037   0.000   0.046
   59        0.012   0.128   0.000   0.140
   60        0.012   0.128   0.000   0.140
   61        0.007   0.126   0.000   0.132
   62        0.006   0.113   0.000   0.120
   63        0.007   0.126   0.000   0.132
   64        0.006   0.114   0.000   0.120
   65        0.009   0.037   0.000   0.045
   66        0.009   0.037   0.000   0.045
   67        0.012   0.128   0.000   0.140
   68        0.012   0.128   0.000   0.140
   69        0.007   0.126   0.000   0.132
   70        0.006   0.113   0.000   0.120
   71        0.007   0.125   0.000   0.132
   72        0.006   0.114   0.000   0.120
   73        0.009   0.037   0.000   0.045
   74        0.008   0.036   0.000   0.045
   75        0.012   0.128   0.000   0.140
   76        0.012   0.128   0.000   0.140
   77        0.007   0.125   0.000   0.132
   78        0.006   0.114   0.000   0.120
   79        0.007   0.126   0.000   0.132
   80        0.006   0.113   0.000   0.120
   81        0.008   0.036   0.000   0.045
   82        0.009   0.037   0.000   0.045
   83        0.012   0.128   0.000   0.140
   84        0.012   0.128   0.000   0.140
   85        0.007   0.126   0.000   0.133
   86        0.006   0.113   0.000   0.119
   87        0.007   0.126   0.000   0.133
   88        0.006   0.113   0.000   0.119
   89        0.009   0.037   0.000   0.046
   90        0.009   0.038   0.000   0.046
   91        0.012   0.128   0.000   0.140
   92        0.012   0.128   0.000   0.140
   93        0.007   0.127   0.000   0.133
   94        0.006   0.113   0.000   0.119
   95        0.007   0.126   0.000   0.132
   96        0.006   0.113   0.000   0.120
   97        0.009   0.038   0.000   0.047
   98        0.008   0.036   0.000   0.045
   99        0.012   0.128   0.000   0.140
  100        0.012   0.127   0.000   0.139
  101        0.007   0.127   0.000   0.133
  102        0.006   0.113   0.000   0.119
  103        0.007   0.126   0.000   0.132
  104        0.006   0.113   0.000   0.119
  105        0.009   0.038   0.000   0.046
  106        0.009   0.037   0.000   0.045
  107        0.012   0.129   0.000   0.141
  108        0.012   0.128   0.000   0.139
  109        0.007   0.126   0.000   0.133
  110        0.006   0.114   0.000   0.120
  111        0.007   0.127   0.000   0.133
  112        0.006   0.113   0.000   0.119
  113        0.009   0.037   0.000   0.046
  114        0.009   0.038   0.000   0.047
  115        0.012   0.127   0.000   0.139
  116        0.012   0.129   0.000   0.140
  117        0.007   0.126   0.000   0.133
  118        0.006   0.113   0.000   0.119
  119        0.007   0.127   0.000   0.133
  120        0.006   0.113   0.000   0.119
  121        0.009   0.038   0.000   0.046
  122        0.009   0.038   0.000   0.046
  123        0.012   0.128   0.000   0.139
  124        0.012   0.129   0.000   0.140
  125        0.007   0.126   0.000   0.132
  126        0.006   0.113   0.000   0.119
  127        0.007   0.126   0.000   0.133
  128        0.006   0.112   0.000   0.119
  129        0.008   0.036   0.000   0.045
  130        0.009   0.037   0.000   0.046
  131        0.012   0.128   0.000   0.140
  132        0.012   0.128   0.000   0.140
  133        0.007   0.126   0.000   0.132
  134        0.006   0.113   0.000   0.120
  135        0.007   0.126   0.000   0.132
  136        0.006   0.114   0.000   0.120
  137        0.009   0.037   0.000   0.045
  138        0.009   0.037   0.000   0.045
  139        0.012   0.128   0.000   0.140
  140        0.012   0.128   0.000   0.140
  141        0.007   0.126   0.000   0.132
  142        0.006   0.113   0.000   0.120
  143        0.007   0.125   0.000   0.132
  144        0.006   0.114   0.000   0.120
  145        0.009   0.037   0.000   0.045
  146        0.008   0.036   0.000   0.045
  147        0.012   0.128   0.000   0.140
  148        0.012   0.128   0.000   0.140
  149        0.007   0.125   0.000   0.132
  150        0.006   0.114   0.000   0.120
  151        0.007   0.126   0.000   0.132
  152        0.006   0.113   0.000   0.120
  153        0.008   0.036   0.000   0.045
  154        0.009   0.037   0.000   0.045
  155        0.012   0.128   0.000   0.140
  156        0.012   0.128   0.000   0.140
  157        0.007   0.126   0.000   0.133
  158        0.006   0.113   0.000   0.119
  159        0.007   0.126   0.000   0.133
  160        0.006   0.113   0.000   0.119
  161        0.009   0.037   0.000   0.046
  162        0.009   0.038   0.000   0.046
  163        0.012   0.129   0.000   0.140
  164        0.012   0.128   0.000   0.140
  165        0.007   0.127   0.000   0.133
  166        0.006   0.113   0.000   0.119
  167        0.007   0.126   0.000   0.132
  168        0.006   0.113   0.000   0.120
  169        0.009   0.038   0.000   0.047
  170        0.008   0.036   0.000   0.045
  171        0.012   0.128   0.000   0.140
  172        0.012   0.127   0.000   0.139
  173        0.007   0.127   0.000   0.133
  174        0.006   0.113   0.000   0.119
  175        0.007   0.126   0.000   0.132
  176        0.006   0.113   0.000   0.119
  177        0.009   0.038   0.000   0.046
  178        0.009   0.037   0.000   0.045
  179        0.012   0.129   0.000   0.140
  180        0.012   0.128   0.000   0.139
  181        0.011   0.025   0.000   0.036
  182        0.011   0.025   0.000   0.036
  183        0.011   0.025   0.000   0.036
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.036
  187        0.011   0.025   0.000   0.036
  188        0.011   0.025   0.000   0.036
  189        0.011   0.025   0.000   0.036
  190        0.011   0.025   0.000   0.036
  191        0.011   0.025   0.000   0.036
  192        0.011   0.025   0.000   0.036
  193        0.011   0.025   0.000   0.036
  194        0.011   0.025   0.000   0.036
  195        0.011   0.025   0.000   0.036
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.036
  199        0.011   0.025   0.000   0.036
  200        0.011   0.025   0.000   0.036
  201        0.011   0.025   0.000   0.036
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.036
  205        0.011   0.025   0.000   0.036
  206        0.011   0.025   0.000   0.036
  207        0.011   0.025   0.000   0.036
  208        0.011   0.025   0.000   0.036
  209        0.011   0.025   0.000   0.036
  210        0.011   0.025   0.000   0.036
  211        0.011   0.025   0.000   0.036
  212        0.011   0.025   0.000   0.036
  213        0.011   0.025   0.000   0.036
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.036
--------------------------------------------------
tot          2.288  17.959 116.751 136.998

    CHARGE:  cpu time      0.1097: real time      0.1097
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0175: real time      1.0179
    STRESS:  cpu time      7.3624: real time      7.3684
    FORCOR:  cpu time      1.1219: real time      1.1225
    FORHAR:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.44049  3260.44049  3260.44049
  Ewald  -23206.64020-17411.14016-19575.29287    -0.31732     0.05563  1106.26212
  Hartree  8200.72461 10783.24497 10022.88193    -0.12251     0.05112   562.76135
  E(xc)   -6626.23333 -6633.16028 -6630.39259     0.00063     0.00067     4.32397
  Local   -3995.89204-12268.22283 -9382.45758     0.42264    -0.11487 -1737.64750
  n-local -2849.78429 -2780.17261 -2804.75595    -0.01181    -0.00383    -8.88397
  augment  2450.59296  2413.28854  2425.23850     0.00274     0.00152     3.30443
  Kinetic 22770.22405 22629.60098 22680.92735     0.00529     0.01030    74.39718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.43223    -6.12091    -3.41073    -0.02034     0.00054     4.51759
  in kB       2.05014    -3.65614    -2.03730    -0.01215     0.00033     2.69845
  external pressure =       -1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.28
      direct lattice vectors                 reciprocal lattice vectors
    11.422984213  0.000017268  0.362602216     0.087622367 -0.000000123 -0.002506643
     0.000022055 16.064346301 -0.000019566    -0.000000096  0.062249654  0.000000072
     0.418536129 -0.000016353 14.630373083    -0.002171651  0.000000086  0.068413082

  length of vectors
    11.428737844 16.064346301 14.636358463     0.087658214  0.062249654  0.068447541


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.250E+02 0.297E+02 0.152E+02   0.230E+02 -.293E+02 -.148E+02   0.204E+01 -.506E+00 -.359E+00   -.374E-03 -.577E-02 0.450E-02
   -.268E+02 -.289E+02 0.158E+02   0.248E+02 0.285E+02 -.153E+02   0.212E+01 0.529E+00 -.421E+00   -.329E-02 0.207E-02 0.147E-02
   -.255E+02 0.296E+02 0.149E+02   0.236E+02 -.291E+02 -.145E+02   0.207E+01 -.512E+00 -.359E+00   -.388E-02 -.264E-02 0.265E-02
   -.267E+02 -.283E+02 0.160E+02   0.246E+02 0.279E+02 -.156E+02   0.210E+01 0.522E+00 -.414E+00   -.563E-03 0.374E-02 0.331E-02
   -.253E+02 0.296E+02 0.154E+02   0.233E+02 -.292E+02 -.150E+02   0.207E+01 -.508E+00 -.375E+00   -.578E-02 -.472E-02 0.489E-03
   -.269E+02 -.284E+02 0.151E+02   0.249E+02 0.280E+02 -.147E+02   0.210E+01 0.523E+00 -.400E+00   -.415E-02 0.306E-03 0.293E-02
   -.249E+02 0.314E+02 0.161E+02   0.229E+02 -.310E+02 -.157E+02   0.204E+01 -.502E+00 -.396E+00   -.398E-02 -.113E-02 0.618E-03
   -.248E+02 -.311E+02 0.152E+02   0.228E+02 0.307E+02 -.148E+02   0.203E+01 0.497E+00 -.377E+00   -.343E-02 -.297E-03 0.206E-03
   -.251E+02 0.313E+02 0.153E+02   0.231E+02 -.309E+02 -.149E+02   0.203E+01 -.508E+00 -.380E+00   -.533E-02 -.235E-02 0.366E-02
   -.250E+02 -.314E+02 0.161E+02   0.231E+02 0.310E+02 -.157E+02   0.204E+01 0.503E+00 -.398E+00   -.372E-02 0.102E-02 0.691E-03
   -.248E+02 0.311E+02 0.152E+02   0.228E+02 -.307E+02 -.148E+02   0.203E+01 -.496E+00 -.377E+00   -.327E-02 0.513E-03 0.947E-03
   -.251E+02 -.312E+02 0.153E+02   0.231E+02 0.309E+02 -.149E+02   0.203E+01 0.507E+00 -.380E+00   -.562E-02 0.236E-02 0.395E-02
   -.266E+02 0.282E+02 0.160E+02   0.246E+02 -.278E+02 -.156E+02   0.210E+01 -.520E+00 -.414E+00   -.435E-03 -.341E-02 0.337E-02
   -.252E+02 -.296E+02 0.154E+02   0.232E+02 0.292E+02 -.150E+02   0.207E+01 0.505E+00 -.374E+00   -.588E-02 0.474E-02 0.960E-03
   -.269E+02 0.284E+02 0.151E+02   0.249E+02 -.280E+02 -.147E+02   0.210E+01 -.521E+00 -.399E+00   -.443E-02 -.219E-03 0.321E-02
   -.249E+02 -.297E+02 0.152E+02   0.230E+02 0.293E+02 -.148E+02   0.204E+01 0.504E+00 -.357E+00   -.228E-03 0.566E-02 0.381E-02
   -.268E+02 0.289E+02 0.157E+02   0.248E+02 -.285E+02 -.153E+02   0.212E+01 -.528E+00 -.422E+00   -.323E-02 -.218E-02 0.982E-03
   -.255E+02 -.296E+02 0.149E+02   0.235E+02 0.292E+02 -.145E+02   0.207E+01 0.511E+00 -.360E+00   -.389E-02 0.245E-02 0.263E-02
   -.249E+02 0.296E+02 0.151E+02   0.230E+02 -.292E+02 -.148E+02   0.204E+01 -.505E+00 -.359E+00   -.591E-03 -.562E-02 0.456E-02
   -.268E+02 -.289E+02 0.157E+02   0.248E+02 0.284E+02 -.153E+02   0.212E+01 0.528E+00 -.421E+00   -.328E-02 0.211E-02 0.162E-02
   -.255E+02 0.295E+02 0.149E+02   0.236E+02 -.291E+02 -.145E+02   0.207E+01 -.512E+00 -.359E+00   -.374E-02 -.249E-02 0.246E-02
   -.266E+02 -.283E+02 0.160E+02   0.246E+02 0.279E+02 -.156E+02   0.210E+01 0.523E+00 -.414E+00   -.381E-03 0.371E-02 0.334E-02
   -.253E+02 0.296E+02 0.154E+02   0.233E+02 -.292E+02 -.150E+02   0.207E+01 -.507E+00 -.376E+00   -.570E-02 -.473E-02 0.544E-03
   -.269E+02 -.284E+02 0.152E+02   0.249E+02 0.280E+02 -.147E+02   0.210E+01 0.524E+00 -.400E+00   -.416E-02 0.161E-03 0.279E-02
   -.249E+02 0.314E+02 0.161E+02   0.229E+02 -.310E+02 -.157E+02   0.204E+01 -.502E+00 -.397E+00   -.418E-02 -.124E-02 0.589E-03
   -.248E+02 -.311E+02 0.152E+02   0.228E+02 0.307E+02 -.148E+02   0.203E+01 0.496E+00 -.377E+00   -.334E-02 -.443E-03 0.418E-03
   -.250E+02 0.313E+02 0.153E+02   0.231E+02 -.309E+02 -.149E+02   0.203E+01 -.506E+00 -.380E+00   -.545E-02 -.238E-02 0.393E-02
   -.250E+02 -.314E+02 0.161E+02   0.230E+02 0.310E+02 -.157E+02   0.204E+01 0.503E+00 -.397E+00   -.377E-02 0.865E-03 0.614E-03
   -.248E+02 0.311E+02 0.152E+02   0.228E+02 -.307E+02 -.148E+02   0.203E+01 -.495E+00 -.377E+00   -.346E-02 0.561E-03 0.102E-02
   -.250E+02 -.313E+02 0.153E+02   0.231E+02 0.309E+02 -.149E+02   0.203E+01 0.508E+00 -.380E+00   -.593E-02 0.240E-02 0.410E-02
   -.266E+02 0.282E+02 0.160E+02   0.246E+02 -.278E+02 -.156E+02   0.210E+01 -.520E+00 -.413E+00   -.304E-03 -.320E-02 0.334E-02
   -.252E+02 -.297E+02 0.154E+02   0.232E+02 0.292E+02 -.150E+02   0.207E+01 0.506E+00 -.374E+00   -.585E-02 0.495E-02 0.621E-03
   -.269E+02 0.284E+02 0.151E+02   0.249E+02 -.280E+02 -.147E+02   0.210E+01 -.521E+00 -.399E+00   -.447E-02 -.342E-03 0.318E-02
   -.249E+02 -.297E+02 0.152E+02   0.230E+02 0.293E+02 -.148E+02   0.204E+01 0.503E+00 -.357E+00   -.396E-03 0.582E-02 0.415E-02
   -.268E+02 0.289E+02 0.157E+02   0.248E+02 -.285E+02 -.153E+02   0.212E+01 -.528E+00 -.422E+00   -.325E-02 -.224E-02 0.896E-03
   -.254E+02 -.296E+02 0.149E+02   0.235E+02 0.292E+02 -.145E+02   0.207E+01 0.511E+00 -.359E+00   -.389E-02 0.239E-02 0.272E-02
   -.786E+02 0.203E+02 -.972E+02   0.104E+03 -.307E+02 0.106E+03   -.255E+02 0.104E+02 -.880E+01   -.193E-02 -.629E-02 -.307E-03
   0.878E+02 0.939E+02 0.637E+02   -.114E+03 -.977E+02 -.793E+02   0.259E+02 0.395E+01 0.156E+02   -.136E-02 0.541E-02 0.407E-02
   -.785E+02 -.199E+02 -.965E+02   0.104E+03 0.306E+02 0.105E+03   -.253E+02 -.107E+02 -.867E+01   -.311E-02 0.428E-02 -.564E-02
   0.868E+02 -.932E+02 0.637E+02   -.113E+03 0.971E+02 -.794E+02   0.258E+02 -.392E+01 0.157E+02   -.292E-02 -.725E-02 0.307E-02
   -.105E+03 0.442E+01 0.610E+02   0.118E+03 0.119E+02 -.765E+02   -.132E+02 -.164E+02 0.154E+02   0.177E-02 -.613E-02 0.497E-03
   -.105E+03 -.449E+01 0.619E+02   0.118E+03 -.118E+02 -.776E+02   -.131E+02 0.164E+02 0.157E+02   0.264E-02 0.608E-02 0.192E-02
   0.114E+03 -.549E+02 -.384E+02   -.127E+03 0.586E+02 0.626E+02   0.134E+02 -.374E+01 -.243E+02   0.606E-02 -.523E-02 -.371E-02
   0.114E+03 0.559E+02 -.384E+02   -.128E+03 -.596E+02 0.626E+02   0.133E+02 0.377E+01 -.243E+02   0.665E-02 0.385E-02 0.207E-02
   -.785E+02 0.205E+02 -.967E+02   0.104E+03 -.310E+02 0.105E+03   -.255E+02 0.106E+02 -.871E+01   -.330E-02 -.639E-02 -.108E-01
   0.874E+02 0.937E+02 0.636E+02   -.113E+03 -.976E+02 -.792E+02   0.259E+02 0.400E+01 0.157E+02   0.602E-03 0.143E-01 0.740E-02
   -.780E+02 -.199E+02 -.976E+02   0.103E+03 0.304E+02 0.106E+03   -.253E+02 -.106E+02 -.865E+01   -.623E-02 0.392E-02 -.159E-02
   0.870E+02 -.932E+02 0.640E+02   -.113E+03 0.971E+02 -.796E+02   0.259E+02 -.397E+01 0.157E+02   -.791E-03 -.486E-02 0.174E-02
   -.105E+03 0.466E+01 0.615E+02   0.118E+03 0.116E+02 -.771E+02   -.131E+02 -.163E+02 0.155E+02   0.178E-02 -.642E-02 0.578E-03
   -.105E+03 -.438E+01 0.614E+02   0.118E+03 -.119E+02 -.771E+02   -.131E+02 0.163E+02 0.156E+02   -.752E-02 -.783E-03 0.354E-02
   0.114E+03 -.550E+02 -.386E+02   -.127E+03 0.587E+02 0.628E+02   0.134E+02 -.372E+01 -.243E+02   0.133E-01 -.733E-02 0.679E-02
   0.114E+03 0.558E+02 -.381E+02   -.127E+03 -.594E+02 0.623E+02   0.134E+02 0.370E+01 -.243E+02   0.479E-02 0.347E-02 -.344E-02
   -.785E+02 0.206E+02 -.974E+02   0.104E+03 -.310E+02 0.106E+03   -.255E+02 0.104E+02 -.873E+01   -.917E-02 -.485E-02 -.515E-02
   0.877E+02 0.938E+02 0.634E+02   -.114E+03 -.976E+02 -.790E+02   0.259E+02 0.396E+01 0.156E+02   -.437E-02 0.125E-01 0.505E-02
   -.784E+02 -.197E+02 -.974E+02   0.104E+03 0.303E+02 0.106E+03   -.254E+02 -.106E+02 -.872E+01   -.161E-02 0.493E-02 -.844E-03
   0.868E+02 -.924E+02 0.635E+02   -.113E+03 0.962E+02 -.792E+02   0.259E+02 -.394E+01 0.157E+02   0.361E-02 -.704E-02 0.476E-02
   -.105E+03 0.391E+01 0.606E+02   0.118E+03 0.124E+02 -.761E+02   -.132E+02 -.164E+02 0.155E+02   -.260E-02 -.628E-02 0.298E-02
   -.104E+03 -.436E+01 0.616E+02   0.118E+03 -.119E+02 -.773E+02   -.131E+02 0.164E+02 0.156E+02   -.297E-02 0.346E-02 0.190E-02
   0.113E+03 -.551E+02 -.386E+02   -.127E+03 0.588E+02 0.629E+02   0.134E+02 -.374E+01 -.243E+02   0.974E-02 -.778E-02 0.368E-02
   0.114E+03 0.557E+02 -.386E+02   -.127E+03 -.594E+02 0.628E+02   0.133E+02 0.374E+01 -.242E+02   0.712E-02 0.320E-02 0.334E-02
   -.788E+02 0.211E+02 -.980E+02   0.104E+03 -.314E+02 0.107E+03   -.254E+02 0.103E+02 -.873E+01   -.490E-02 -.685E-02 0.165E-02
   0.871E+02 0.927E+02 0.637E+02   -.113E+03 -.965E+02 -.794E+02   0.257E+02 0.384E+01 0.157E+02   -.363E-02 0.208E-02 0.372E-02
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   0.867E+02 0.932E+02 0.637E+02   -.113E+03 -.970E+02 -.794E+02   0.258E+02 0.391E+01 0.157E+02   -.289E-02 0.445E-02 0.204E-02
   -.786E+02 -.203E+02 -.972E+02   0.104E+03 0.307E+02 0.106E+03   -.255E+02 -.104E+02 -.880E+01   -.168E-02 0.652E-02 -.292E-02
   0.874E+02 -.937E+02 0.635E+02   -.113E+03 0.976E+02 -.791E+02   0.259E+02 -.401E+01 0.156E+02   0.500E-03 -.121E-01 0.721E-02
   -.105E+03 0.440E+01 0.614E+02   0.118E+03 0.119E+02 -.771E+02   -.131E+02 -.163E+02 0.156E+02   -.567E-02 -.790E-03 0.279E-02
   -.105E+03 -.437E+01 0.610E+02   0.119E+03 -.120E+02 -.765E+02   -.132E+02 0.164E+02 0.154E+02   0.317E-02 0.731E-02 -.148E-03
   0.114E+03 -.558E+02 -.384E+02   -.128E+03 0.596E+02 0.627E+02   0.133E+02 -.378E+01 -.243E+02   0.459E-02 -.342E-02 -.139E-03
   0.114E+03 0.550E+02 -.386E+02   -.127E+03 -.587E+02 0.628E+02   0.134E+02 0.372E+01 -.243E+02   0.113E-01 0.608E-02 0.595E-02
   0.632E+01 -.192E+02 -.163E+01   -.602E+01 0.179E+02 0.251E+01   -.289E+00 0.109E+01 -.905E+00   0.142E-02 -.121E-02 -.305E-03
   0.645E+01 0.198E+02 -.164E+01   -.615E+01 -.185E+02 0.246E+01   -.334E+00 -.112E+01 -.848E+00   0.358E-03 0.472E-04 -.135E-02
   0.605E+01 -.193E+02 -.175E+01   -.575E+01 0.180E+02 0.260E+01   -.304E+00 0.110E+01 -.850E+00   0.105E-02 -.184E-02 -.199E-02
   0.620E+01 0.196E+02 -.186E+01   -.596E+01 -.184E+02 0.268E+01   -.297E+00 -.110E+01 -.863E+00   0.169E-03 0.859E-03 -.107E-02
   0.614E+01 -.188E+02 -.195E+01   -.587E+01 0.176E+02 0.278E+01   -.276E+00 0.107E+01 -.850E+00   0.796E-03 -.195E-02 -.229E-02
   0.637E+01 0.195E+02 -.185E+01   -.610E+01 -.183E+02 0.268E+01   -.308E+00 -.109E+01 -.858E+00   0.102E-02 0.546E-03 -.136E-03
   0.669E+01 -.183E+02 -.186E+01   -.639E+01 0.171E+02 0.275E+01   -.325E+00 0.108E+01 -.941E+00   -.247E-03 0.107E-02 -.518E-03
   0.666E+01 0.185E+02 -.191E+01   -.634E+01 -.173E+02 0.276E+01   -.355E+00 -.109E+01 -.886E+00   0.535E-03 -.887E-03 0.285E-03
   0.669E+01 -.185E+02 -.188E+01   -.636E+01 0.173E+02 0.273E+01   -.359E+00 0.109E+01 -.890E+00   0.301E-03 0.121E-02 0.119E-03
   0.658E+01 0.185E+02 -.190E+01   -.630E+01 -.173E+02 0.277E+01   -.320E+00 -.109E+01 -.910E+00   -.993E-03 -.193E-02 -.294E-03
   0.656E+01 -.185E+02 -.190E+01   -.628E+01 0.173E+02 0.277E+01   -.318E+00 0.109E+01 -.916E+00   -.610E-03 0.183E-02 0.828E-05
   0.666E+01 0.183E+02 -.186E+01   -.637E+01 -.171E+02 0.275E+01   -.318E+00 -.108E+01 -.945E+00   -.439E-03 -.122E-02 -.955E-04
   0.641E+01 -.196E+02 -.186E+01   -.614E+01 0.183E+02 0.269E+01   -.316E+00 0.110E+01 -.853E+00   0.864E-03 -.366E-03 -.312E-03
   0.605E+01 0.192E+02 -.178E+01   -.575E+01 -.180E+02 0.262E+01   -.303E+00 -.110E+01 -.852E+00   0.615E-03 0.171E-02 -.173E-02
   0.642E+01 -.198E+02 -.165E+01   -.613E+01 0.185E+02 0.247E+01   -.334E+00 0.112E+01 -.847E+00   0.365E-03 -.237E-03 -.141E-02
   0.614E+01 0.188E+02 -.198E+01   -.587E+01 -.176E+02 0.281E+01   -.275E+00 -.107E+01 -.848E+00   0.113E-02 0.187E-02 -.169E-02
   0.621E+01 -.196E+02 -.186E+01   -.596E+01 0.184E+02 0.269E+01   -.299E+00 0.109E+01 -.868E+00   0.373E-03 -.563E-03 -.715E-03
   0.631E+01 0.191E+02 -.162E+01   -.602E+01 -.179E+02 0.250E+01   -.282E+00 -.109E+01 -.909E+00   0.129E-02 0.103E-02 -.104E-02
   0.631E+01 -.192E+02 -.161E+01   -.601E+01 0.179E+02 0.250E+01   -.289E+00 0.110E+01 -.912E+00   0.150E-02 -.126E-02 -.198E-03
   0.647E+01 0.198E+02 -.164E+01   -.617E+01 -.186E+02 0.246E+01   -.338E+00 -.112E+01 -.848E+00   0.392E-03 -.729E-05 -.146E-02
   0.605E+01 -.193E+02 -.178E+01   -.575E+01 0.180E+02 0.262E+01   -.301E+00 0.110E+01 -.846E+00   0.111E-02 -.174E-02 -.222E-02
   0.622E+01 0.196E+02 -.185E+01   -.597E+01 -.184E+02 0.267E+01   -.301E+00 -.110E+01 -.863E+00   0.210E-03 0.957E-03 -.904E-03
   0.615E+01 -.189E+02 -.195E+01   -.587E+01 0.176E+02 0.278E+01   -.278E+00 0.107E+01 -.852E+00   0.614E-03 -.181E-02 -.216E-02
   0.637E+01 0.196E+02 -.185E+01   -.610E+01 -.183E+02 0.269E+01   -.310E+00 -.109E+01 -.858E+00   0.120E-02 0.493E-03 -.212E-03
   0.668E+01 -.183E+02 -.188E+01   -.639E+01 0.171E+02 0.277E+01   -.326E+00 0.108E+01 -.938E+00   -.372E-03 0.886E-03 -.790E-03
   0.667E+01 0.185E+02 -.189E+01   -.635E+01 -.173E+02 0.275E+01   -.357E+00 -.109E+01 -.890E+00   0.461E-03 -.749E-03 0.318E-03
   0.669E+01 -.185E+02 -.185E+01   -.636E+01 0.173E+02 0.271E+01   -.356E+00 0.109E+01 -.895E+00   0.645E-04 0.162E-02 0.546E-03
   0.659E+01 0.185E+02 -.189E+01   -.631E+01 -.173E+02 0.276E+01   -.321E+00 -.109E+01 -.911E+00   -.862E-03 -.230E-02 -.918E-04
   0.655E+01 -.185E+02 -.188E+01   -.627E+01 0.173E+02 0.276E+01   -.316E+00 0.109E+01 -.919E+00   -.463E-03 0.168E-02 -.121E-03
   0.668E+01 0.183E+02 -.185E+01   -.639E+01 -.171E+02 0.274E+01   -.324E+00 -.108E+01 -.948E+00   -.374E-03 -.101E-02 -.257E-03
   0.639E+01 -.196E+02 -.182E+01   -.612E+01 0.183E+02 0.266E+01   -.312E+00 0.110E+01 -.860E+00   0.937E-03 -.205E-04 -.118E-03
   0.605E+01 0.193E+02 -.176E+01   -.575E+01 -.180E+02 0.261E+01   -.305E+00 -.111E+01 -.853E+00   0.920E-03 0.161E-02 -.165E-02
   0.645E+01 -.197E+02 -.164E+01   -.615E+01 0.185E+02 0.246E+01   -.342E+00 0.112E+01 -.848E+00   0.380E-03 -.778E-03 -.150E-02
   0.615E+01 0.189E+02 -.197E+01   -.587E+01 -.176E+02 0.281E+01   -.274E+00 -.107E+01 -.848E+00   0.936E-03 0.212E-02 -.215E-02
   0.621E+01 -.196E+02 -.186E+01   -.596E+01 0.184E+02 0.269E+01   -.300E+00 0.110E+01 -.872E+00   0.236E-03 -.492E-03 -.690E-03
   0.632E+01 0.191E+02 -.160E+01   -.603E+01 -.179E+02 0.248E+01   -.286E+00 -.109E+01 -.914E+00   0.111E-02 0.902E-03 -.585E-03
 -----------------------------------------------------------------------------------------------
   -.823E+02 -.150E-01 0.105E+03   -.103E-11 0.276E-11 -.171E-12   0.829E+02 0.212E-01 -.110E+03   -.833E-01 -.429E-03 0.212E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57142      3.56971      2.20707        -0.047915     -0.074915      0.060591
      4.49892      1.78753      4.73123        -0.022136      0.062593      0.044183
      1.70848      3.56693      7.08363        -0.016122     -0.056730      0.061470
      4.63747      1.78744      9.60954        -0.030457      0.061089      0.040507
      1.85064      3.56869     11.95897        -0.030245     -0.050587      0.055709
      4.77615      1.78868     14.48722         0.003787      0.053815      0.039071
      1.57584      8.92455      2.20562        -0.044163     -0.066322      0.021120
      4.50031      7.13981      4.73571        -0.020908      0.060687      0.041141
      1.71423      8.92452      7.08338        -0.011460     -0.070905      0.037498
      4.64093      7.13969      9.61148        -0.043513      0.072029      0.024865
      1.85379      8.92452     11.96019        -0.021444     -0.059695      0.040859
      4.77934      7.13974     14.48935        -0.011554      0.071200      0.035655
      1.57251     14.27693      2.20388        -0.031288     -0.057860      0.038246
      4.49696     12.49553      4.73448        -0.031689      0.048513      0.056022
      1.71114     14.27574      7.08146         0.003551     -0.053426      0.037386
      4.63632     12.49466      9.61296        -0.044039      0.072679      0.060155
      1.85244     14.27708     11.95570        -0.018843     -0.064453      0.046313
      4.77341     12.49731     14.48931        -0.018436      0.056191      0.060083
      7.28289      3.56964      2.38831        -0.047852     -0.071541      0.061822
     10.21040      1.78756      4.91247        -0.019391      0.058162      0.045329
      7.41996      3.56690      7.26501        -0.015404     -0.055097      0.060786
     10.34897      1.78750      9.79079        -0.030752      0.060880      0.041762
      7.56217      3.56872     12.14026        -0.030262     -0.051010      0.054452
     10.48767      1.78872     14.66861         0.002813      0.053861      0.036919
      7.28735      8.92451      2.38692        -0.045567     -0.067274      0.019605
     10.21182      7.13983      4.91698        -0.020800      0.060016      0.041877
      7.42571      8.92456      7.26464        -0.011483     -0.070514      0.038024
     10.35247      7.13978      9.79279        -0.043284      0.070394      0.025760
      7.56529      8.92454     12.14141        -0.021436     -0.059808      0.043037
     10.49088      7.13980     14.67060        -0.014022      0.070196      0.036274
      7.28398     14.27693      2.38523        -0.030371     -0.057810      0.038589
     10.20842     12.49549      4.91587        -0.031417      0.050156      0.052896
      7.42255     14.27573      7.26273         0.005591     -0.052344      0.039096
     10.34788     12.49463      9.79418        -0.045046      0.072470      0.061943
      7.56398     14.27704     12.13702        -0.020050     -0.062706      0.045097
     10.48492     12.49724     14.67057        -0.018434      0.056940      0.062154
      1.45083      3.73951      3.98183        -0.000522     -0.006728     -0.007999
      1.58034      1.82789      1.80958        -0.052584      0.125495      0.036990
      4.22650      1.62280      1.63060         0.070270      0.014332     -0.014263
      4.51248      3.52813      4.33353        -0.031018     -0.081815      0.025144
     11.39581      0.55752      4.52593         0.053753     -0.035251     -0.042837
      2.75923      4.79388      1.81220         0.058930      0.059410     -0.027543
      0.11791      4.21726      1.37609         0.032012     -0.057377     -0.000502
      3.04553      1.14033      3.90425        -0.009903      0.040826     -0.008954
      1.58559      3.73524      8.85873         0.017576     -0.012050     -0.010771
      1.71913      1.82493      6.68355        -0.032713      0.138309      0.043909
      4.36752      1.62024      6.50351         0.051571      0.017346      0.026367
      4.64926      3.52810      9.21346        -0.039312     -0.085759      0.028433
     11.53337      0.55727      9.40197         0.055753     -0.046306     -0.035351
      2.89716      4.79276      6.69033         0.042743      0.056718     -0.014671
      0.25598      4.21579      6.25300         0.020535     -0.051611      0.001804
      3.18393      1.14226      8.77984         0.007647      0.049263     -0.012320
      1.72885      3.73971     13.73324         0.017153     -0.021873     -0.004308
      1.86061      1.82682     11.56077        -0.044957      0.129929      0.034204
      4.50845      1.62060     11.38247         0.059401      0.016385      0.001091
      4.79086      3.53043     14.08746        -0.036177     -0.122393      0.036999
     11.67527      0.55860     14.27944         0.024389     -0.025985     -0.015256
      3.03974      4.79367     11.56505         0.033401      0.053588     -0.021134
      0.39470      4.21745     11.13209         0.036180     -0.050868     -0.021068
      3.32466      1.14191     13.65615        -0.000663      0.048683      0.003802
      1.45220      9.09872      3.97701         0.040498     -0.052470      0.031898
      1.59275      7.18481      1.80772        -0.051946      0.076846      0.029573
      4.23722      6.96728      1.63231         0.053589      0.050145     -0.007430
      4.51842      8.87913      4.33629        -0.046095     -0.068898      0.027696
     11.40250      5.91662      4.52644         0.052533     -0.066492     -0.031907
      2.76353     10.14965      1.81412         0.062297      0.063317     -0.031380
      0.12356      9.57910      1.37685         0.014586     -0.052720     -0.002072
      3.05063      6.48473      3.90557        -0.002045      0.043686      0.001187
      1.59078      9.09719      8.85680         0.050827     -0.050592     -0.008528
      1.72976      7.18322      6.68393        -0.034060      0.106662      0.043576
      4.37586      6.96598      6.50778         0.035098      0.047326      0.027636
      4.65747      8.87934      9.21365        -0.045966     -0.070524      0.029947
     11.54005      5.91470      9.40170         0.065363     -0.067218     -0.033431
      2.90586     10.14838      6.69151         0.029454      0.024111     -0.020984
      0.26467      9.57975      6.25191         0.014852     -0.054308      0.020169
      3.18874      6.48551      8.78300         0.009477      0.049915     -0.007496
      1.72939      9.09843     13.73223         0.035688     -0.047110      0.026514
      1.87183      7.18524     11.56101        -0.046482      0.067612      0.027800
      4.51710      6.96603     11.38283         0.037817      0.049959      0.035711
      4.79481      8.88093     14.08972        -0.034875     -0.104857      0.041870
     11.68250      5.91594     14.27900         0.030662     -0.021091     -0.024126
      3.04452     10.14758     11.56932         0.052279      0.069084     -0.028237
      0.40409      9.57965     11.13008        -0.002203     -0.043366      0.000013
      3.32977      6.48446     13.65789         0.014708      0.054578      0.019857
      1.44326     14.44378      3.97676         0.063190     -0.016874      0.000548
      1.58461     12.53639      1.80764        -0.041404      0.085963      0.026510
      4.23222     12.32855      1.63381         0.019379      0.013363     -0.007970
      4.50718     14.23721      4.33642        -0.046410     -0.125189      0.033641
     11.39769     11.27078      4.52174         0.033500     -0.052732     -0.020491
      2.75701     15.50719      1.81477         0.052719      0.045041     -0.034378
      0.11881     14.92225      1.37416         0.011007     -0.050482     -0.009712
      3.04112     11.84663      3.90734         0.037928      0.051765     -0.018708
      1.58012     14.44173      8.85505         0.072055     -0.013594     -0.010151
      1.72591     12.53418      6.68166        -0.037034      0.118418      0.036352
      4.37531     12.32442      6.50864         0.014947      0.021231     -0.001255
      4.64553     14.23649      9.21568        -0.050299     -0.124380      0.037815
     11.53597     11.27059      9.39892         0.055327     -0.060966     -0.024281
      2.89869     15.50566      6.69220         0.027671      0.028412     -0.015920
      0.25964     14.92240      6.25050        -0.002748     -0.047129      0.002210
      3.18280     11.84685      8.78210         0.031556      0.057241     -0.005631
      1.72119     14.44427     13.72801         0.050862     -0.017252      0.027163
      1.86624     12.53639     11.55802        -0.032406      0.082687      0.023216
      4.51619     12.32446     11.38767        -0.004849      0.005767     -0.006221
      4.78429     14.23915     14.08964        -0.031963     -0.133598      0.043004
     11.67353     11.27163     14.27706         0.044765     -0.057154     -0.016405
      3.03808     15.50682     11.56909         0.053812      0.033074     -0.044458
      0.39907     14.92441     11.12895        -0.009776     -0.039916     -0.009872
      3.32082     11.84832     13.65881         0.020674      0.051496     -0.000104
      7.16239      3.73950      4.16309        -0.002191     -0.006468     -0.006744
      7.29189      1.82796      1.99095        -0.053683      0.122526      0.035704
      9.93790      1.62276      1.81191         0.072190      0.015063     -0.014453
     10.22409      3.52803      4.51486        -0.033456     -0.079699      0.023350
      5.68430      0.55758      4.34466         0.055018     -0.036569     -0.043627
      8.47065      4.79386      1.99354         0.059341      0.060067     -0.027694
      5.82938      4.21723      1.55735         0.032190     -0.057505     -0.000737
      8.75706      1.14035      4.08549        -0.010678      0.040463     -0.008211
      7.29700      3.73526      9.03998         0.016868     -0.011572     -0.008413
      7.43060      1.82503      6.86488        -0.031794      0.135792      0.043770
     10.07907      1.62018      6.68477         0.051053      0.017875      0.026152
     10.36080      3.52812      9.39475        -0.039878     -0.085755      0.027757
      5.82189      0.55722      9.22062         0.055122     -0.045903     -0.035007
      8.60869      4.79268      6.87165         0.042724      0.058027     -0.014662
      5.96750      4.21583      6.43438         0.019919     -0.051874      0.002048
      8.89546      1.14220      8.96115         0.007211      0.049756     -0.012720
      7.44035      3.73970     13.91443         0.017046     -0.021655     -0.002098
      7.57208      1.82692     11.74203        -0.044557      0.127692      0.034262
     10.21982      1.62069     11.56373         0.059349      0.015910      0.000931
     10.50234      3.53049     14.26887        -0.037227     -0.123420      0.036650
      5.96379      0.55862     14.09813         0.025162     -0.027821     -0.014853
      8.75123      4.79365     11.74630         0.033581      0.054364     -0.021039
      6.10621      4.21748     11.31347         0.034984     -0.050049     -0.024511
      9.03609      1.14201     13.83745        -0.000016      0.048344      0.003339
      7.16362      9.09876      4.15822         0.041225     -0.052697      0.033117
      7.30419      7.18476      1.98906        -0.051771      0.077352      0.029699
      9.94867      6.96725      1.81361         0.054399      0.050805     -0.008890
     10.23000      8.87905      4.51765        -0.046542     -0.067192      0.027005
      5.69104      5.91663      4.34523         0.052694     -0.068895     -0.031300
      8.47499     10.14957      1.99544         0.063187      0.065824     -0.031492
      5.83502      9.57911      1.55818         0.014811     -0.052704     -0.003050
      8.76219      6.48471      4.08683        -0.002591      0.043876      0.003168
      7.30238      9.09717      9.03803         0.046575     -0.048918     -0.005957
      7.44126      7.18336      6.86525        -0.032841      0.103040      0.043248
     10.08738      6.96607      6.68903         0.033903      0.046323      0.028088
     10.36908      8.87945      9.39498        -0.048873     -0.073003      0.029289
      5.82856      5.91471      9.22035         0.065774     -0.067968     -0.033316
      8.61737     10.14833      6.87281         0.030019      0.024192     -0.021600
      5.97616      9.57971      6.43321         0.014028     -0.053604      0.017854
      8.90029      6.48551      8.96429         0.009667      0.050052     -0.008884
      7.44088      9.09844     13.91346         0.032959     -0.045930      0.027539
      7.58337      7.18536     11.74232        -0.045411      0.064566      0.027380
     10.22864      6.96596     11.56422         0.038444      0.050747      0.033548
     10.50641      8.88098     14.27104        -0.036317     -0.105685      0.041068
      5.97106      5.91598     14.09763         0.030195     -0.023231     -0.022917
      8.75593     10.14760     11.75068         0.053406      0.069903     -0.029382
      6.11561      9.57972     11.31143        -0.003976     -0.043052     -0.003132
      9.04120      6.48443     13.83917         0.016540      0.055363      0.021645
      7.15476     14.44374      4.15807         0.060586     -0.015285      0.001728
      7.29613     12.53643      1.98896        -0.042335      0.085315      0.025834
      9.94371     12.32854      1.81520         0.019947      0.013370     -0.010997
     10.21869     14.23728      4.51759        -0.045809     -0.128356      0.035350
      5.68614     11.27083      4.34039         0.034789     -0.055207     -0.020226
      8.46853     15.50715      1.99608         0.052164      0.044525     -0.034644
      5.83032     14.92221      1.55546         0.010350     -0.050093     -0.009131
      8.75259     11.84658      4.08862         0.038518      0.051986     -0.018067
      7.29161     14.44177      9.03642         0.072876     -0.014615     -0.012692
      7.43749     12.53413      6.86303        -0.039225      0.119649      0.035023
     10.08676     12.32438      6.68997         0.016571      0.021801     -0.001487
     10.35716     14.23647      9.39704        -0.052960     -0.125252      0.036404
      5.82447     11.27067      9.21763         0.055133     -0.064589     -0.023317
      8.61020     15.50571      6.87353         0.026103      0.027470     -0.015822
      5.97110     14.92242      6.43172        -0.002635     -0.046952      0.004061
      8.89430     11.84689      8.96332         0.032385      0.057269     -0.003082
      7.43271     14.44428     13.90925         0.050166     -0.016841      0.028949
      7.57773     12.53649     11.73930        -0.031887      0.080015      0.023191
     10.22765     12.32449     11.56900        -0.004237      0.005926     -0.008238
     10.49578     14.23917     14.27101        -0.033430     -0.135531      0.042275
      5.96195     11.27170     14.09575         0.045461     -0.059842     -0.015883
      8.74957     15.50678     11.75036         0.054360      0.034636     -0.043944
      6.11060     14.92444     11.31025        -0.009908     -0.040216     -0.009208
      9.03233     11.84828     13.84002         0.021131      0.052101      0.003179
     11.52658      4.37736      5.01924         0.005934     -0.104723     -0.049330
      2.88601      0.98068      2.30861        -0.045151      0.088390     -0.049663
     11.66457      4.37658      9.89756        -0.008391     -0.109261     -0.030458
      3.02657      0.98046      7.18409        -0.053150      0.065015     -0.065445
     11.80628      4.37731     14.77244        -0.008249     -0.098054     -0.042845
      3.16670      0.98072     12.06064        -0.044279      0.091588     -0.041529
     11.53051      9.73357      5.01912        -0.034957     -0.073602     -0.079604
      2.89315      6.33045      2.30974        -0.039935      0.090347     -0.053623
     11.66955      9.73401      9.89686        -0.038442     -0.090919     -0.056279
      3.03119      6.33042      7.18707        -0.048911      0.070647     -0.069651
     11.80764      9.73411     14.77395        -0.046776     -0.074191     -0.067196
      3.17245      6.33094     12.06249        -0.031948      0.071797     -0.081766
     11.52465     15.08358      5.01756        -0.048034     -0.087984     -0.041870
      2.88821     11.68764      2.31026        -0.010233      0.108005     -0.032188
     11.66283     15.08388      9.89585        -0.050721     -0.090154     -0.049040
      3.02960     11.68698      7.18538        -0.005408      0.096408     -0.042431
     11.80318     15.08381     14.77139        -0.053939     -0.067025     -0.065912
      3.16858     11.68685     12.06240         0.007975      0.105709     -0.050500
      5.81514      4.37724      4.83806         0.004206     -0.101515     -0.053784
      8.59749      0.98061      2.48988        -0.045538      0.088878     -0.048583
      5.95298      4.37662      9.71627        -0.007075     -0.111321     -0.028824
      8.73808      0.98054      7.36538        -0.054112      0.067326     -0.064891
      6.09483      4.37728     14.59110        -0.009837     -0.096306     -0.044245
      8.87812      0.98069     12.24194        -0.043776      0.093132     -0.041368
      5.81898      9.73355      4.83776        -0.037337     -0.071696     -0.079669
      8.60465      6.33047      2.49107        -0.041312      0.088763     -0.055966
      5.95798      9.73397      9.71555        -0.036487     -0.089967     -0.057883
      8.74268      6.33037      7.36831        -0.048343      0.072809     -0.068197
      6.09604      9.73411     14.59267        -0.044909     -0.074493     -0.068862
      8.88398      6.33091     12.24379        -0.033627      0.072923     -0.081964
      5.81306     15.08367      4.83626        -0.044737     -0.090767     -0.043399
      8.59967     11.68764      2.49154        -0.009403      0.106255     -0.031314
      5.95135     15.08383      9.71457        -0.053502     -0.090081     -0.049858
      8.74110     11.68691      7.36665        -0.005709      0.096661     -0.042039
      6.09173     15.08380     14.59014        -0.055138     -0.066677     -0.069083
      8.88006     11.68686     12.24369         0.007366      0.106118     -0.052738
 -----------------------------------------------------------------------------------
    total drift:                                0.528729      0.005809     -4.253903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.92339349 eV

  energy  without entropy=    -2067.92339349  energy(sigma->0) =    -2067.92339349

 d Force = 0.4971449E-01[ 0.382E-01, 0.612E-01]  d Energy = 0.4882369E-01 0.891E-03
 d Force =-0.2200704E+02[-0.220E+02,-0.220E+02]  d Ewald  =-0.2828302E+02 0.628E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8764: real time      2.8778


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.048824  1 .order   -0.049791   -0.060764   -0.038819
  (g-gl).g = 0.196E+00      g.g   = 0.170E+00  gl.gl    = 0.278E+00
 g(Force)  = 0.140E+00   g(Stress)= 0.304E-01 ortho     =-0.109E-01
 gamma     =   0.70437
 trial     =   0.37444
 opt step  =   1.03682  (harmonic =   1.03682) maximal distance =0.01841694
 next E    = -2067.958696   (d E  =  -0.08413)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.1210
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23616.94 KBytes
  max/ min on nodes  :       5904.38       5904.09

    ORTHCH:  cpu time      0.8517: real time      0.8527
     LOOP+:  cpu time    131.7825: real time    132.0795


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1103: real time      1.1107
    SETDIJ:  cpu time      1.7532: real time      1.7543
     EDDAV:  cpu time     12.1502: real time     12.1569
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.3538: real time      0.3538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.3724: real time     15.3806

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1381355E+00  (-0.5304896E+01)
 number of electron    1296.0000119 magnetization     144.0000018
 augmentation part      230.4665788 magnetization     101.4456040

 Broyden mixing:
  rms(total) = 0.31184E+00    rms(broyden)= 0.31122E+00
  rms(prec ) = 0.31695E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29026.78616310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5327.81510630
  PAW double counting   =    189792.64170067  -190667.11253288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7961.55779011
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.78522190 eV

  energy without entropy =    -2067.78522190  energy(sigma->0) =    -2067.78522190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1245: real time      1.1375
    SETDIJ:  cpu time      1.7543: real time      1.7553
    EDDIAG:  cpu time      2.3579: real time      2.3606
  RMM-DIIS:  cpu time      8.4203: real time      8.4273
    ORTHCH:  cpu time      0.6818: real time      0.6823
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3533: real time      0.3564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6942: real time     14.7215

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1206473E+00  (-0.1147262E+00)
 number of electron    1296.0000119 magnetization     144.0000018
 augmentation part      230.6271156 magnetization     101.4267761

 Broyden mixing:
  rms(total) = 0.21179E+00    rms(broyden)= 0.21171E+00
  rms(prec ) = 0.21569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29037.63777207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.68426981
  PAW double counting   =    190048.99629810  -190922.96827471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7952.19484758
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.90586924 eV

  energy without entropy =    -2067.90586924  energy(sigma->0) =    -2067.90586924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1247: real time      1.1396
    SETDIJ:  cpu time      1.7552: real time      1.7560
    EDDIAG:  cpu time      2.3835: real time      2.3851
  RMM-DIIS:  cpu time      8.5852: real time      8.5923
    ORTHCH:  cpu time      0.6597: real time      0.6605
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3444: real time      0.3444
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8548: real time     14.8802

 eigenvalue-minimisations  :  3674
 total energy-change (2. order) :-0.4268172E-01  (-0.2390849E-01)
 number of electron    1296.0000119 magnetization     144.0000019
 augmentation part      230.3921933 magnetization     101.4503868

 Broyden mixing:
  rms(total) = 0.15486E+00    rms(broyden)= 0.15482E+00
  rms(prec ) = 0.15796E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5800
  0.7676  0.3924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29042.02063350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.58327852
  PAW double counting   =    190104.70981883  -190979.43920918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.99626285
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94855096 eV

  energy without entropy =    -2067.94855096  energy(sigma->0) =    -2067.94855096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1383
    SETDIJ:  cpu time      1.7512: real time      1.7520
    EDDIAG:  cpu time      2.3786: real time      2.3805
  RMM-DIIS:  cpu time      8.9767: real time      8.9848
    ORTHCH:  cpu time      0.6691: real time      0.6698
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3492: real time      0.3493
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2510: real time     15.2772

 eigenvalue-minimisations  :  3853
 total energy-change (2. order) :-0.1081501E-02  (-0.4416505E-02)
 number of electron    1296.0000119 magnetization     144.0000020
 augmentation part      230.5196490 magnetization     101.4163063

 Broyden mixing:
  rms(total) = 0.81637E-01    rms(broyden)= 0.81613E-01
  rms(prec ) = 0.84202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  1.0078  0.6860  0.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29043.20582785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.88093895
  PAW double counting   =    190117.75442714  -190992.06032194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.53330598
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94963246 eV

  energy without entropy =    -2067.94963246  energy(sigma->0) =    -2067.94963246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1378
    SETDIJ:  cpu time      1.7586: real time      1.7595
    EDDIAG:  cpu time      2.3956: real time      2.3974
  RMM-DIIS:  cpu time      8.7552: real time      8.7626
    ORTHCH:  cpu time      0.7352: real time      0.7365
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3542: real time      0.3542
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.1232: real time     15.1506

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.5826891E-04  (-0.1269851E-02)
 number of electron    1296.0000119 magnetization     144.0000021
 augmentation part      230.4362092 magnetization     101.4236663

 Broyden mixing:
  rms(total) = 0.57849E-01    rms(broyden)= 0.57833E-01
  rms(prec ) = 0.59160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8272
  1.4894  0.9007  0.6008  0.3177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29044.35994365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.74322643
  PAW double counting   =    190111.99435081  -190986.50653161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.03524993
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94969073 eV

  energy without entropy =    -2067.94969073  energy(sigma->0) =    -2067.94969073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1377
    SETDIJ:  cpu time      1.7530: real time      1.7539
    EDDIAG:  cpu time      2.4068: real time      2.4088
  RMM-DIIS:  cpu time      8.5586: real time      8.5658
    ORTHCH:  cpu time      0.6813: real time      0.6824
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3492: real time      0.3492
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.8721: real time     14.9006

 eigenvalue-minimisations  :  3646
 total energy-change (2. order) : 0.3049920E-03  (-0.5346101E-03)
 number of electron    1296.0000119 magnetization     144.0000022
 augmentation part      230.4748700 magnetization     101.4132683

 Broyden mixing:
  rms(total) = 0.25191E-01    rms(broyden)= 0.25168E-01
  rms(prec ) = 0.25650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9523
  1.9265  1.2193  0.7387  0.5636  0.3132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29044.20560364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.79855721
  PAW double counting   =    190091.13807635  -190965.46712803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.42774485
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94938574 eV

  energy without entropy =    -2067.94938574  energy(sigma->0) =    -2067.94938574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1241: real time      1.1386
    SETDIJ:  cpu time      1.7721: real time      1.7742
    EDDIAG:  cpu time      2.3664: real time      2.3684
  RMM-DIIS:  cpu time      8.4853: real time      8.4930
    ORTHCH:  cpu time      0.6658: real time      0.6665
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3459: real time      0.3460
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.7623: real time     14.7896

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.1945155E-03  (-0.1916497E-03)
 number of electron    1296.0000119 magnetization     144.0000022
 augmentation part      230.4627890 magnetization     101.4130759

 Broyden mixing:
  rms(total) = 0.15300E-01    rms(broyden)= 0.15266E-01
  rms(prec ) = 0.15427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9707
  2.2051  1.3315  0.8453  0.6425  0.3116  0.4879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29044.13295719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.75554701
  PAW double counting   =    190078.05946010  -190952.33973126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.50635613
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94958025 eV

  energy without entropy =    -2067.94958025  energy(sigma->0) =    -2067.94958025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1222: real time      1.1381
    SETDIJ:  cpu time      1.7576: real time      1.7585
    EDDIAG:  cpu time      2.3959: real time      2.3978
  RMM-DIIS:  cpu time      7.9472: real time      7.9546
    ORTHCH:  cpu time      0.6456: real time      0.6463
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3483: real time      0.3483
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     14.2194: real time     14.2464

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1259541E-03  (-0.5997486E-04)
 number of electron    1296.0000119 magnetization     144.0000023
 augmentation part      230.4609452 magnetization     101.4144011

 Broyden mixing:
  rms(total) = 0.82008E-02    rms(broyden)= 0.81397E-02
  rms(prec ) = 0.83187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9380
  2.3090  1.4009  0.8649  0.7088  0.5790  0.3113  0.3921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29044.16665587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.76296876
  PAW double counting   =    190075.35268802  -190949.65262907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.46053527
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94970621 eV

  energy without entropy =    -2067.94970621  energy(sigma->0) =    -2067.94970621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      1.1243: real time      1.1389
    SETDIJ:  cpu time      1.7572: real time      1.7582
    EDDIAG:  cpu time      2.3738: real time      2.3763
  RMM-DIIS:  cpu time      6.3417: real time      6.3471
    ORTHCH:  cpu time      0.6752: real time      0.6761
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.2729: real time     12.2973

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.4007200E-04  (-0.1190526E-04)
 number of electron    1296.0000119 magnetization     144.0000023
 augmentation part      230.4609452 magnetization     101.4144011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.99872682
  Ewald energy   TEWEN  =    -60142.08630417
  -Hartree energ DENC   =    -29044.14777929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.77364492
  PAW double counting   =    190075.17159587  -190949.44603899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.51562600
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.94974628 eV

  energy without entropy =    -2067.94974628  energy(sigma->0) =    -2067.94974628


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7114       2 -54.7109       3 -54.7139       4 -54.7121       5 -54.7130
       6 -54.7129       7 -54.7084       8 -54.7066       9 -54.7107      10 -54.7074
      11 -54.7066      12 -54.7108      13 -54.7122      14 -54.7125      15 -54.7132
      16 -54.7114      17 -54.7105      18 -54.7135      19 -54.7115      20 -54.7109
      21 -54.7138      22 -54.7124      23 -54.7128      24 -54.7134      25 -54.7084
      26 -54.7069      27 -54.7105      28 -54.7080      29 -54.7064      30 -54.7113
      31 -54.7124      32 -54.7127      33 -54.7128      34 -54.7117      35 -54.7104
      36 -54.7138      37 -76.9789      38 -76.9395      39 -76.9719      40 -76.9436
      41 -77.2989      42 -77.3012      43 -76.9200      44 -76.9005      45 -76.9835
      46 -76.9532      47 -76.9935      48 -76.9413      49 -77.2983      50 -77.3135
      51 -76.8933      52 -76.9135      53 -76.9988      54 -76.9465      55 -76.9815
      56 -76.9453      57 -77.3003      58 -77.3085      59 -76.8870      60 -76.8822
      61 -76.9920      62 -76.9445      63 -76.9701      64 -76.9473      65 -77.3129
      66 -77.3111      67 -76.8826      68 -76.8842      69 -76.9694      70 -76.9333
      71 -76.9846      72 -76.9435      73 -77.3111      74 -77.3135      75 -76.8854
      76 -76.8861      77 -76.9851      78 -76.9480      79 -76.9912      80 -76.9337
      81 -77.3154      82 -77.3121      83 -76.8847      84 -76.8837      85 -76.9817
      86 -76.9425      87 -76.9864      88 -76.9457      89 -77.3086      90 -77.2980
      91 -76.9127      92 -76.8866      93 -76.9725      94 -76.9456      95 -76.9968
      96 -76.9423      97 -77.3023      98 -77.2997      99 -76.8811     100 -76.9209
     101 -76.9924     102 -76.9416     103 -76.9823     104 -76.9549     105 -77.3141
     106 -77.2988     107 -76.9006     108 -76.8912     109 -76.9785     110 -76.9409
     111 -76.9726     112 -76.9435     113 -77.2995     114 -77.3017     115 -76.9189
     116 -76.9005     117 -76.9855     118 -76.9557     119 -76.9931     120 -76.9423
     121 -77.2970     122 -77.3138     123 -76.8933     124 -76.9133     125 -76.9997
     126 -76.9470     127 -76.9811     128 -76.9460     129 -77.2994     130 -77.3094
     131 -76.8867     132 -76.8798     133 -76.9923     134 -76.9454     135 -76.9687
     136 -76.9483     137 -77.3112     138 -77.3124     139 -76.8811     140 -76.8837
     141 -76.9685     142 -76.9336     143 -76.9832     144 -76.9447     145 -77.3097
     146 -77.3154     147 -76.8853     148 -76.8837     149 -76.9843     150 -76.9501
     151 -76.9905     152 -76.9343     153 -77.3144     154 -77.3139     155 -76.8830
     156 -76.8818     157 -76.9820     158 -76.9427     159 -76.9845     160 -76.9451
     161 -77.3090     162 -77.2984     163 -76.9115     164 -76.8863     165 -76.9719
     166 -76.9447     167 -76.9982     168 -76.9409     169 -77.3024     170 -77.2983
     171 -76.8802     172 -76.9199     173 -76.9935     174 -76.9426     175 -76.9801
     176 -76.9542     177 -77.3134     178 -77.2988     179 -76.9002     180 -76.8904
     181 -89.9445     182 -89.9302     183 -89.9411     184 -89.9211     185 -89.9128
     186 -89.9320     187 -89.9300     188 -89.9344     189 -89.9356     190 -89.9376
     191 -89.9385     192 -89.9319     193 -89.9335     194 -89.9399     195 -89.9291
     196 -89.9159     197 -89.9215     198 -89.9459     199 -89.9457     200 -89.9296
     201 -89.9420     202 -89.9219     203 -89.9138     204 -89.9336     205 -89.9302
     206 -89.9348     207 -89.9388     208 -89.9399     209 -89.9399     210 -89.9321
     211 -89.9329     212 -89.9398     213 -89.9282     214 -89.9137     215 -89.9225
     216 -89.9457



 E-fermi :   1.1528     XC(G=0): -10.3012     alpha+bet : -9.3127

 Fermi energy:         1.1528062894

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7028      1.00000
      2     -19.5597      1.00000
      3     -19.5507      1.00000
      4     -19.5375      1.00000
      5     -19.5269      1.00000
      6     -19.4625      1.00000
      7     -19.4624      1.00000
      8     -19.4218      1.00000
      9     -19.4111      1.00000
     10     -19.4034      1.00000
     11     -19.4029      1.00000
     12     -19.4025      1.00000
     13     -19.4017      1.00000
     14     -19.3913      1.00000
     15     -19.3909      1.00000
     16     -19.3792      1.00000
     17     -19.3790      1.00000
     18     -19.3501      1.00000
     19     -19.3498      1.00000
     20     -19.3206      1.00000
     21     -19.3200      1.00000
     22     -19.3094      1.00000
     23     -19.3092      1.00000
     24     -19.2864      1.00000
     25     -19.2856      1.00000
     26     -19.2790      1.00000
     27     -19.2785      1.00000
     28     -19.2680      1.00000
     29     -19.2544      1.00000
     30     -19.2531      1.00000
     31     -19.2470      1.00000
     32     -19.2419      1.00000
     33     -19.2348      1.00000
     34     -19.2279      1.00000
     35     -19.2278      1.00000
     36     -19.1906      1.00000
     37     -18.4011      1.00000
     38     -18.3938      1.00000
     39     -18.3829      1.00000
     40     -18.3793      1.00000
     41     -18.3775      1.00000
     42     -18.3756      1.00000
     43     -18.3143      1.00000
     44     -18.3066      1.00000
     45     -18.3065      1.00000
     46     -18.2994      1.00000
     47     -18.2993      1.00000
     48     -18.2983      1.00000
     49     -18.2979      1.00000
     50     -18.2950      1.00000
     51     -18.2948      1.00000
     52     -18.2782      1.00000
     53     -18.2778      1.00000
     54     -18.2737      1.00000
     55     -18.2734      1.00000
     56     -18.2634      1.00000
     57     -18.2581      1.00000
     58     -18.2284      1.00000
     59     -18.2278      1.00000
     60     -18.2194      1.00000
     61     -18.2184      1.00000
     62     -18.2149      1.00000
     63     -18.2141      1.00000
     64     -18.1715      1.00000
     65     -18.1713      1.00000
     66     -18.1601      1.00000
     67     -18.1597      1.00000
     68     -18.1176      1.00000
     69     -18.1169      1.00000
     70     -18.1101      1.00000
     71     -18.1014      1.00000
     72     -18.0940      1.00000
     73     -18.0937      1.00000
     74     -18.0686      1.00000
     75     -18.0495      1.00000
     76     -18.0494      1.00000
     77     -18.0473      1.00000
     78     -18.0471      1.00000
     79     -18.0255      1.00000
     80     -18.0202      1.00000
     81     -18.0172      1.00000
     82     -18.0097      1.00000
     83     -18.0090      1.00000
     84     -18.0048      1.00000
     85     -18.0025      1.00000
     86     -18.0023      1.00000
     87     -17.9997      1.00000
     88     -17.9997      1.00000
     89     -17.9959      1.00000
     90     -17.9937      1.00000
     91     -17.9934      1.00000
     92     -17.9856      1.00000
     93     -17.9843      1.00000
     94     -17.9840      1.00000
     95     -17.9808      1.00000
     96     -17.9783      1.00000
     97     -17.9776      1.00000
     98     -17.9701      1.00000
     99     -17.9694      1.00000
    100     -17.9666      1.00000
    101     -17.9660      1.00000
    102     -17.9659      1.00000
    103     -17.9622      1.00000
    104     -17.9619      1.00000
    105     -17.9579      1.00000
    106     -17.9577      1.00000
    107     -17.9527      1.00000
    108     -17.9526      1.00000
    109     -17.9520      1.00000
    110     -17.9515      1.00000
    111     -17.9501      1.00000
    112     -17.9494      1.00000
    113     -17.9422      1.00000
    114     -17.9397      1.00000
    115     -17.9309      1.00000
    116     -17.9297      1.00000
    117     -17.9283      1.00000
    118     -17.9261      1.00000
    119     -17.9149      1.00000
    120     -17.9143      1.00000
    121     -17.9116      1.00000
    122     -17.9112      1.00000
    123     -17.9094      1.00000
    124     -17.9075      1.00000
    125     -17.9028      1.00000
    126     -17.9016      1.00000
    127     -17.9011      1.00000
    128     -17.8977      1.00000
    129     -17.8956      1.00000
    130     -17.8940      1.00000
    131     -17.8937      1.00000
    132     -17.8878      1.00000
    133     -17.8855      1.00000
    134     -17.8841      1.00000
    135     -17.8787      1.00000
    136     -17.8784      1.00000
    137     -17.8749      1.00000
    138     -17.8747      1.00000
    139     -17.8746      1.00000
    140     -17.8672      1.00000
    141     -17.8669      1.00000
    142     -17.8665      1.00000
    143     -17.8623      1.00000
    144     -17.8306      1.00000
    145      -6.8801      1.00000
    146      -6.8696      1.00000
    147      -6.8317      1.00000
    148      -6.8257      1.00000
    149      -6.8257      1.00000
    150      -6.8187      1.00000
    151      -6.7986      1.00000
    152      -6.7873      1.00000
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    154      -6.7759      1.00000
    155      -6.7746      1.00000
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    159      -6.7420      1.00000
    160      -6.7393      1.00000
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    172      -6.6686      1.00000
    173      -6.6359      1.00000
    174      -6.6358      1.00000
    175      -6.5846      1.00000
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    177      -6.5806      1.00000
    178      -6.5804      1.00000
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    180      -6.5751      1.00000
    181      -5.6804      1.00000
    182      -5.6802      1.00000
    183      -5.6769      1.00000
    184      -5.6766      1.00000
    185      -5.6082      1.00000
    186      -5.6066      1.00000
    187      -5.5735      1.00000
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    189      -5.5640      1.00000
    190      -5.5630      1.00000
    191      -5.5348      1.00000
    192      -5.5347      1.00000
    193      -5.4887      1.00000
    194      -5.4853      1.00000
    195      -5.4783      1.00000
    196      -5.4782      1.00000
    197      -5.4781      1.00000
    198      -5.4767      1.00000
    199      -5.4723      1.00000
    200      -5.4722      1.00000
    201      -5.4509      1.00000
    202      -5.4506      1.00000
    203      -5.4482      1.00000
    204      -5.4479      1.00000
    205      -5.4415      1.00000
    206      -5.4372      1.00000
    207      -5.4354      1.00000
    208      -5.4337      1.00000
    209      -5.4316      1.00000
    210      -5.4263      1.00000
    211      -5.4255      1.00000
    212      -5.4252      1.00000
    213      -5.4251      1.00000
    214      -5.4165      1.00000
    215      -5.4122      1.00000
    216      -5.4068      1.00000
    217      -5.4062      1.00000
    218      -5.4004      1.00000
    219      -5.4000      1.00000
    220      -5.3726      1.00000
    221      -5.3723      1.00000
    222      -5.3676      1.00000
    223      -5.3675      1.00000
    224      -5.3580      1.00000
    225      -5.3245      1.00000
    226      -5.3243      1.00000
    227      -5.3123      1.00000
    228      -5.3118      1.00000
    229      -5.3092      1.00000
    230      -5.3055      1.00000
    231      -5.3025      1.00000
    232      -5.2995      1.00000
    233      -5.2487      1.00000
    234      -5.2049      1.00000
    235      -5.2016      1.00000
    236      -5.1901      1.00000
    237      -5.1859      1.00000
    238      -5.1797      1.00000
    239      -5.1791      1.00000
    240      -5.1764      1.00000
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    242      -5.1514      1.00000
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    245      -5.1491      1.00000
    246      -5.1195      1.00000
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    248      -5.1123      1.00000
    249      -5.0931      1.00000
    250      -5.0925      1.00000
    251      -5.0861      1.00000
    252      -5.0858      1.00000
    253      -5.0591      1.00000
    254      -5.0444      1.00000
    255      -5.0098      1.00000
    256      -5.0096      1.00000
    257      -5.0048      1.00000
    258      -5.0045      1.00000
    259      -4.9994      1.00000
    260      -4.9992      1.00000
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    262      -4.9706      1.00000
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    310      -4.4426      1.00000
    311      -4.4413      1.00000
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    313      -4.3867      1.00000
    314      -4.3833      1.00000
    315      -4.3754      1.00000
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    318      -4.3523      1.00000
    319      -4.3496      1.00000
    320      -4.2782      1.00000
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    349      -3.9897      1.00000
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    370      -3.5390      1.00000
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    372      -3.4579      1.00000
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    896      12.3383      0.00000
 Fermi energy:         1.1528062894

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4797      1.00000
      2     -19.3337      1.00000
      3     -19.3248      1.00000
      4     -19.3125      1.00000
      5     -19.3026      1.00000
      6     -19.2337      1.00000
      7     -19.2336      1.00000
      8     -19.1930      1.00000
      9     -19.1830      1.00000
     10     -19.1761      1.00000
     11     -19.1758      1.00000
     12     -19.1753      1.00000
     13     -19.1741      1.00000
     14     -19.1566      1.00000
     15     -19.1564      1.00000
     16     -19.1454      1.00000
     17     -19.1451      1.00000
     18     -19.1224      1.00000
     19     -19.1221      1.00000
     20     -19.0887      1.00000
     21     -19.0880      1.00000
     22     -19.0783      1.00000
     23     -19.0781      1.00000
     24     -19.0527      1.00000
     25     -19.0519      1.00000
     26     -19.0456      1.00000
     27     -19.0451      1.00000
     28     -19.0349      1.00000
     29     -19.0203      1.00000
     30     -19.0071      1.00000
     31     -19.0030      1.00000
     32     -18.9943      1.00000
     33     -18.9907      1.00000
     34     -18.9866      1.00000
     35     -18.9862      1.00000
     36     -18.9508      1.00000
     37     -18.2424      1.00000
     38     -18.2376      1.00000
     39     -18.1956      1.00000
     40     -18.1927      1.00000
     41     -18.1909      1.00000
     42     -18.1890      1.00000
     43     -18.1106      1.00000
     44     -18.1104      1.00000
     45     -18.1099      1.00000
     46     -18.1036      1.00000
     47     -18.1035      1.00000
     48     -18.0916      1.00000
     49     -18.0913      1.00000
     50     -18.0875      1.00000
     51     -18.0874      1.00000
     52     -18.0789      1.00000
     53     -18.0782      1.00000
     54     -18.0753      1.00000
     55     -18.0752      1.00000
     56     -18.0400      1.00000
     57     -18.0325      1.00000
     58     -18.0032      1.00000
     59     -18.0005      1.00000
     60     -17.9955      1.00000
     61     -17.9946      1.00000
     62     -17.9921      1.00000
     63     -17.9917      1.00000
     64     -17.9679      1.00000
     65     -17.9677      1.00000
     66     -17.9435      1.00000
     67     -17.9430      1.00000
     68     -17.9131      1.00000
     69     -17.9040      1.00000
     70     -17.9018      1.00000
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    662       3.4069      0.00000
    663       3.4089      0.00000
    664       3.4091      0.00000
    665       3.4101      0.00000
    666       3.4104      0.00000
    667       3.4114      0.00000
    668       3.4117      0.00000
    669       3.4148      0.00000
    670       3.4189      0.00000
    671       3.4367      0.00000
    672       3.4369      0.00000
    673       3.4389      0.00000
    674       3.4392      0.00000
    675       3.4418      0.00000
    676       3.4429      0.00000
    677       3.4704      0.00000
    678       3.4705      0.00000
    679       3.4763      0.00000
    680       3.4764      0.00000
    681       3.4800      0.00000
    682       3.4801      0.00000
    683       3.4912      0.00000
    684       3.4928      0.00000
    685       3.4954      0.00000
    686       3.4965      0.00000
    687       3.4965      0.00000
    688       3.4973      0.00000
    689       3.4991      0.00000
    690       3.5010      0.00000
    691       3.5011      0.00000
    692       3.5072      0.00000
    693       3.5112      0.00000
    694       3.5570      0.00000
    695       3.5640      0.00000
    696       3.5641      0.00000
    697       3.5642      0.00000
    698       3.5645      0.00000
    699       3.5656      0.00000
    700       3.5656      0.00000
    701       3.5882      0.00000
    702       3.5884      0.00000
    703       3.6001      0.00000
    704       3.6010      0.00000
    705       3.6012      0.00000
    706       3.6036      0.00000
    707       3.6092      0.00000
    708       3.6126      0.00000
    709       3.6276      0.00000
    710       3.6277      0.00000
    711       3.6316      0.00000
    712       3.6321      0.00000
    713       3.6542      0.00000
    714       3.6553      0.00000
    715       3.6773      0.00000
    716       3.6773      0.00000
    717       3.6783      0.00000
    718       3.6785      0.00000
    719       3.6888      0.00000
    720       3.6904      0.00000
    721       3.6910      0.00000
    722       3.6931      0.00000
    723       3.7028      0.00000
    724       3.7030      0.00000
    725       3.7224      0.00000
    726       3.7226      0.00000
    727       3.7252      0.00000
    728       3.7252      0.00000
    729       3.7460      0.00000
    730       3.7461      0.00000
    731       3.7630      0.00000
    732       3.7637      0.00000
    733       3.7668      0.00000
    734       3.7703      0.00000
    735       3.7754      0.00000
    736       3.7758      0.00000
    737       3.7832      0.00000
    738       3.7835      0.00000
    739       3.7858      0.00000
    740       3.7862      0.00000
    741       3.7980      0.00000
    742       3.7986      0.00000
    743       3.8022      0.00000
    744       3.8024      0.00000
    745       3.8193      0.00000
    746       3.8193      0.00000
    747       3.8411      0.00000
    748       3.8414      0.00000
    749       3.8436      0.00000
    750       3.8466      0.00000
    751       3.8504      0.00000
    752       3.8784      0.00000
    753       3.8834      0.00000
    754       3.9073      0.00000
    755       3.9114      0.00000
    756       3.9637      0.00000
    757       6.9727      0.00000
    758       8.0432      0.00000
    759       8.0463      0.00000
    760       8.1229      0.00000
    761       8.1293      0.00000
    762       8.7143      0.00000
    763       8.7144      0.00000
    764       8.9435      0.00000
    765       8.9438      0.00000
    766       8.9471      0.00000
    767       8.9539      0.00000
    768       9.2204      0.00000
    769       9.2207      0.00000
    770       9.3675      0.00000
    771       9.3676      0.00000
    772       9.3736      0.00000
    773       9.3737      0.00000
    774       9.4836      0.00000
    775       9.4837      0.00000
    776       9.7474      0.00000
    777       9.7475      0.00000
    778       9.7523      0.00000
    779       9.7527      0.00000
    780       9.9231      0.00000
    781       9.9233      0.00000
    782       9.9256      0.00000
    783       9.9259      0.00000
    784      10.0823      0.00000
    785      10.0837      0.00000
    786      10.1121      0.00000
    787      10.1266      0.00000
    788      10.2829      0.00000
    789      10.2891      0.00000
    790      10.2964      0.00000
    791      10.3000      0.00000
    792      10.6034      0.00000
    793      10.6085      0.00000
    794      10.6114      0.00000
    795      10.6128      0.00000
    796      10.9639      0.00000
    797      10.9642      0.00000
    798      10.9686      0.00000
    799      10.9688      0.00000
    800      11.0108      0.00000
    801      11.0145      0.00000
    802      11.0252      0.00000
    803      11.0644      0.00000
    804      11.0685      0.00000
    805      11.0729      0.00000
    806      11.0775      0.00000
    807      11.1025      0.00000
    808      11.1028      0.00000
    809      11.1089      0.00000
    810      11.1089      0.00000
    811      11.1387      0.00000
    812      11.1393      0.00000
    813      11.1445      0.00000
    814      11.1446      0.00000
    815      11.1541      0.00000
    816      11.1575      0.00000
    817      11.2063      0.00000
    818      11.2125      0.00000
    819      11.2589      0.00000
    820      11.2591      0.00000
    821      11.2652      0.00000
    822      11.2660      0.00000
    823      11.3454      0.00000
    824      11.3457      0.00000
    825      11.3606      0.00000
    826      11.3609      0.00000
    827      11.3675      0.00000
    828      11.3678      0.00000
    829      11.3745      0.00000
    830      11.3971      0.00000
    831      11.3991      0.00000
    832      11.4055      0.00000
    833      11.4062      0.00000
    834      11.4164      0.00000
    835      11.4166      0.00000
    836      11.5682      0.00000
    837      11.5687      0.00000
    838      11.6158      0.00000
    839      11.6253      0.00000
    840      11.6258      0.00000
    841      11.6261      0.00000
    842      11.6316      0.00000
    843      11.6320      0.00000
    844      11.6378      0.00000
    845      11.6386      0.00000
    846      11.6478      0.00000
    847      11.6491      0.00000
    848      11.6534      0.00000
    849      11.6636      0.00000
    850      11.6858      0.00000
    851      11.7308      0.00000
    852      11.7389      0.00000
    853      11.7532      0.00000
    854      11.7580      0.00000
    855      11.7643      0.00000
    856      11.7649      0.00000
    857      11.7782      0.00000
    858      11.7787      0.00000
    859      11.7841      0.00000
    860      11.7846      0.00000
    861      11.8203      0.00000
    862      11.8206      0.00000
    863      11.8293      0.00000
    864      11.8296      0.00000
    865      11.8623      0.00000
    866      11.8625      0.00000
    867      11.8646      0.00000
    868      11.8784      0.00000
    869      11.8892      0.00000
    870      11.8932      0.00000
    871      11.9186      0.00000
    872      11.9704      0.00000
    873      11.9788      0.00000
    874      12.0803      0.00000
    875      12.0864      0.00000
    876      12.1489      0.00000
    877      12.1501      0.00000
    878      12.1927      0.00000
    879      12.2052      0.00000
    880      12.2054      0.00000
    881      12.2102      0.00000
    882      12.2103      0.00000
    883      12.2577      0.00000
    884      12.2616      0.00000
    885      12.3430      0.00000
    886      12.3430      0.00000
    887      12.4627      0.00000
    888      12.5236      0.00000
    889      12.5242      0.00000
    890      12.5993      0.00000
    891      12.6009      0.00000
    892      12.6069      0.00000
    893      12.6094      0.00000
    894      12.6131      0.00000
    895      12.6402      0.00000
    896      12.6406      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.665  -0.065  -0.098  -0.048  -0.143 -11.056  -0.062  -0.094
 -0.065 -10.941   0.053  -0.132  -0.021  -0.062 -11.323   0.052
 -0.098   0.053 -10.522   0.038   0.129  -0.094   0.052 -10.918
 -0.048  -0.132   0.038 -10.725   0.051  -0.046  -0.128   0.037
 -0.143  -0.021   0.129   0.051 -10.686  -0.138  -0.020   0.125
-11.056  -0.062  -0.094  -0.046  -0.138 -11.409  -0.060  -0.091
 -0.062 -11.323   0.052  -0.128  -0.020  -0.060 -11.667   0.050
 -0.094   0.052 -10.918   0.037   0.125  -0.091   0.050 -11.275
 -0.046  -0.128   0.037 -11.114   0.050  -0.045  -0.124   0.036
 -0.138  -0.020   0.125   0.050 -11.076  -0.133  -0.020   0.121
 -0.002   0.001   0.003   0.007   0.004  -0.003   0.001   0.003
 -0.004   0.002   0.007   0.014   0.008  -0.006   0.002   0.006
  0.025  -0.024   0.008   0.009   0.038   0.025  -0.024   0.008
  0.009   0.011   0.048  -0.007  -0.004   0.008   0.011   0.048
  0.035   0.009  -0.014  -0.031  -0.008   0.035   0.008  -0.014
  0.028  -0.031   0.010   0.012   0.049   0.028  -0.031   0.010
  0.012   0.014   0.062  -0.010  -0.005   0.012   0.014   0.062
  0.046   0.012  -0.014  -0.040  -0.013   0.046   0.012  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.698   0.037   0.240   0.114   0.088  -8.195   0.036   0.232
  0.037  -7.534  -0.044  -0.003   0.015   0.036  -8.035  -0.043
  0.240  -0.044  -7.856  -0.001  -0.209   0.232  -0.043  -8.348
  0.114  -0.003  -0.001  -7.584  -0.114   0.110  -0.003  -0.001
  0.088   0.015  -0.209  -0.114  -7.664   0.085   0.015  -0.202
 -8.195   0.036   0.232   0.110   0.085  -8.649   0.035   0.224
  0.036  -8.035  -0.043  -0.003   0.015   0.035  -8.494  -0.041
  0.232  -0.043  -8.348  -0.001  -0.202   0.224  -0.041  -8.798
  0.110  -0.003  -0.001  -8.084  -0.110   0.107  -0.002  -0.001
  0.085   0.015  -0.202  -0.110  -8.161   0.082   0.015  -0.195
  0.061  -0.017   0.004   0.019  -0.055   0.061  -0.017   0.004
  0.119  -0.032   0.008   0.038  -0.109   0.118  -0.032   0.008
 -0.008   0.027  -0.009  -0.008  -0.038  -0.006   0.025  -0.008
 -0.008  -0.010  -0.041   0.032   0.002  -0.008  -0.009  -0.037
 -0.032  -0.008   0.006   0.032   0.029  -0.029  -0.008   0.005
 -0.015   0.036  -0.013  -0.010  -0.052  -0.013   0.033  -0.012
 -0.010  -0.012  -0.054   0.040   0.003  -0.010  -0.010  -0.049
 -0.041  -0.010   0.011   0.042   0.036  -0.037  -0.010   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.770  -0.073   2.271  -1.623   1.895  -9.185   0.157  -1.498   1.945  -1.314  -0.626   0.107  -0.670  -0.198  -1.011   0.102
 -0.073  10.777   0.296  -0.123  -2.162   0.155  -8.492  -0.412   0.191   2.218   0.127  -0.033   0.793  -0.347  -0.062  -0.116
  2.271   0.296   9.199  -2.025  -2.155  -1.496  -0.412  -8.200   1.746   1.417   0.131  -0.066  -0.030  -1.272  -0.095   0.014
 -1.623  -0.123  -2.025  10.126   0.539   1.946   0.188   1.743  -8.018  -0.790  -0.424   0.041   0.017   0.513   0.754  -0.004
  1.895  -2.162  -2.155   0.539  10.309  -1.314   2.215   1.422  -0.787  -8.656   0.643  -0.063  -1.070   0.204   0.217   0.167
 -9.185   0.155  -1.496   1.946  -1.314   8.856  -0.243   0.808  -2.269   0.830   0.666  -0.129   0.685   0.181   1.119  -0.101
  0.157  -8.492  -0.412   0.188   2.215  -0.243   7.522   0.532  -0.265  -2.293  -0.128   0.035  -0.829   0.373   0.071   0.131
 -1.498  -0.412  -8.200   1.743   1.422   0.808   0.532   8.386  -1.546  -0.751  -0.149   0.065   0.057   1.390   0.001  -0.017
  1.945   0.191   1.746  -8.018  -0.787  -2.269  -0.265  -1.546   7.205   1.050   0.461  -0.064  -0.005  -0.546  -0.814   0.001
 -1.314   2.218   1.417  -0.790  -8.656   0.830  -2.293  -0.751   1.050   8.254  -0.737   0.098   1.133  -0.178  -0.301  -0.187
 -0.626   0.127   0.131  -0.424   0.643   0.666  -0.128  -0.149   0.461  -0.737   3.283  -0.614   0.099   0.026  -0.060  -0.020
  0.107  -0.033  -0.066   0.041  -0.063  -0.129   0.035   0.065  -0.064   0.098  -0.614   0.143  -0.022  -0.001   0.010   0.004
 -0.670   0.793  -0.030   0.017  -1.070   0.685  -0.829   0.057  -0.005   1.133   0.099  -0.022   0.617  -0.016   0.066  -0.103
 -0.198  -0.347  -1.272   0.513   0.204   0.181   0.373   1.390  -0.546  -0.178   0.026  -0.001  -0.016   0.504   0.058   0.002
 -1.011  -0.062  -0.095   0.754   0.217   1.119   0.071   0.001  -0.814  -0.301  -0.060   0.010   0.066   0.058   0.441  -0.010
  0.102  -0.116   0.014  -0.004   0.167  -0.101   0.131  -0.017   0.001  -0.187  -0.020   0.004  -0.103   0.002  -0.010   0.020
  0.007   0.050   0.205  -0.057  -0.016  -0.009  -0.059  -0.239   0.072   0.016  -0.004   0.001   0.002  -0.086  -0.009  -0.000
  0.170  -0.003  -0.023  -0.120  -0.039  -0.198  -0.001   0.027   0.139   0.059   0.015  -0.003  -0.010  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.416   0.148   2.888  -0.241   2.459  -4.884  -0.091  -2.233   0.280  -1.961   0.021  -0.031  -0.298  -0.191  -0.192   0.032
  0.148   9.130  -0.092   0.064  -1.069  -0.094  -6.172   0.045  -0.031   0.910  -0.016  -0.004   0.280  -0.118  -0.078  -0.014
  2.888  -0.092   5.328  -1.873  -2.658  -2.237   0.037  -3.273   1.550   2.035  -0.065  -0.020  -0.002  -0.332  -0.207   0.007
 -0.241   0.064  -1.873   8.244  -0.054   0.285  -0.032   1.543  -5.477  -0.043  -0.073  -0.033   0.007   0.269   0.210  -0.006
  2.459  -1.069  -2.658  -0.054   7.424  -1.967   0.907   2.041  -0.038  -4.876   0.060   0.066  -0.369   0.163  -0.043   0.024
 -4.884  -0.094  -2.237   0.285  -1.967   3.077   0.061   1.760  -0.242   1.554  -0.030   0.025   0.212   0.144   0.114  -0.022
 -0.091  -6.172   0.037  -0.032   0.907   0.061   4.068  -0.026   0.012  -0.735   0.015   0.003  -0.198   0.081   0.055   0.010
 -2.233   0.045  -3.273   1.543   2.041   1.760  -0.026   1.817  -1.240  -1.602   0.051   0.012  -0.004   0.215   0.179  -0.006
  0.280  -0.031   1.550  -5.477  -0.038  -0.242   0.012  -1.240   3.547   0.046   0.040   0.024  -0.007  -0.193  -0.142   0.004
 -1.961   0.910   2.035  -0.043  -4.876   1.554  -0.735  -1.602   0.046   3.074  -0.019  -0.049   0.257  -0.126   0.048  -0.018
  0.021  -0.016  -0.065  -0.073   0.060  -0.030   0.015   0.051   0.040  -0.019  -0.104   0.061  -0.010   0.001  -0.001   0.002
 -0.031  -0.004  -0.020  -0.033   0.066   0.025   0.003   0.012   0.024  -0.049   0.061  -0.013   0.002   0.002  -0.000  -0.001
 -0.298   0.280  -0.002   0.007  -0.369   0.212  -0.198  -0.004  -0.007   0.257  -0.010   0.002   0.045  -0.003   0.006  -0.003
 -0.191  -0.118  -0.332   0.269   0.163   0.144   0.081   0.215  -0.193  -0.126   0.001   0.002  -0.003   0.039   0.020  -0.001
 -0.192  -0.078  -0.207   0.210  -0.043   0.114   0.055   0.179  -0.142   0.048  -0.001  -0.000   0.006   0.020   0.016  -0.000
  0.032  -0.014   0.007  -0.006   0.024  -0.022   0.010  -0.006   0.004  -0.018   0.002  -0.001  -0.003  -0.001  -0.000   0.000
  0.007   0.002   0.008  -0.002  -0.009  -0.006   0.000  -0.003   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.000  -0.001  -0.001  -0.007   0.021   0.003   0.000  -0.001   0.004  -0.015   0.002  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.500   0.787   6.013   7.300
    2        0.500   0.786   6.012   7.298
    3        0.500   0.788   6.014   7.302
    4        0.499   0.786   6.011   7.297
    5        0.500   0.787   6.013   7.300
    6        0.497   0.781   6.007   7.286
    7        0.500   0.787   6.013   7.300
    8        0.500   0.787   6.013   7.301
    9        0.498   0.782   6.008   7.289
   10        0.500   0.788   6.013   7.301
   11        0.500   0.788   6.013   7.301
   12        0.498   0.783   6.008   7.289
   13        0.500   0.786   6.012   7.298
   14        0.500   0.787   6.013   7.299
   15        0.497   0.781   6.007   7.285
   16        0.501   0.788   6.014   7.303
   17        0.499   0.786   6.011   7.296
   18        0.500   0.788   6.014   7.303
   19        0.500   0.787   6.013   7.300
   20        0.500   0.786   6.012   7.297
   21        0.501   0.789   6.015   7.304
   22        0.500   0.786   6.012   7.297
   23        0.500   0.787   6.013   7.301
   24        0.497   0.781   6.007   7.285
   25        0.500   0.788   6.013   7.301
   26        0.500   0.787   6.013   7.301
   27        0.498   0.783   6.008   7.289
   28        0.500   0.787   6.013   7.301
   29        0.500   0.788   6.014   7.303
   30        0.498   0.782   6.008   7.288
   31        0.499   0.786   6.012   7.297
   32        0.500   0.787   6.013   7.299
   33        0.497   0.781   6.006   7.284
   34        0.500   0.787   6.013   7.301
   35        0.499   0.786   6.012   7.297
   36        0.500   0.788   6.014   7.302
   37        1.598   3.541   0.000   5.140
   38        1.599   3.541   0.000   5.140
   39        1.598   3.543   0.000   5.141
   40        1.599   3.540   0.000   5.139
   41        1.599   3.558   0.000   5.157
   42        1.599   3.558   0.000   5.157
   43        1.598   3.563   0.000   5.160
   44        1.598   3.559   0.000   5.157
   45        1.598   3.543   0.000   5.141
   46        1.599   3.543   0.000   5.142
   47        1.598   3.546   0.000   5.145
   48        1.599   3.540   0.000   5.139
   49        1.598   3.559   0.000   5.157
   50        1.599   3.559   0.000   5.158
   51        1.598   3.558   0.000   5.156
   52        1.598   3.561   0.000   5.159
   53        1.598   3.547   0.000   5.145
   54        1.599   3.540   0.000   5.139
   55        1.598   3.543   0.000   5.141
   56        1.599   3.543   0.000   5.143
   57        1.598   3.560   0.000   5.158
   58        1.599   3.559   0.000   5.158
   59        1.598   3.558   0.000   5.155
   60        1.597   3.557   0.000   5.155
   61        1.598   3.544   0.000   5.142
   62        1.599   3.541   0.000   5.140
   63        1.598   3.542   0.000   5.140
   64        1.599   3.542   0.000   5.141
   65        1.599   3.558   0.000   5.157
   66        1.599   3.558   0.000   5.157
   67        1.598   3.558   0.000   5.156
   68        1.598   3.558   0.000   5.156
   69        1.598   3.541   0.000   5.139
   70        1.599   3.540   0.000   5.139
   71        1.598   3.543   0.000   5.141
   72        1.599   3.540   0.000   5.139
   73        1.599   3.558   0.000   5.157
   74        1.599   3.561   0.000   5.160
   75        1.598   3.559   0.000   5.156
   76        1.598   3.559   0.000   5.156
   77        1.598   3.543   0.000   5.141
   78        1.599   3.542   0.000   5.141
   79        1.598   3.544   0.000   5.142
   80        1.599   3.539   0.000   5.138
   81        1.599   3.562   0.000   5.161
   82        1.599   3.558   0.000   5.156
   83        1.598   3.558   0.000   5.156
   84        1.598   3.559   0.000   5.156
   85        1.598   3.543   0.000   5.141
   86        1.599   3.541   0.000   5.140
   87        1.598   3.543   0.000   5.141
   88        1.599   3.540   0.000   5.139
   89        1.599   3.560   0.000   5.158
   90        1.598   3.558   0.000   5.157
   91        1.598   3.561   0.000   5.159
   92        1.598   3.558   0.000   5.155
   93        1.598   3.543   0.000   5.141
   94        1.599   3.543   0.000   5.142
   95        1.598   3.547   0.000   5.145
   96        1.599   3.541   0.000   5.140
   97        1.599   3.558   0.000   5.157
   98        1.599   3.560   0.000   5.158
   99        1.597   3.557   0.000   5.154
  100        1.598   3.562   0.000   5.160
  101        1.598   3.546   0.000   5.145
  102        1.599   3.540   0.000   5.139
  103        1.598   3.541   0.000   5.140
  104        1.599   3.543   0.000   5.142
  105        1.599   3.559   0.000   5.158
  106        1.599   3.558   0.000   5.157
  107        1.598   3.559   0.000   5.157
  108        1.598   3.558   0.000   5.155
  109        1.598   3.541   0.000   5.139
  110        1.599   3.541   0.000   5.140
  111        1.598   3.543   0.000   5.141
  112        1.599   3.540   0.000   5.139
  113        1.599   3.558   0.000   5.157
  114        1.599   3.558   0.000   5.157
  115        1.598   3.562   0.000   5.160
  116        1.598   3.559   0.000   5.157
  117        1.598   3.543   0.000   5.141
  118        1.599   3.543   0.000   5.142
  119        1.598   3.546   0.000   5.145
  120        1.599   3.540   0.000   5.140
  121        1.598   3.559   0.000   5.157
  122        1.599   3.559   0.000   5.158
  123        1.598   3.558   0.000   5.156
  124        1.598   3.561   0.000   5.159
  125        1.598   3.547   0.000   5.145
  126        1.599   3.540   0.000   5.139
  127        1.598   3.543   0.000   5.141
  128        1.599   3.543   0.000   5.143
  129        1.598   3.559   0.000   5.158
  130        1.599   3.560   0.000   5.158
  131        1.598   3.558   0.000   5.155
  132        1.597   3.557   0.000   5.154
  133        1.598   3.544   0.000   5.142
  134        1.599   3.541   0.000   5.140
  135        1.598   3.541   0.000   5.139
  136        1.599   3.543   0.000   5.142
  137        1.599   3.558   0.000   5.156
  138        1.599   3.558   0.000   5.157
  139        1.598   3.558   0.000   5.156
  140        1.598   3.558   0.000   5.156
  141        1.598   3.541   0.000   5.139
  142        1.599   3.540   0.000   5.139
  143        1.598   3.542   0.000   5.140
  144        1.599   3.541   0.000   5.140
  145        1.599   3.558   0.000   5.157
  146        1.599   3.562   0.000   5.161
  147        1.598   3.559   0.000   5.156
  148        1.598   3.558   0.000   5.156
  149        1.598   3.542   0.000   5.141
  150        1.599   3.543   0.000   5.142
  151        1.598   3.544   0.000   5.142
  152        1.599   3.540   0.000   5.139
  153        1.599   3.562   0.000   5.161
  154        1.599   3.558   0.000   5.157
  155        1.598   3.558   0.000   5.155
  156        1.598   3.558   0.000   5.156
  157        1.598   3.543   0.000   5.141
  158        1.599   3.541   0.000   5.140
  159        1.598   3.543   0.000   5.141
  160        1.599   3.539   0.000   5.139
  161        1.599   3.560   0.000   5.158
  162        1.599   3.559   0.000   5.157
  163        1.598   3.561   0.000   5.159
  164        1.598   3.558   0.000   5.155
  165        1.598   3.543   0.000   5.141
  166        1.599   3.543   0.000   5.142
  167        1.598   3.547   0.000   5.145
  168        1.599   3.541   0.000   5.140
  169        1.599   3.558   0.000   5.157
  170        1.598   3.559   0.000   5.158
  171        1.597   3.557   0.000   5.154
  172        1.598   3.562   0.000   5.160
  173        1.598   3.546   0.000   5.145
  174        1.599   3.540   0.000   5.139
  175        1.598   3.541   0.000   5.139
  176        1.599   3.543   0.000   5.142
  177        1.599   3.559   0.000   5.158
  178        1.599   3.558   0.000   5.157
  179        1.598   3.559   0.000   5.157
  180        1.598   3.558   0.000   5.155
  181        0.659   1.018   0.000   1.677
  182        0.659   1.020   0.000   1.679
  183        0.659   1.019   0.000   1.677
  184        0.660   1.025   0.000   1.685
  185        0.661   1.028   0.000   1.689
  186        0.659   1.020   0.000   1.679
  187        0.659   1.022   0.000   1.681
  188        0.659   1.019   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.021   0.000   1.681
  193        0.659   1.020   0.000   1.678
  194        0.659   1.019   0.000   1.678
  195        0.659   1.021   0.000   1.680
  196        0.661   1.027   0.000   1.687
  197        0.660   1.025   0.000   1.685
  198        0.658   1.018   0.000   1.676
  199        0.658   1.018   0.000   1.676
  200        0.659   1.021   0.000   1.680
  201        0.659   1.019   0.000   1.677
  202        0.660   1.025   0.000   1.685
  203        0.661   1.027   0.000   1.688
  204        0.659   1.020   0.000   1.678
  205        0.659   1.022   0.000   1.681
  206        0.659   1.019   0.000   1.678
  207        0.658   1.018   0.000   1.676
  208        0.659   1.019   0.000   1.677
  209        0.658   1.019   0.000   1.677
  210        0.659   1.021   0.000   1.681
  211        0.659   1.020   0.000   1.678
  212        0.659   1.019   0.000   1.678
  213        0.659   1.021   0.000   1.680
  214        0.661   1.028   0.000   1.688
  215        0.660   1.025   0.000   1.685
  216        0.658   1.018   0.000   1.677
--------------------------------------------------
tot        271.875 576.340 216.4211064.636



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.239   3.328
    2        0.020   0.069   3.241   3.330
    3        0.020   0.069   3.237   3.327
    4        0.020   0.069   3.241   3.330
    5        0.020   0.069   3.240   3.329
    6        0.020   0.069   3.247   3.336
    7        0.020   0.069   3.239   3.328
    8        0.020   0.069   3.239   3.328
    9        0.020   0.069   3.244   3.334
   10        0.020   0.069   3.238   3.327
   11        0.020   0.069   3.238   3.328
   12        0.020   0.069   3.244   3.333
   13        0.020   0.069   3.240   3.329
   14        0.020   0.069   3.240   3.329
   15        0.020   0.069   3.248   3.337
   16        0.020   0.069   3.237   3.326
   17        0.020   0.069   3.242   3.331
   18        0.020   0.069   3.237   3.326
   19        0.020   0.069   3.239   3.328
   20        0.020   0.069   3.241   3.331
   21        0.020   0.069   3.236   3.326
   22        0.020   0.069   3.240   3.329
   23        0.020   0.069   3.239   3.328
   24        0.020   0.069   3.247   3.336
   25        0.020   0.069   3.238   3.327
   26        0.020   0.069   3.239   3.328
   27        0.020   0.069   3.244   3.333
   28        0.020   0.069   3.238   3.328
   29        0.020   0.069   3.237   3.327
   30        0.020   0.069   3.245   3.334
   31        0.020   0.069   3.240   3.330
   32        0.020   0.069   3.240   3.329
   33        0.020   0.069   3.248   3.337
   34        0.020   0.069   3.238   3.328
   35        0.020   0.069   3.242   3.331
   36        0.020   0.069   3.238   3.327
   37        0.006   0.128   0.000   0.135
   38        0.006   0.115   0.000   0.121
   39        0.007   0.128   0.000   0.134
   40        0.006   0.113   0.000   0.119
   41        0.008   0.036   0.000   0.044
   42        0.008   0.038   0.000   0.046
   43        0.012   0.128   0.000   0.139
   44        0.012   0.129   0.000   0.141
   45        0.007   0.128   0.000   0.135
   46        0.006   0.114   0.000   0.121
   47        0.007   0.128   0.000   0.135
   48        0.006   0.114   0.000   0.121
   49        0.008   0.037   0.000   0.045
   50        0.009   0.038   0.000   0.047
   51        0.012   0.128   0.000   0.140
   52        0.012   0.129   0.000   0.140
   53        0.007   0.128   0.000   0.135
   54        0.006   0.113   0.000   0.119
   55        0.007   0.128   0.000   0.134
   56        0.006   0.113   0.000   0.119
   57        0.008   0.036   0.000   0.044
   58        0.008   0.038   0.000   0.046
   59        0.012   0.129   0.000   0.140
   60        0.012   0.128   0.000   0.140
   61        0.007   0.127   0.000   0.134
   62        0.006   0.115   0.000   0.121
   63        0.007   0.127   0.000   0.134
   64        0.006   0.115   0.000   0.122
   65        0.008   0.037   0.000   0.045
   66        0.008   0.037   0.000   0.045
   67        0.012   0.128   0.000   0.140
   68        0.012   0.128   0.000   0.140
   69        0.007   0.127   0.000   0.134
   70        0.006   0.115   0.000   0.121
   71        0.007   0.127   0.000   0.134
   72        0.006   0.115   0.000   0.121
   73        0.008   0.037   0.000   0.045
   74        0.008   0.037   0.000   0.046
   75        0.012   0.128   0.000   0.140
   76        0.012   0.129   0.000   0.140
   77        0.007   0.127   0.000   0.134
   78        0.006   0.115   0.000   0.122
   79        0.007   0.127   0.000   0.134
   80        0.006   0.115   0.000   0.121
   81        0.008   0.037   0.000   0.046
   82        0.008   0.037   0.000   0.045
   83        0.012   0.128   0.000   0.140
   84        0.012   0.128   0.000   0.140
   85        0.007   0.128   0.000   0.134
   86        0.006   0.115   0.000   0.121
   87        0.007   0.128   0.000   0.135
   88        0.006   0.113   0.000   0.120
   89        0.008   0.038   0.000   0.046
   90        0.008   0.037   0.000   0.045
   91        0.012   0.129   0.000   0.140
   92        0.012   0.129   0.000   0.140
   93        0.007   0.128   0.000   0.134
   94        0.006   0.113   0.000   0.119
   95        0.007   0.128   0.000   0.135
   96        0.006   0.115   0.000   0.122
   97        0.008   0.038   0.000   0.046
   98        0.008   0.036   0.000   0.044
   99        0.012   0.129   0.000   0.140
  100        0.012   0.128   0.000   0.139
  101        0.007   0.128   0.000   0.135
  102        0.006   0.113   0.000   0.119
  103        0.006   0.128   0.000   0.135
  104        0.006   0.114   0.000   0.121
  105        0.009   0.038   0.000   0.047
  106        0.008   0.036   0.000   0.044
  107        0.012   0.129   0.000   0.141
  108        0.012   0.128   0.000   0.140
  109        0.006   0.128   0.000   0.135
  110        0.006   0.115   0.000   0.121
  111        0.007   0.128   0.000   0.134
  112        0.006   0.113   0.000   0.119
  113        0.008   0.036   0.000   0.044
  114        0.008   0.038   0.000   0.046
  115        0.012   0.128   0.000   0.139
  116        0.012   0.129   0.000   0.141
  117        0.007   0.128   0.000   0.135
  118        0.006   0.115   0.000   0.121
  119        0.007   0.128   0.000   0.135
  120        0.006   0.115   0.000   0.121
  121        0.008   0.037   0.000   0.045
  122        0.009   0.038   0.000   0.047
  123        0.012   0.128   0.000   0.140
  124        0.012   0.129   0.000   0.140
  125        0.007   0.128   0.000   0.135
  126        0.006   0.113   0.000   0.119
  127        0.007   0.128   0.000   0.134
  128        0.006   0.113   0.000   0.119
  129        0.008   0.036   0.000   0.044
  130        0.008   0.038   0.000   0.046
  131        0.012   0.129   0.000   0.140
  132        0.012   0.128   0.000   0.140
  133        0.007   0.127   0.000   0.134
  134        0.006   0.115   0.000   0.121
  135        0.007   0.127   0.000   0.133
  136        0.006   0.115   0.000   0.122
  137        0.008   0.036   0.000   0.045
  138        0.008   0.037   0.000   0.045
  139        0.012   0.129   0.000   0.140
  140        0.012   0.128   0.000   0.140
  141        0.007   0.127   0.000   0.134
  142        0.006   0.115   0.000   0.121
  143        0.007   0.127   0.000   0.134
  144        0.006   0.115   0.000   0.121
  145        0.008   0.037   0.000   0.045
  146        0.008   0.037   0.000   0.046
  147        0.012   0.128   0.000   0.140
  148        0.012   0.129   0.000   0.140
  149        0.007   0.127   0.000   0.134
  150        0.006   0.116   0.000   0.122
  151        0.007   0.127   0.000   0.134
  152        0.006   0.115   0.000   0.121
  153        0.008   0.037   0.000   0.046
  154        0.008   0.037   0.000   0.045
  155        0.012   0.128   0.000   0.140
  156        0.012   0.128   0.000   0.140
  157        0.007   0.128   0.000   0.134
  158        0.006   0.115   0.000   0.121
  159        0.007   0.128   0.000   0.135
  160        0.006   0.113   0.000   0.119
  161        0.008   0.038   0.000   0.046
  162        0.008   0.037   0.000   0.045
  163        0.012   0.129   0.000   0.140
  164        0.012   0.129   0.000   0.140
  165        0.007   0.128   0.000   0.134
  166        0.006   0.113   0.000   0.119
  167        0.007   0.128   0.000   0.135
  168        0.006   0.115   0.000   0.122
  169        0.008   0.038   0.000   0.046
  170        0.008   0.036   0.000   0.044
  171        0.012   0.128   0.000   0.140
  172        0.012   0.128   0.000   0.139
  173        0.007   0.128   0.000   0.135
  174        0.006   0.113   0.000   0.119
  175        0.006   0.128   0.000   0.135
  176        0.006   0.114   0.000   0.121
  177        0.009   0.038   0.000   0.047
  178        0.008   0.036   0.000   0.044
  179        0.012   0.129   0.000   0.141
  180        0.012   0.128   0.000   0.140
  181        0.011   0.025   0.000   0.035
  182        0.011   0.025   0.000   0.035
  183        0.011   0.025   0.000   0.035
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.035
  187        0.011   0.025   0.000   0.035
  188        0.011   0.025   0.000   0.035
  189        0.011   0.025   0.000   0.035
  190        0.011   0.025   0.000   0.035
  191        0.011   0.025   0.000   0.035
  192        0.011   0.025   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.025   0.000   0.035
  195        0.011   0.025   0.000   0.035
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.011   0.025   0.000   0.035
  201        0.011   0.025   0.000   0.035
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.035
  205        0.011   0.025   0.000   0.035
  206        0.011   0.025   0.000   0.035
  207        0.011   0.025   0.000   0.035
  208        0.011   0.025   0.000   0.035
  209        0.011   0.025   0.000   0.035
  210        0.011   0.025   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.025   0.000   0.035
  213        0.011   0.025   0.000   0.035
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.286  18.054 116.661 137.001

    CHARGE:  cpu time      0.1159: real time      0.1159
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0138: real time      1.0142
    STRESS:  cpu time      7.3674: real time      7.3724
    FORCOR:  cpu time      1.1227: real time      1.1232
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3257.99873  3257.99873  3257.99873
  Ewald  -23207.19603-17300.77749-19635.00979    -0.21168     0.09078  1182.56314
  Hartree  8194.27535 10829.79271 10020.13043    -0.11047     0.07931   587.00665
  E(xc)   -6626.47023 -6633.78444 -6630.07473     0.00024     0.00062     3.93884
  Local   -3986.24908-12413.65278 -9328.54176     0.32035    -0.18078 -1828.81816
  n-local -2849.78072 -2775.44721 -2810.93888    -0.00772    -0.00121    -6.06061
  augment  2450.79653  2411.29511  2427.43494    -0.00008     0.00207     1.33929
  Kinetic 22770.03280 22624.10131 22690.55944    -0.00205     0.01057    65.77387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.40734    -0.47407    -8.44162    -0.01142     0.00135     5.74303
  in kB       2.03375    -0.28296    -5.03857    -0.00682     0.00081     3.42786
  external pressure =       -1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2684.29
      direct lattice vectors                 reciprocal lattice vectors
    11.420672774  0.000008516  0.371201395     0.087644061 -0.000000057 -0.002570403
     0.000009808 16.073037286 -0.000022642    -0.000000049  0.062215995  0.000000084
     0.429271611 -0.000019470 14.637044211    -0.002222689  0.000000098  0.068384991

  length of vectors
    11.426703684 16.073037286 14.643337644     0.087681745  0.062215995  0.068421103


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.278E+02 0.277E+02 0.138E+02   0.259E+02 -.273E+02 -.133E+02   0.211E+01 -.508E+00 -.349E+00   -.242E-02 -.435E-02 0.557E-02
   -.296E+02 -.268E+02 0.157E+02   0.276E+02 0.263E+02 -.152E+02   0.219E+01 0.547E+00 -.427E+00   -.603E-02 0.432E-02 0.101E-02
   -.271E+02 0.273E+02 0.150E+02   0.250E+02 -.268E+02 -.145E+02   0.214E+01 -.521E+00 -.385E+00   -.791E-02 0.125E-03 0.443E-02
   -.290E+02 -.262E+02 0.148E+02   0.270E+02 0.257E+02 -.143E+02   0.216E+01 0.534E+00 -.402E+00   -.260E-02 0.521E-02 0.688E-02
   -.283E+02 0.281E+02 0.160E+02   0.263E+02 -.276E+02 -.156E+02   0.215E+01 -.534E+00 -.404E+00   -.946E-02 -.293E-02 0.745E-03
   -.279E+02 -.258E+02 0.152E+02   0.258E+02 0.253E+02 -.147E+02   0.217E+01 0.546E+00 -.430E+00   -.779E-02 0.226E-02 0.719E-02
   -.273E+02 0.287E+02 0.157E+02   0.253E+02 -.283E+02 -.153E+02   0.210E+01 -.516E+00 -.413E+00   -.668E-02 -.636E-02 0.213E-02
   -.266E+02 -.281E+02 0.148E+02   0.246E+02 0.276E+02 -.143E+02   0.209E+01 0.504E+00 -.399E+00   -.603E-02 0.398E-02 0.464E-02
   -.269E+02 0.294E+02 0.147E+02   0.249E+02 -.289E+02 -.142E+02   0.210E+01 -.543E+00 -.410E+00   -.875E-02 -.650E-02 0.745E-02
   -.275E+02 -.287E+02 0.156E+02   0.255E+02 0.282E+02 -.152E+02   0.210E+01 0.514E+00 -.411E+00   -.611E-02 0.695E-02 0.209E-02
   -.266E+02 0.282E+02 0.148E+02   0.246E+02 -.277E+02 -.143E+02   0.209E+01 -.505E+00 -.399E+00   -.601E-02 -.421E-02 0.442E-02
   -.269E+02 -.294E+02 0.148E+02   0.249E+02 0.290E+02 -.143E+02   0.210E+01 0.546E+00 -.411E+00   -.923E-02 0.677E-02 0.704E-02
   -.288E+02 0.262E+02 0.148E+02   0.269E+02 -.257E+02 -.142E+02   0.215E+01 -.529E+00 -.401E+00   -.223E-02 -.508E-02 0.690E-02
   -.283E+02 -.282E+02 0.160E+02   0.262E+02 0.277E+02 -.155E+02   0.215E+01 0.535E+00 -.405E+00   -.960E-02 0.336E-02 0.142E-02
   -.279E+02 0.259E+02 0.153E+02   0.259E+02 -.253E+02 -.148E+02   0.217E+01 -.548E+00 -.431E+00   -.836E-02 -.251E-02 0.623E-02
   -.277E+02 -.276E+02 0.140E+02   0.258E+02 0.272E+02 -.135E+02   0.211E+01 0.502E+00 -.349E+00   -.249E-02 0.373E-02 0.546E-02
   -.296E+02 0.269E+02 0.156E+02   0.276E+02 -.264E+02 -.151E+02   0.219E+01 -.547E+00 -.427E+00   -.621E-02 -.447E-02 0.167E-02
   -.270E+02 -.272E+02 0.151E+02   0.250E+02 0.267E+02 -.146E+02   0.214E+01 0.517E+00 -.387E+00   -.790E-02 -.208E-04 0.395E-02
   -.277E+02 0.276E+02 0.139E+02   0.258E+02 -.272E+02 -.134E+02   0.211E+01 -.507E+00 -.350E+00   -.244E-02 -.424E-02 0.550E-02
   -.296E+02 -.268E+02 0.156E+02   0.276E+02 0.263E+02 -.152E+02   0.218E+01 0.546E+00 -.427E+00   -.574E-02 0.423E-02 0.107E-02
   -.270E+02 0.272E+02 0.150E+02   0.250E+02 -.267E+02 -.145E+02   0.214E+01 -.519E+00 -.385E+00   -.807E-02 0.284E-03 0.431E-02
   -.289E+02 -.262E+02 0.148E+02   0.269E+02 0.257E+02 -.143E+02   0.216E+01 0.533E+00 -.402E+00   -.235E-02 0.503E-02 0.695E-02
   -.283E+02 0.281E+02 0.161E+02   0.263E+02 -.276E+02 -.157E+02   0.215E+01 -.535E+00 -.406E+00   -.973E-02 -.313E-02 0.966E-03
   -.278E+02 -.258E+02 0.153E+02   0.257E+02 0.252E+02 -.148E+02   0.217E+01 0.547E+00 -.432E+00   -.831E-02 0.215E-02 0.707E-02
   -.273E+02 0.287E+02 0.158E+02   0.253E+02 -.283E+02 -.153E+02   0.210E+01 -.516E+00 -.415E+00   -.691E-02 -.630E-02 0.222E-02
   -.265E+02 -.281E+02 0.147E+02   0.245E+02 0.276E+02 -.142E+02   0.209E+01 0.505E+00 -.399E+00   -.618E-02 0.405E-02 0.488E-02
   -.268E+02 0.294E+02 0.147E+02   0.248E+02 -.290E+02 -.142E+02   0.210E+01 -.544E+00 -.411E+00   -.897E-02 -.686E-02 0.786E-02
   -.273E+02 -.286E+02 0.157E+02   0.253E+02 0.282E+02 -.152E+02   0.210E+01 0.514E+00 -.412E+00   -.650E-02 0.664E-02 0.211E-02
   -.265E+02 0.281E+02 0.148E+02   0.245E+02 -.276E+02 -.143E+02   0.209E+01 -.504E+00 -.401E+00   -.634E-02 -.403E-02 0.441E-02
   -.268E+02 -.294E+02 0.148E+02   0.247E+02 0.289E+02 -.142E+02   0.210E+01 0.547E+00 -.412E+00   -.911E-02 0.669E-02 0.719E-02
   -.288E+02 0.262E+02 0.148E+02   0.269E+02 -.257E+02 -.143E+02   0.215E+01 -.530E+00 -.402E+00   -.256E-02 -.520E-02 0.670E-02
   -.283E+02 -.282E+02 0.160E+02   0.263E+02 0.277E+02 -.156E+02   0.215E+01 0.535E+00 -.404E+00   -.976E-02 0.342E-02 0.133E-02
   -.279E+02 0.258E+02 0.153E+02   0.258E+02 -.253E+02 -.148E+02   0.217E+01 -.546E+00 -.430E+00   -.802E-02 -.231E-02 0.614E-02
   -.277E+02 -.277E+02 0.139E+02   0.258E+02 0.272E+02 -.134E+02   0.210E+01 0.504E+00 -.348E+00   -.244E-02 0.423E-02 0.577E-02
   -.295E+02 0.268E+02 0.156E+02   0.276E+02 -.263E+02 -.151E+02   0.218E+01 -.544E+00 -.426E+00   -.540E-02 -.445E-02 0.171E-02
   -.269E+02 -.273E+02 0.151E+02   0.249E+02 0.268E+02 -.146E+02   0.214E+01 0.519E+00 -.386E+00   -.815E-02 0.104E-03 0.382E-02
   -.788E+02 0.208E+02 -.965E+02   0.104E+03 -.314E+02 0.105E+03   -.255E+02 0.106E+02 -.875E+01   -.393E-02 -.474E-02 -.266E-02
   0.874E+02 0.955E+02 0.632E+02   -.113E+03 -.995E+02 -.787E+02   0.260E+02 0.407E+01 0.155E+02   -.156E-02 0.669E-02 0.545E-02
   -.781E+02 -.199E+02 -.954E+02   0.103E+03 0.307E+02 0.104E+03   -.253E+02 -.107E+02 -.865E+01   -.497E-02 0.602E-02 0.869E-03
   0.868E+02 -.940E+02 0.634E+02   -.113E+03 0.980E+02 -.791E+02   0.260E+02 -.406E+01 0.157E+02   -.275E-02 0.142E-02 0.722E-03
   -.104E+03 0.367E+01 0.604E+02   0.117E+03 0.129E+02 -.758E+02   -.132E+02 -.165E+02 0.154E+02   0.579E-02 -.129E-01 -.380E-03
   -.104E+03 -.353E+01 0.609E+02   0.118E+03 -.130E+02 -.765E+02   -.131E+02 0.165E+02 0.155E+02   0.514E-02 0.139E-01 0.103E-02
   0.115E+03 -.559E+02 -.387E+02   -.128E+03 0.597E+02 0.628E+02   0.134E+02 -.386E+01 -.241E+02   0.495E-02 -.175E-02 -.572E-02
   0.115E+03 0.570E+02 -.374E+02   -.128E+03 -.609E+02 0.614E+02   0.132E+02 0.394E+01 -.241E+02   0.259E-02 0.245E-02 -.167E-02
   -.782E+02 0.208E+02 -.968E+02   0.104E+03 -.314E+02 0.105E+03   -.254E+02 0.107E+02 -.870E+01   -.642E-02 -.305E-02 0.634E-02
   0.888E+02 0.956E+02 0.638E+02   -.115E+03 -.996E+02 -.793E+02   0.260E+02 0.410E+01 0.155E+02   0.145E-02 -.286E-02 0.499E-02
   -.793E+02 -.202E+02 -.963E+02   0.105E+03 0.309E+02 0.105E+03   -.253E+02 -.107E+02 -.864E+01   -.885E-02 0.235E-02 0.446E-02
   0.870E+02 -.941E+02 0.632E+02   -.113E+03 0.981E+02 -.788E+02   0.260E+02 -.414E+01 0.156E+02   -.119E-02 -.100E-02 0.476E-02
   -.104E+03 0.388E+01 0.606E+02   0.118E+03 0.126E+02 -.760E+02   -.132E+02 -.164E+02 0.154E+02   0.514E-02 -.138E-01 0.767E-03
   -.105E+03 -.461E+01 0.612E+02   0.118E+03 -.118E+02 -.768E+02   -.130E+02 0.164E+02 0.155E+02   0.675E-02 0.202E-01 -.503E-03
   0.115E+03 -.558E+02 -.376E+02   -.128E+03 0.596E+02 0.617E+02   0.133E+02 -.387E+01 -.242E+02   -.837E-03 0.256E-02 -.157E-02
   0.115E+03 0.571E+02 -.384E+02   -.128E+03 -.609E+02 0.624E+02   0.133E+02 0.390E+01 -.241E+02   0.512E-02 0.161E-02 -.442E-02
   -.799E+02 0.216E+02 -.968E+02   0.105E+03 -.322E+02 0.105E+03   -.254E+02 0.106E+02 -.869E+01   -.132E-01 -.141E-02 0.663E-02
   0.876E+02 0.957E+02 0.635E+02   -.114E+03 -.997E+02 -.790E+02   0.261E+02 0.407E+01 0.155E+02   -.486E-02 0.399E-02 0.371E-02
   -.786E+02 -.200E+02 -.963E+02   0.104E+03 0.307E+02 0.105E+03   -.254E+02 -.107E+02 -.870E+01   -.244E-02 0.569E-02 -.581E-03
   0.888E+02 -.925E+02 0.635E+02   -.115E+03 0.964E+02 -.792E+02   0.260E+02 -.406E+01 0.157E+02   0.487E-02 0.356E-02 0.639E-02
   -.104E+03 0.311E+01 0.602E+02   0.117E+03 0.135E+02 -.756E+02   -.131E+02 -.164E+02 0.153E+02   0.293E-02 -.162E-01 0.242E-02
   -.104E+03 -.341E+01 0.616E+02   0.117E+03 -.131E+02 -.773E+02   -.130E+02 0.165E+02 0.156E+02   0.625E-02 0.192E-01 -.501E-03
   0.114E+03 -.557E+02 -.372E+02   -.127E+03 0.594E+02 0.613E+02   0.133E+02 -.384E+01 -.242E+02   0.171E-02 -.117E-02 -.634E-03
   0.114E+03 0.564E+02 -.385E+02   -.127E+03 -.603E+02 0.626E+02   0.132E+02 0.395E+01 -.241E+02   0.260E-02 0.593E-03 0.897E-03
   -.791E+02 0.214E+02 -.969E+02   0.105E+03 -.321E+02 0.106E+03   -.254E+02 0.106E+02 -.875E+01   -.604E-02 -.109E-01 0.272E-02
   0.870E+02 0.943E+02 0.634E+02   -.113E+03 -.982E+02 -.790E+02   0.259E+02 0.401E+01 0.156E+02   -.491E-02 0.532E-02 0.287E-02
   -.785E+02 -.215E+02 -.957E+02   0.104E+03 0.322E+02 0.104E+03   -.254E+02 -.107E+02 -.871E+01   -.290E-02 0.126E-01 -.603E-02
   0.877E+02 -.941E+02 0.636E+02   -.114E+03 0.980E+02 -.791E+02   0.258E+02 -.399E+01 0.156E+02   -.184E-02 -.266E-02 0.567E-02
   -.105E+03 0.374E+01 0.605E+02   0.119E+03 0.127E+02 -.760E+02   -.133E+02 -.164E+02 0.154E+02   0.230E-03 -.899E-02 0.104E-02
   -.105E+03 -.341E+01 0.611E+02   0.119E+03 -.130E+02 -.767E+02   -.132E+02 0.164E+02 0.155E+02   0.137E-02 0.910E-02 0.253E-03
   0.114E+03 -.556E+02 -.376E+02   -.128E+03 0.596E+02 0.617E+02   0.132E+02 -.404E+01 -.242E+02   0.490E-02 -.750E-02 -.848E-03
   0.114E+03 0.558E+02 -.378E+02   -.128E+03 -.600E+02 0.619E+02   0.132E+02 0.418E+01 -.242E+02   0.466E-02 0.396E-02 0.491E-03
   -.785E+02 0.215E+02 -.957E+02   0.104E+03 -.322E+02 0.104E+03   -.254E+02 0.107E+02 -.872E+01   -.272E-02 -.130E-01 -.564E-02
   0.875E+02 0.935E+02 0.630E+02   -.113E+03 -.975E+02 -.785E+02   0.259E+02 0.402E+01 0.155E+02   -.417E-02 0.111E-01 0.801E-02
   -.785E+02 -.209E+02 -.967E+02   0.104E+03 0.315E+02 0.105E+03   -.254E+02 -.106E+02 -.875E+01   -.374E-02 0.128E-01 0.353E-02
   0.868E+02 -.944E+02 0.634E+02   -.113E+03 0.983E+02 -.789E+02   0.258E+02 -.401E+01 0.156E+02   -.490E-02 -.788E-02 0.308E-02
   -.106E+03 0.350E+01 0.611E+02   0.119E+03 0.129E+02 -.767E+02   -.132E+02 -.164E+02 0.155E+02   0.848E-03 -.793E-02 0.503E-03
   -.105E+03 -.155E+01 0.606E+02   0.118E+03 -.150E+02 -.762E+02   -.132E+02 0.164E+02 0.155E+02   -.377E-02 0.114E-01 0.517E-02
   0.114E+03 -.550E+02 -.386E+02   -.127E+03 0.591E+02 0.628E+02   0.132E+02 -.410E+01 -.242E+02   0.878E-02 -.876E-02 0.270E-02
   0.115E+03 0.557E+02 -.375E+02   -.128E+03 -.597E+02 0.616E+02   0.132E+02 0.404E+01 -.242E+02   0.666E-02 0.851E-02 -.218E-03
   -.785E+02 0.209E+02 -.968E+02   0.104E+03 -.315E+02 0.106E+03   -.254E+02 0.106E+02 -.876E+01   -.351E-02 -.127E-01 0.191E-02
   0.877E+02 0.942E+02 0.635E+02   -.114E+03 -.982E+02 -.791E+02   0.258E+02 0.399E+01 0.156E+02   -.210E-02 0.428E-02 0.549E-02
   -.791E+02 -.214E+02 -.970E+02   0.105E+03 0.320E+02 0.106E+03   -.254E+02 -.106E+02 -.875E+01   -.547E-02 0.115E-01 0.571E-03
   0.874E+02 -.936E+02 0.630E+02   -.113E+03 0.975E+02 -.785E+02   0.259E+02 -.401E+01 0.155E+02   -.507E-02 -.115E-01 0.768E-02
   -.105E+03 0.146E+01 0.607E+02   0.118E+03 0.151E+02 -.762E+02   -.132E+02 -.164E+02 0.154E+02   -.460E-02 -.109E-01 0.587E-02
   -.105E+03 -.375E+01 0.605E+02   0.119E+03 -.126E+02 -.760E+02   -.133E+02 0.164E+02 0.154E+02   -.161E-03 0.835E-02 0.141E-02
   0.114E+03 -.558E+02 -.378E+02   -.128E+03 0.600E+02 0.618E+02   0.132E+02 -.416E+01 -.242E+02   0.548E-02 -.462E-02 0.757E-03
   0.114E+03 0.550E+02 -.386E+02   -.127E+03 -.591E+02 0.627E+02   0.132E+02 0.410E+01 -.242E+02   0.901E-02 0.907E-02 0.301E-02
   -.785E+02 0.199E+02 -.963E+02   0.104E+03 -.306E+02 0.105E+03   -.254E+02 0.107E+02 -.870E+01   -.198E-02 -.571E-02 0.247E-02
   0.871E+02 0.941E+02 0.633E+02   -.113E+03 -.981E+02 -.789E+02   0.260E+02 0.413E+01 0.156E+02   -.441E-03 -.177E-02 0.399E-02
   -.783E+02 -.208E+02 -.969E+02   0.104E+03 0.314E+02 0.106E+03   -.254E+02 -.106E+02 -.870E+01   -.641E-02 0.308E-02 0.505E-02
   0.876E+02 -.957E+02 0.635E+02   -.114E+03 0.997E+02 -.790E+02   0.261E+02 -.407E+01 0.155E+02   -.539E-02 -.711E-02 0.503E-02
   -.104E+03 0.323E+01 0.617E+02   0.117E+03 0.133E+02 -.773E+02   -.130E+02 -.165E+02 0.156E+02   0.585E-02 -.192E-01 0.148E-03
   -.105E+03 -.392E+01 0.605E+02   0.118E+03 -.126E+02 -.760E+02   -.132E+02 0.164E+02 0.154E+02   0.612E-02 0.145E-01 0.275E-03
   0.115E+03 -.570E+02 -.384E+02   -.128E+03 0.609E+02 0.625E+02   0.133E+02 -.391E+01 -.241E+02   0.284E-02 -.657E-03 -.581E-02
   0.114E+03 0.556E+02 -.373E+02   -.127E+03 -.594E+02 0.614E+02   0.133E+02 0.384E+01 -.242E+02   0.392E-02 0.229E-02 0.665E-03
   -.782E+02 0.200E+02 -.953E+02   0.104E+03 -.307E+02 0.104E+03   -.253E+02 0.107E+02 -.865E+01   -.541E-02 -.565E-02 0.309E-04
   0.887E+02 0.924E+02 0.635E+02   -.115E+03 -.963E+02 -.792E+02   0.260E+02 0.406E+01 0.157E+02   0.450E-02 -.230E-02 0.573E-02
   -.798E+02 -.216E+02 -.968E+02   0.105E+03 0.322E+02 0.105E+03   -.254E+02 -.106E+02 -.869E+01   -.126E-01 0.205E-02 0.277E-02
   0.875E+02 -.958E+02 0.633E+02   -.114E+03 0.998E+02 -.788E+02   0.260E+02 -.407E+01 0.155E+02   -.124E-02 -.185E-02 0.442E-02
   -.105E+03 0.360E+01 0.610E+02   0.118E+03 0.129E+02 -.766E+02   -.131E+02 -.165E+02 0.155E+02   0.622E-02 -.154E-01 0.670E-03
   -.104E+03 -.292E+01 0.602E+02   0.117E+03 -.137E+02 -.756E+02   -.131E+02 0.164E+02 0.154E+02   0.239E-02 0.153E-01 0.247E-02
   0.114E+03 -.563E+02 -.384E+02   -.127E+03 0.601E+02 0.625E+02   0.132E+02 -.394E+01 -.241E+02   0.337E-02 -.135E-02 0.178E-02
   0.115E+03 0.560E+02 -.384E+02   -.128E+03 -.598E+02 0.625E+02   0.134E+02 0.388E+01 -.241E+02   0.134E-02 -.107E-03 -.753E-02
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   0.695E+01 -.193E+02 -.183E+01   -.653E+01 0.182E+02 0.253E+01   -.351E+00 0.933E+00 -.696E+00   0.861E-03 -.290E-03 -.110E-02
   0.661E+01 0.186E+02 -.270E+01   -.630E+01 -.175E+02 0.335E+01   -.263E+00 -.922E+00 -.668E+00   -.573E-03 -.112E-02 -.777E-03
   0.695E+01 -.197E+02 -.207E+01   -.657E+01 0.186E+02 0.278E+01   -.343E+00 0.972E+00 -.705E+00   0.822E-03 0.548E-03 -.967E-03
   0.663E+01 0.187E+02 -.211E+01   -.628E+01 -.175E+02 0.287E+01   -.278E+00 -.977E+00 -.749E+00   -.336E-04 -.868E-03 -.864E-03
 -----------------------------------------------------------------------------------------------
   -.900E+02 0.405E-01 0.101E+03   -.850E-12 -.106E-11 0.449E-12   0.906E+02 -.415E-01 -.106E+03   -.227E+00 0.509E-03 0.357E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57121      3.57559      2.20466         0.101977     -0.032981      0.192240
      4.50189      1.78625      4.73522         0.056100      0.000860      0.063820
      1.71736      3.57069      7.08491        -0.025158      0.034621      0.140587
      4.64277      1.78545      9.61210         0.084568      0.017547      0.156885
      1.86185      3.57430     11.96594        -0.014315     -0.005110      0.040836
      4.79080      1.78903     14.49246        -0.034795     -0.050910      0.136283
      1.57943      8.93093      2.20506        -0.020319     -0.003829      0.071217
      4.50576      7.14330      4.73805        -0.013124     -0.026286      0.109973
      1.72383      8.93215      7.08227        -0.052018     -0.063612      0.164562
      4.64884      7.14191      9.61630        -0.004358      0.009607      0.078549
      1.86522      8.92987     11.96360        -0.015648      0.023566      0.110099
      4.79404      7.14067     14.49385        -0.062500      0.068332      0.159290
      1.57309     14.28746      2.20080         0.081084     -0.011250      0.159087
      4.50233     12.49837      4.73992        -0.018851      0.010839      0.051093
      1.72118     14.28417      7.08138        -0.040417      0.050087      0.129330
      4.64092     12.49769      9.61621         0.106538      0.025291      0.185949
      1.86138     14.28709     11.96081         0.059009     -0.005682      0.066781
      4.78701     12.50238     14.49640        -0.026643     -0.043526      0.129393
      7.28168      3.57539      2.39016         0.096714     -0.026347      0.195439
     10.21220      1.78630      4.92072         0.058490     -0.002743      0.065849
      7.42766      3.57050      7.27072        -0.023559      0.041817      0.135836
     10.35324      1.78557      9.79751         0.080145      0.016002      0.161812
      7.57232      3.57439     12.15155        -0.017751     -0.008382      0.038983
     10.50147      1.78915     14.67824        -0.045760     -0.054284      0.130602
      7.29002      8.93084      2.39064        -0.029285     -0.003133      0.069826
     10.21642      7.14329      4.92335        -0.023042     -0.025623      0.117754
      7.43441      8.93239      7.26760        -0.060785     -0.072073      0.171739
     10.35965      7.14222      9.80190        -0.017632      0.002837      0.079494
      7.57594      8.92969     12.14907        -0.027264      0.028837      0.115086
     10.50468      7.14080     14.67922        -0.073033      0.064868      0.164454
      7.28359     14.28746      2.38654         0.076173     -0.011852      0.156390
     10.21261     12.49830      4.92579        -0.017562      0.013785      0.042575
      7.43140     14.28404      7.26702        -0.037135      0.054177      0.129539
     10.35142     12.49748      9.80155         0.101277      0.030175      0.193030
      7.57167     14.28699     12.14647         0.059594     -0.001125      0.064211
     10.49758     12.50227     14.68184        -0.033770     -0.039912      0.135078
      1.45264      3.73403      3.98463        -0.018180     -0.005824     -0.063320
      1.57768      1.83432      1.81554        -0.068523      0.093168      0.016910
      4.22644      1.63078      1.63561         0.048006      0.014180     -0.114751
      4.51074      3.52697      4.34080        -0.024763     -0.078635      0.038558
     11.39839      0.54949      4.53587        -0.030793      0.063746     -0.034644
      2.76162      4.80507      1.81555        -0.008876     -0.034057     -0.035767
      0.12559      4.21678      1.37320        -0.066412     -0.029439      0.057729
      3.05207      1.14227      3.90808        -0.064265      0.030992     -0.056404
      1.59053      3.73008      8.86270         0.016736     -0.017168     -0.038411
      1.72319      1.83242      6.69317        -0.127867      0.094441     -0.013410
      4.36780      1.62739      6.51030         0.119722      0.049374     -0.046640
      4.65159      3.52699      9.22327        -0.044948     -0.088959      0.030686
     11.53922      0.54884      9.41476        -0.023139      0.061764     -0.035863
      2.90080      4.80340      6.69679         0.046414     -0.006729     -0.046964
      0.26567      4.21616      6.25656        -0.031916     -0.044362     -0.064206
      3.19501      1.14453      8.78266        -0.066149      0.037937      0.018586
      1.73303      3.73596     13.74000         0.137671     -0.070312     -0.039944
      1.86402      1.83453     11.57088        -0.028236      0.076925      0.024480
      4.51588      1.62875     11.39146         0.031847      0.017016     -0.081323
      4.80112      3.53013     14.10151        -0.160078     -0.168919     -0.006512
     11.68354      0.54829     14.29586        -0.028555      0.125657     -0.049731
      3.04794      4.80551     11.57374         0.004631     -0.055923     -0.046600
      0.40788      4.21763     11.13752        -0.006436     -0.038660     -0.067984
      3.33669      1.14310     13.66427         0.005375      0.074001     -0.041003
      1.45284      9.09261      3.98130         0.051103     -0.044990     -0.041388
      1.58822      7.19225      1.81286        -0.037004      0.035641      0.027090
      4.23767      6.98233      1.63850         0.009187      0.027272     -0.118119
      4.51704      8.88090      4.34568        -0.086254     -0.041233     -0.001047
     11.40280      5.91209      4.53758         0.026929     -0.023313     -0.028513
      2.76432     10.16332      1.81776         0.023204      0.001271     -0.023835
      0.12887      9.58199      1.37658        -0.018443     -0.039522     -0.042707
      3.05703      6.48988      3.90964        -0.035727      0.044558     -0.056549
      1.59719      9.09069      8.86414         0.003542     -0.024658     -0.118446
      1.73005      7.18992      6.69198        -0.036054      0.105808      0.031231
      4.37862      6.98138      6.51550         0.009683      0.020467     -0.044085
      4.65761      8.88062      9.22422        -0.025104     -0.025986      0.029140
     11.54458      5.90981      9.41502         0.024206     -0.008752     -0.023330
      2.90919     10.16548      6.69936         0.008089     -0.146246     -0.070431
      0.27279      9.58279      6.25336         0.007852     -0.055182      0.002389
      3.19899      6.49137      8.78803        -0.029290      0.033841     -0.043370
      1.73825      9.09166     13.74101         0.007130     -0.019591     -0.041792
      1.87618      7.19234     11.57155        -0.080110      0.033772      0.000226
      4.52273      6.98086     11.39266         0.042172      0.039796     -0.037134
      4.79951      8.88274     14.10304        -0.025673     -0.098975      0.034494
     11.68943      5.90728     14.29689         0.012871      0.157624     -0.081535
      3.05187     10.16077     11.57733         0.027025      0.028627     -0.024538
      0.41645      9.58312     11.13526        -0.036873     -0.042589     -0.056426
      3.34258      6.49008     13.66497         0.011040      0.055670     -0.002780
      1.44618     14.44425      3.98011         0.026230     -0.013696     -0.076620
      1.58244     12.54639      1.81221        -0.055422      0.084099      0.023158
      4.23107     12.34242      1.63652         0.023159      0.018729     -0.031198
      4.50441     14.23833      4.34542        -0.024212     -0.075789      0.023008
     11.39881     11.26726      4.53367         0.003989      0.067488     -0.049908
      2.75907     15.52412      1.81764        -0.022431     -0.055332     -0.032299
      0.12525     14.92869      1.37158        -0.066357     -0.037954      0.017515
      3.04827     11.85511      3.91136        -0.001206      0.040299     -0.060048
      1.58587     14.44253      8.86155         0.055134     -0.016992     -0.118244
      1.73111     12.54295      6.68993        -0.152808      0.168618      0.000813
      4.37387     12.33701      6.51440         0.125037      0.065326     -0.040292
      4.64794     14.23810      9.22746        -0.076200     -0.077555      0.009860
     11.54168     11.26817      9.41221        -0.005198      0.028162     -0.035610
      2.90359     15.52493      6.69869        -0.031879     -0.133432     -0.049019
      0.26653     14.92996      6.25331         0.011584     -0.073654     -0.047216
      3.19568     11.85614      8.78515        -0.079151      0.025438      0.039457
      1.72740     14.44579     13.73624         0.118574     -0.048835     -0.051826
      1.87043     12.54591     11.56648        -0.025509      0.088579      0.036279
      4.52285     12.33873     11.39528        -0.025064      0.003131     -0.042131
      4.79299     14.24027     14.10489        -0.123293     -0.083439     -0.015600
     11.68092     11.26976     14.29319         0.047171      0.000489     -0.045695
      3.04784     15.52375     11.57581        -0.033294     -0.068292     -0.033938
      0.41153     14.93118     11.13378        -0.061662     -0.031200     -0.050554
      3.33508     11.85653     13.66791        -0.025968      0.046724     -0.068630
      7.16315      3.73398      4.17020        -0.023351     -0.005075     -0.062166
      7.28815      1.83442      2.00127        -0.072460      0.089009      0.013895
      9.93664      1.63069      1.82130         0.051904      0.016090     -0.116812
     10.22134      3.52705      4.52648        -0.032362     -0.082357      0.034548
      5.68797      0.54955      4.35033        -0.028303      0.062181     -0.035868
      8.47188      4.80496      2.00122        -0.007514     -0.031560     -0.037169
      5.83580      4.21678      1.55884        -0.063030     -0.030570      0.055845
      8.76240      1.14224      4.09353        -0.063499      0.031774     -0.052775
      7.30088      3.73008      9.04792         0.013560     -0.016070     -0.024998
      7.43349      1.83284      6.87885        -0.126258      0.081372     -0.014948
     10.07823      1.62732      6.69595         0.118464      0.050381     -0.049187
     10.36210      3.52686      9.40896        -0.049537     -0.084841      0.027336
      5.82907      0.54863      9.22909        -0.029488      0.067984     -0.034902
      8.61107      4.80294      6.88235         0.049746      0.006682     -0.045396
      5.97616      4.21615      6.44245        -0.036684     -0.043232     -0.071955
      8.90540      1.14445      8.96831        -0.067254      0.038986      0.016429
      7.44351      3.73589     13.92534         0.132827     -0.067408     -0.031977
      7.57411      1.83484     11.75641        -0.020781      0.068012      0.025550
     10.22629      1.62888     11.57700         0.026668      0.014756     -0.080948
     10.51154      3.53020     14.28725        -0.164185     -0.170984     -0.007586
      5.97328      0.54836     14.11024        -0.029765      0.122250     -0.048998
      8.75824      4.80544     11.75940         0.006872     -0.053276     -0.049555
      6.11820      4.21767     11.32330        -0.006651     -0.038121     -0.074103
      9.04678      1.14313     13.85002         0.011976      0.076072     -0.046261
      7.16315      9.09260      4.16669         0.049144     -0.043322     -0.036548
      7.29846      7.19246      1.99856        -0.034805      0.027944      0.026056
      9.94807      6.98234      1.82431         0.006766      0.026831     -0.125803
     10.22746      8.88076      4.53135        -0.087064     -0.037181     -0.002561
      5.69266      5.91213      4.35193         0.021263     -0.024369     -0.023780
      8.47447     10.16314      2.00343         0.028879      0.007890     -0.025414
      5.83913      9.58200      1.56241        -0.017254     -0.039464     -0.051099
      8.76734      6.48983      4.09520        -0.033758      0.045522     -0.054277
      7.30790      9.09052      9.04968        -0.008539     -0.018146     -0.115757
      7.44015      7.19025      6.87755        -0.027625      0.097201      0.032319
     10.08928      6.98156      6.70118        -0.000183      0.015856     -0.046727
     10.36830      8.88075      9.40997        -0.036203     -0.029992      0.025224
      5.83436      5.90978      9.22929         0.021107     -0.008344     -0.020824
      8.61936     10.16559      6.88519         0.014831     -0.152510     -0.079103
      5.98306      9.58276      6.43895         0.009046     -0.054778      0.001666
      8.90919      6.49131      8.97380        -0.022917      0.035883     -0.049524
      7.44873      9.09160     13.92647        -0.000783     -0.016037     -0.037911
      7.58662      7.19278     11.75727        -0.080783      0.019853     -0.003785
     10.23311      6.98077     11.57846         0.042211      0.040769     -0.042609
     10.51007      8.88289     14.28871        -0.030518     -0.102416      0.032034
      5.97915      5.90744     14.11117         0.012057      0.151809     -0.078690
      8.76193     10.16055     11.76309         0.035133      0.037310     -0.028722
      6.12672      9.58317     11.32122        -0.036084     -0.041787     -0.070233
      9.05267      6.48997     13.85048         0.018036      0.058532      0.000764
      7.15642     14.44424      4.16585         0.028819     -0.014341     -0.079746
      7.29281     12.54636      1.99779        -0.056456      0.085509      0.023506
      9.94141     12.34241      1.82243         0.023504      0.018362     -0.041340
     10.21464     14.23832      4.53086        -0.018982     -0.076137      0.027129
      5.68842     11.26727      4.34803         0.005400      0.067200     -0.050412
      8.46946     15.52423      2.00330        -0.023629     -0.061548     -0.034340
      5.83543     14.92871      1.55721        -0.061447     -0.039807      0.017217
      8.75865     11.85512      4.09697        -0.002722      0.038949     -0.060413
      7.29615     14.44260      9.04725         0.056063     -0.018746     -0.121446
      7.44172     12.54276      6.87571        -0.160905      0.174176     -0.004028
     10.08402     12.33694      6.69994         0.131146      0.066281     -0.038464
     10.35828     14.23842      9.41301        -0.074866     -0.087712      0.011375
      5.83115     11.26876      9.22652         0.000107      0.007529     -0.030860
      8.61406     15.52494      6.88426        -0.036748     -0.131900     -0.046946
      5.97680     14.92999      6.43877         0.013293     -0.074071     -0.043838
      8.90574     11.85607      8.97035        -0.069144      0.028317      0.052813
      7.43787     14.44576     13.92165         0.114971     -0.047537     -0.045992
      7.58083     12.54613     11.75213        -0.028231      0.081670      0.033527
     10.23318     12.33878     11.58133        -0.024472      0.002216     -0.057243
     10.50341     14.24043     14.29052        -0.127220     -0.090586     -0.015719
      5.97051     11.26999     14.10749         0.046745     -0.006403     -0.042744
      8.75817     15.52349     11.76137        -0.032246     -0.060452     -0.032834
      6.12196     14.93121     11.31927        -0.063189     -0.031875     -0.045592
      9.04534     11.85648     13.85339        -0.022670      0.047424     -0.065607
     11.52539      4.37394      5.02966         0.074060     -0.112272     -0.007776
      2.88366      0.98707      2.31083         0.058237      0.120397     -0.016056
     11.66728      4.37295      9.91044         0.047485     -0.116364     -0.007178
      3.02791      0.98734      7.18780         0.030708      0.064169     -0.014556
     11.81273      4.37431     14.78774         0.037960     -0.113995     -0.029486
      3.17163      0.98769     12.06594         0.036555      0.107622      0.045568
     11.52943      9.73324      5.02743         0.043840     -0.142584      0.022335
      2.89160      6.33989      2.31133         0.056251      0.150427      0.004133
     11.67163      9.73339      9.90823         0.061430     -0.154482      0.001023
      3.03387      6.33852      7.19063         0.026863      0.163881     -0.005523
     11.81405      9.73452     14.78725         0.025409     -0.162237      0.000104
      3.17846      6.33994     12.06763         0.045586      0.138245      0.022076
     11.52251     15.08551      5.02588         0.031143     -0.116201      0.048866
      2.88734     11.69995      2.31325         0.042524      0.115445     -0.005135
     11.66392     15.08614      9.90777         0.057215     -0.122365     -0.010783
      3.03239     11.69871      7.19122         0.042398      0.109970     -0.040462
     11.80813     15.08570     14.78489         0.030626     -0.060093     -0.013289
      3.17475     11.69906     12.06966         0.068119      0.109857     -0.008176
      5.81507      4.37381      4.84425         0.073508     -0.110548     -0.011168
      8.59393      0.98698      2.49636         0.059803      0.123078     -0.012842
      5.95696      4.37292      9.72492         0.045291     -0.116003     -0.008558
      8.73819      0.98752      7.37337         0.031845      0.056734     -0.013475
      6.10245      4.37429     14.60212         0.036108     -0.112630     -0.032341
      8.88189      0.98762     12.25140         0.036196      0.111043      0.051002
      5.81905      9.73327      4.84182         0.044233     -0.144537      0.020078
      8.60181      6.33982      2.49690         0.058827      0.153105      0.003248
      5.96125      9.73343      9.72259         0.061770     -0.153488      0.001638
      8.74412      6.33837      7.37609         0.030308      0.168343     -0.001588
      6.10357      9.73453     14.60164         0.028727     -0.163364      0.000209
      8.88869      6.33983     12.25308         0.048587      0.141998      0.027345
      5.81210     15.08556      4.84018         0.033536     -0.114840      0.052806
      8.59759     11.69981      2.49885         0.049685      0.114230     -0.002929
      5.95345     15.08601      9.72223         0.059689     -0.120540     -0.014420
      8.74277     11.69844      7.37661         0.041017      0.118748     -0.036228
      6.09786     15.08565     14.59925         0.028976     -0.058247     -0.013120
      8.88492     11.69893     12.25508         0.072582      0.112847     -0.002994
 -----------------------------------------------------------------------------------
    total drift:                                0.352571     -0.000454     -4.472003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2067.94974628 eV

  energy  without entropy=    -2067.94974628  energy(sigma->0) =    -2067.94974628

 d Force = 0.2951356E-01[-0.856E-02, 0.676E-01]  d Energy = 0.2635279E-01 0.316E-02
 d Force =-0.3912979E+02[-0.393E+02,-0.390E+02]  d Ewald  =-0.5008785E+02 0.110E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8701: real time      2.8717


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0675
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23612.16 KBytes
  max/ min on nodes  :       5903.23       5902.89

    ORTHCH:  cpu time      0.8558: real time      0.8566
     LOOP+:  cpu time    146.7001: real time    146.9689


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1099: real time      1.1103
    SETDIJ:  cpu time      1.7460: real time      1.7470
     EDDAV:  cpu time     12.1552: real time     12.1636
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.4401: real time      0.4401
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.4553: real time     15.4651

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.7419152E-02  (-0.2392215E+01)
 number of electron    1296.0000143 magnetization     144.0000023
 augmentation part      230.4864967 magnetization     101.3378306

 Broyden mixing:
  rms(total) = 0.18439E+00    rms(broyden)= 0.18393E+00
  rms(prec ) = 0.18953E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29068.24995342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.23253671
  PAW double counting   =    190076.33116865  -190950.60972674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.42120912
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.95712536 eV

  energy without entropy =    -2067.95712536  energy(sigma->0) =    -2067.95712536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1229: real time      1.1400
    SETDIJ:  cpu time      1.7531: real time      1.7540
    EDDIAG:  cpu time      2.3883: real time      2.3904
  RMM-DIIS:  cpu time      8.4354: real time      8.4425
    ORTHCH:  cpu time      0.6704: real time      0.6711
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3514: real time      0.3515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.7239: real time     14.7519

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) :-0.3003537E-01  (-0.5334097E-01)
 number of electron    1296.0000143 magnetization     144.0000024
 augmentation part      230.3828404 magnetization     101.3410093

 Broyden mixing:
  rms(total) = 0.12249E+00    rms(broyden)= 0.12244E+00
  rms(prec ) = 0.12594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29067.52025712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.00636084
  PAW double counting   =    189997.71149842  -190872.57215694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.37266449
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.98716073 eV

  energy without entropy =    -2067.98716073  energy(sigma->0) =    -2067.98716073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1395
    SETDIJ:  cpu time      1.7938: real time      1.7947
    EDDIAG:  cpu time      2.4028: real time      2.4048
  RMM-DIIS:  cpu time      8.6641: real time      8.6724
    ORTHCH:  cpu time      0.6812: real time      0.6820
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3487: real time      0.3487
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0159: real time     15.0447

 eigenvalue-minimisations  :  3647
 total energy-change (2. order) :-0.1447807E-01  (-0.1158578E-01)
 number of electron    1296.0000143 magnetization     144.0000024
 augmentation part      230.5381954 magnetization     101.3043444

 Broyden mixing:
  rms(total) = 0.95475E-01    rms(broyden)= 0.95442E-01
  rms(prec ) = 0.98510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5935
  0.7768  0.4102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.35197266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.02817339
  PAW double counting   =    189978.41633438  -190852.74520249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.10902997
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00163880 eV

  energy without entropy =    -2068.00163880  energy(sigma->0) =    -2068.00163880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1375
    SETDIJ:  cpu time      1.7501: real time      1.7511
    EDDIAG:  cpu time      2.5114: real time      2.5138
  RMM-DIIS:  cpu time      8.8534: real time      8.8605
    ORTHCH:  cpu time      0.6760: real time      0.6767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3522: real time      0.3523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.2664: real time     15.2945

 eigenvalue-minimisations  :  3798
 total energy-change (2. order) :-0.8362008E-03  (-0.2070118E-02)
 number of electron    1296.0000143 magnetization     144.0000024
 augmentation part      230.4053672 magnetization     101.3347949

 Broyden mixing:
  rms(total) = 0.65890E-01    rms(broyden)= 0.65863E-01
  rms(prec ) = 0.67771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  1.0410  0.6597  0.3196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.62744193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.78210908
  PAW double counting   =    189976.93533775  -190851.72404577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.12849268
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00247500 eV

  energy without entropy =    -2068.00247500  energy(sigma->0) =    -2068.00247500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1375
    SETDIJ:  cpu time      1.7501: real time      1.7507
    EDDIAG:  cpu time      2.3837: real time      2.3858
  RMM-DIIS:  cpu time      8.8731: real time      8.8817
    ORTHCH:  cpu time      0.6798: real time      0.6798
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3518: real time      0.3526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.1622: real time     15.1908

 eigenvalue-minimisations  :  3842
 total energy-change (2. order) :-0.1746117E-03  (-0.6732200E-03)
 number of electron    1296.0000143 magnetization     144.0000025
 augmentation part      230.4627669 magnetization     101.3228725

 Broyden mixing:
  rms(total) = 0.37544E-01    rms(broyden)= 0.37518E-01
  rms(prec ) = 0.38465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  1.1624  1.1624  0.5915  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.23479714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.92292872
  PAW double counting   =    189976.73129564  -190851.35900013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.82313525
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00264961 eV

  energy without entropy =    -2068.00264961  energy(sigma->0) =    -2068.00264961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1379
    SETDIJ:  cpu time      1.7549: real time      1.7554
    EDDIAG:  cpu time      2.3712: real time      2.3736
  RMM-DIIS:  cpu time      8.6264: real time      8.6340
    ORTHCH:  cpu time      0.6613: real time      0.6619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3545: real time      0.3551
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8919: real time     14.9203

 eigenvalue-minimisations  :  3677
 total energy-change (2. order) :-0.1234480E-03  (-0.2139819E-03)
 number of electron    1296.0000143 magnetization     144.0000025
 augmentation part      230.4574261 magnetization     101.3214410

 Broyden mixing:
  rms(total) = 0.21211E-01    rms(broyden)= 0.21181E-01
  rms(prec ) = 0.21634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9218
  1.4842  1.4842  0.7516  0.5769  0.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.27920338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.86773451
  PAW double counting   =    189980.69063957  -190855.29050703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.75149527
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00277306 eV

  energy without entropy =    -2068.00277306  energy(sigma->0) =    -2068.00277306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1380
    SETDIJ:  cpu time      1.7537: real time      1.7542
    EDDIAG:  cpu time      2.3696: real time      2.3722
  RMM-DIIS:  cpu time      8.2303: real time      8.2386
    ORTHCH:  cpu time      0.6889: real time      0.6897
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3512: real time      0.3513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     14.5202: real time     14.5470

 eigenvalue-minimisations  :  3431
 total energy-change (2. order) :-0.1394858E-03  (-0.6603195E-04)
 number of electron    1296.0000143 magnetization     144.0000025
 augmentation part      230.4469089 magnetization     101.3258188

 Broyden mixing:
  rms(total) = 0.15440E-01    rms(broyden)= 0.15406E-01
  rms(prec ) = 0.15650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9302
  1.6832  1.6832  0.8483  0.3115  0.5859  0.4694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.32000940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.84360681
  PAW double counting   =    189982.41492616  -190857.08518813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.61630654
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00291255 eV

  energy without entropy =    -2068.00291255  energy(sigma->0) =    -2068.00291255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1215: real time      1.1385
    SETDIJ:  cpu time      1.7526: real time      1.7535
    EDDIAG:  cpu time      2.3549: real time      2.3568
  RMM-DIIS:  cpu time      6.7753: real time      6.7812
    ORTHCH:  cpu time      0.6652: real time      0.6658
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     12.6703: real time     12.6966

 eigenvalue-minimisations  :  2545
 total energy-change (2. order) :-0.7591423E-04  (-0.2653378E-04)
 number of electron    1296.0000143 magnetization     144.0000025
 augmentation part      230.4469089 magnetization     101.3258188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.32243483
  Ewald energy   TEWEN  =    -60118.86441085
  -Hartree energ DENC   =    -29066.24198123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.86195865
  PAW double counting   =    189981.64264351  -190856.25230133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.77336661
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.00298846 eV

  energy without entropy =    -2068.00298846  energy(sigma->0) =    -2068.00298846


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7099       2 -54.7096       3 -54.7125       4 -54.7104       5 -54.7127
       6 -54.7142       7 -54.7089       8 -54.7080       9 -54.7100      10 -54.7082
      11 -54.7080      12 -54.7099      13 -54.7102      14 -54.7124      15 -54.7143
      16 -54.7098      17 -54.7095      18 -54.7123      19 -54.7099      20 -54.7097
      21 -54.7122      22 -54.7106      23 -54.7127      24 -54.7146      25 -54.7091
      26 -54.7083      27 -54.7099      28 -54.7088      29 -54.7081      30 -54.7103
      31 -54.7100      32 -54.7126      33 -54.7141      34 -54.7099      35 -54.7093
      36 -54.7125      37 -76.9981      38 -76.9562      39 -76.9900      40 -76.9527
      41 -77.2808      42 -77.2771      43 -76.9121      44 -76.8870      45 -77.0022
      46 -76.9727      47 -77.0079      48 -76.9517      49 -77.2781      50 -77.2940
      51 -76.8824      52 -76.9012      53 -77.0186      54 -76.9646      55 -76.9967
      56 -76.9632      57 -77.2908      58 -77.2907      59 -76.8816      60 -76.8709
      61 -77.0016      62 -76.9569      63 -76.9839      64 -76.9596      65 -77.2883
      66 -77.2852      67 -76.8769      68 -76.8740      69 -76.9837      70 -76.9511
      71 -76.9969      72 -76.9550      73 -77.2843      74 -77.2947      75 -76.8755
      76 -76.8787      77 -76.9971      78 -76.9596      79 -77.0008      80 -76.9515
      81 -77.2963      82 -77.2874      83 -76.8746      84 -76.8739      85 -76.9963
      86 -76.9530      87 -77.0047      88 -76.9632      89 -77.2909      90 -77.2783
      91 -76.9011      92 -76.8816      93 -76.9897      94 -76.9622      95 -77.0161
      96 -76.9599      97 -77.2786      98 -77.2898      99 -76.8694     100 -76.9125
     101 -77.0067     102 -76.9512     103 -77.0015     104 -76.9732     105 -77.2940
     106 -77.2803     107 -76.8868     108 -76.8809     109 -76.9977     110 -76.9570
     111 -76.9903     112 -76.9522     113 -77.2808     114 -77.2778     115 -76.9111
     116 -76.8869     117 -77.0038     118 -76.9744     119 -77.0076     120 -76.9528
     121 -77.2773     122 -77.2944     123 -76.8823     124 -76.9009     125 -77.0191
     126 -76.9653     127 -76.9963     128 -76.9640     129 -77.2899     130 -77.2914
     131 -76.8813     132 -76.8689     133 -77.0018     134 -76.9584     135 -76.9827
     136 -76.9603     137 -77.2868     138 -77.2863     139 -76.8758     140 -76.8736
     141 -76.9825     142 -76.9514     143 -76.9953     144 -76.9568     145 -77.2828
     146 -77.2964     147 -76.8754     148 -76.8764     149 -76.9969     150 -76.9617
     151 -77.0005     152 -76.9519     153 -77.2956     154 -77.2891     155 -76.8724
     156 -76.8727     157 -76.9963     158 -76.9525     159 -77.0032     160 -76.9633
     161 -77.2909     162 -77.2784     163 -76.8995     164 -76.8818     165 -76.9897
     166 -76.9617     167 -77.0172     168 -76.9581     169 -77.2787     170 -77.2889
     171 -76.8683     172 -76.9118     173 -77.0074     174 -76.9516     175 -76.9994
     176 -76.9728     177 -77.2935     178 -77.2802     179 -76.8869     180 -76.8800
     181 -89.9424     182 -89.9397     183 -89.9414     184 -89.9312     185 -89.9223
     186 -89.9437     187 -89.9343     188 -89.9393     189 -89.9396     190 -89.9406
     191 -89.9420     192 -89.9356     193 -89.9449     194 -89.9408     195 -89.9386
     196 -89.9236     197 -89.9315     198 -89.9434     199 -89.9434     200 -89.9390
     201 -89.9416     202 -89.9317     203 -89.9228     204 -89.9450     205 -89.9342
     206 -89.9400     207 -89.9412     208 -89.9423     209 -89.9431     210 -89.9359
     211 -89.9438     212 -89.9407     213 -89.9384     214 -89.9221     215 -89.9318
     216 -89.9432



 E-fermi :   1.1606     XC(G=0): -10.3011     alpha+bet : -9.3136

 Fermi energy:         1.1606366576

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7032      1.00000
      2     -19.5594      1.00000
      3     -19.5490      1.00000
      4     -19.5388      1.00000
      5     -19.5250      1.00000
      6     -19.4633      1.00000
      7     -19.4632      1.00000
      8     -19.4221      1.00000
      9     -19.4111      1.00000
     10     -19.4030      1.00000
     11     -19.4022      1.00000
     12     -19.4019      1.00000
     13     -19.3982      1.00000
     14     -19.3927      1.00000
     15     -19.3923      1.00000
     16     -19.3788      1.00000
     17     -19.3787      1.00000
     18     -19.3471      1.00000
     19     -19.3469      1.00000
     20     -19.3207      1.00000
     21     -19.3202      1.00000
     22     -19.3092      1.00000
     23     -19.3089      1.00000
     24     -19.2840      1.00000
     25     -19.2833      1.00000
     26     -19.2765      1.00000
     27     -19.2762      1.00000
     28     -19.2681      1.00000
     29     -19.2563      1.00000
     30     -19.2549      1.00000
     31     -19.2463      1.00000
     32     -19.2445      1.00000
     33     -19.2370      1.00000
     34     -19.2285      1.00000
     35     -19.2263      1.00000
     36     -19.1908      1.00000
     37     -18.3845      1.00000
     38     -18.3788      1.00000
     39     -18.3741      1.00000
     40     -18.3699      1.00000
     41     -18.3677      1.00000
     42     -18.3628      1.00000
     43     -18.3074      1.00000
     44     -18.3009      1.00000
     45     -18.3007      1.00000
     46     -18.2966      1.00000
     47     -18.2964      1.00000
     48     -18.2899      1.00000
     49     -18.2896      1.00000
     50     -18.2861      1.00000
     51     -18.2858      1.00000
     52     -18.2741      1.00000
     53     -18.2736      1.00000
     54     -18.2704      1.00000
     55     -18.2701      1.00000
     56     -18.2588      1.00000
     57     -18.2520      1.00000
     58     -18.2210      1.00000
     59     -18.2207      1.00000
     60     -18.2189      1.00000
     61     -18.2167      1.00000
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    830      11.0386      0.00000
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    894      12.2810      0.00000
    895      12.2824      0.00000
    896      12.3253      0.00000
 Fermi energy:         1.1606366576

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4765      1.00000
      2     -19.3291      1.00000
      3     -19.3190      1.00000
      4     -19.3098      1.00000
      5     -19.2967      1.00000
      6     -19.2305      1.00000
      7     -19.2304      1.00000
      8     -19.1886      1.00000
      9     -19.1787      1.00000
     10     -19.1719      1.00000
     11     -19.1713      1.00000
     12     -19.1698      1.00000
     13     -19.1658      1.00000
     14     -19.1536      1.00000
     15     -19.1534      1.00000
     16     -19.1406      1.00000
     17     -19.1404      1.00000
     18     -19.1151      1.00000
     19     -19.1148      1.00000
     20     -19.0841      1.00000
     21     -19.0836      1.00000
     22     -19.0734      1.00000
     23     -19.0732      1.00000
     24     -19.0457      1.00000
     25     -19.0449      1.00000
     26     -19.0383      1.00000
     27     -19.0381      1.00000
     28     -19.0304      1.00000
     29     -19.0135      1.00000
     30     -19.0045      1.00000
     31     -19.0009      1.00000
     32     -18.9926      1.00000
     33     -18.9898      1.00000
     34     -18.9825      1.00000
     35     -18.9801      1.00000
     36     -18.9461      1.00000
     37     -18.2237      1.00000
     38     -18.2202      1.00000
     39     -18.1846      1.00000
     40     -18.1833      1.00000
     41     -18.1768      1.00000
     42     -18.1741      1.00000
     43     -18.1020      1.00000
     44     -18.1017      1.00000
     45     -18.0990      1.00000
     46     -18.0963      1.00000
     47     -18.0961      1.00000
     48     -18.0802      1.00000
     49     -18.0799      1.00000
     50     -18.0776      1.00000
     51     -18.0775      1.00000
     52     -18.0700      1.00000
     53     -18.0692      1.00000
     54     -18.0672      1.00000
     55     -18.0670      1.00000
     56     -18.0315      1.00000
     57     -18.0213      1.00000
     58     -17.9995      1.00000
     59     -17.9953      1.00000
     60     -17.9874      1.00000
     61     -17.9867      1.00000
     62     -17.9806      1.00000
     63     -17.9803      1.00000
     64     -17.9542      1.00000
     65     -17.9540      1.00000
     66     -17.9332      1.00000
     67     -17.9328      1.00000
     68     -17.9022      1.00000
     69     -17.8952      1.00000
     70     -17.8922      1.00000
     71     -17.8872      1.00000
     72     -17.8690      1.00000
     73     -17.8174      1.00000
     74     -17.8171      1.00000
     75     -17.7613      1.00000
     76     -17.7609      1.00000
     77     -17.7584      1.00000
     78     -17.7574      1.00000
     79     -17.7570      1.00000
     80     -17.7509      1.00000
     81     -17.7498      1.00000
     82     -17.7492      1.00000
     83     -17.7443      1.00000
     84     -17.7414      1.00000
     85     -17.7413      1.00000
     86     -17.7266      1.00000
     87     -17.7214      1.00000
     88     -17.7213      1.00000
     89     -17.7184      1.00000
     90     -17.7175      1.00000
     91     -17.7154      1.00000
     92     -17.7008      1.00000
     93     -17.7007      1.00000
     94     -17.6953      1.00000
     95     -17.6948      1.00000
     96     -17.6769      1.00000
     97     -17.6766      1.00000
     98     -17.6737      1.00000
     99     -17.6737      1.00000
    100     -17.6695      1.00000
    101     -17.6648      1.00000
    102     -17.6606      1.00000
    103     -17.6586      1.00000
    104     -17.6550      1.00000
    105     -17.6507      1.00000
    106     -17.6466      1.00000
    107     -17.6431      1.00000
    108     -17.6415      1.00000
    109     -17.6413      1.00000
    110     -17.6349      1.00000
    111     -17.6344      1.00000
    112     -17.6316      1.00000
    113     -17.6272      1.00000
    114     -17.6229      1.00000
    115     -17.6215      1.00000
    116     -17.6194      1.00000
    117     -17.6127      1.00000
    118     -17.6056      1.00000
    119     -17.6025      1.00000
    120     -17.6019      1.00000
    121     -17.6014      1.00000
    122     -17.5985      1.00000
    123     -17.5976      1.00000
    124     -17.5974      1.00000
    125     -17.5972      1.00000
    126     -17.5964      1.00000
    127     -17.5941      1.00000
    128     -17.5886      1.00000
    129     -17.5881      1.00000
    130     -17.5850      1.00000
    131     -17.5847      1.00000
    132     -17.5840      1.00000
    133     -17.5793      1.00000
    134     -17.5792      1.00000
    135     -17.5781      1.00000
    136     -17.5529      1.00000
    137     -17.5529      1.00000
    138     -17.5433      1.00000
    139     -17.5427      1.00000
    140     -17.5358      1.00000
    141     -17.5356      1.00000
    142     -17.5312      1.00000
    143     -17.5223      1.00000
    144     -17.4908      1.00000
    145      -6.3424      1.00000
    146      -6.3283      1.00000
    147      -6.2945      1.00000
    148      -6.2283      1.00000
    149      -6.2172      1.00000
    150      -6.2123      1.00000
    151      -6.2120      1.00000
    152      -6.1693      1.00000
    153      -6.1690      1.00000
    154      -6.1604      1.00000
    155      -6.1602      1.00000
    156      -6.1486      1.00000
    157      -6.1482      1.00000
    158      -6.1253      1.00000
    159      -6.1055      1.00000
    160      -6.1046      1.00000
    161      -6.1038      1.00000
    162      -6.1037      1.00000
    163      -6.0908      1.00000
    164      -6.0891      1.00000
    165      -6.0856      1.00000
    166      -6.0852      1.00000
    167      -6.0547      1.00000
    168      -6.0545      1.00000
    169      -6.0480      1.00000
    170      -6.0479      1.00000
    171      -6.0246      1.00000
    172      -6.0244      1.00000
    173      -6.0224      1.00000
    174      -6.0221      1.00000
    175      -6.0161      1.00000
    176      -6.0146      1.00000
    177      -5.9565      1.00000
    178      -5.9561      1.00000
    179      -5.9506      1.00000
    180      -5.9505      1.00000
    181      -4.8655      1.00000
    182      -4.8100      1.00000
    183      -4.8064      1.00000
    184      -4.7129      1.00000
    185      -4.7128      1.00000
    186      -4.7039      1.00000
    187      -4.7034      1.00000
    188      -4.6938      1.00000
    189      -4.6933      1.00000
    190      -4.6862      1.00000
    191      -4.6853      1.00000
    192      -4.6828      1.00000
    193      -4.6823      1.00000
    194      -4.6701      1.00000
    195      -4.6697      1.00000
    196      -4.6672      1.00000
    197      -4.6668      1.00000
    198      -4.6324      1.00000
    199      -4.6206      1.00000
    200      -4.6122      1.00000
    201      -4.6119      1.00000
    202      -4.5950      1.00000
    203      -4.5897      1.00000
    204      -4.5731      1.00000
    205      -4.5712      1.00000
    206      -4.5681      1.00000
    207      -4.5661      1.00000
    208      -4.5644      1.00000
    209      -4.5639      1.00000
    210      -4.5549      1.00000
    211      -4.5548      1.00000
    212      -4.5224      1.00000
    213      -4.5195      1.00000
    214      -4.5191      1.00000
    215      -4.5095      1.00000
    216      -4.4946      1.00000
    217      -4.4229      1.00000
    218      -4.4226      1.00000
    219      -4.4137      1.00000
    220      -4.4135      1.00000
    221      -4.4085      1.00000
    222      -4.4078      1.00000
    223      -4.3954      1.00000
    224      -4.3934      1.00000
    225      -4.3919      1.00000
    226      -4.3907      1.00000
    227      -4.3164      1.00000
    228      -4.3155      1.00000
    229      -4.3129      1.00000
    230      -4.3125      1.00000
    231      -4.3095      1.00000
    232      -4.3091      1.00000
    233      -4.3073      1.00000
    234      -4.3017      1.00000
    235      -4.3014      1.00000
    236      -4.3011      1.00000
    237      -4.3000      1.00000
    238      -4.2996      1.00000
    239      -4.2929      1.00000
    240      -4.2926      1.00000
    241      -4.2813      1.00000
    242      -4.2806      1.00000
    243      -4.2802      1.00000
    244      -4.2715      1.00000
    245      -4.2290      1.00000
    246      -4.2228      1.00000
    247      -4.2202      1.00000
    248      -4.2091      1.00000
    249      -4.1520      1.00000
    250      -4.1519      1.00000
    251      -4.1350      1.00000
    252      -4.1276      1.00000
    253      -4.0842      1.00000
    254      -4.0549      1.00000
    255      -4.0541      1.00000
    256      -4.0534      1.00000
    257      -4.0532      1.00000
    258      -4.0496      1.00000
    259      -4.0489      1.00000
    260      -4.0464      1.00000
    261      -4.0407      1.00000
    262      -4.0395      1.00000
    263      -4.0392      1.00000
    264      -4.0383      1.00000
    265      -4.0347      1.00000
    266      -4.0317      1.00000
    267      -4.0296      1.00000
    268      -4.0080      1.00000
    269      -4.0078      1.00000
    270      -4.0013      1.00000
    271      -4.0012      1.00000
    272      -3.9679      1.00000
    273      -3.9653      1.00000
    274      -3.9605      1.00000
    275      -3.9576      1.00000
    276      -3.9467      1.00000
    277      -3.9442      1.00000
    278      -3.9054      1.00000
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    280      -3.8899      1.00000
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    282      -3.8858      1.00000
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    284      -3.8798      1.00000
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    289      -3.2287      1.00000
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    292      -3.2188      1.00000
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    297      -3.0696      1.00000
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    300      -3.0626      1.00000
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    303      -2.9663      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.665  -0.064  -0.099  -0.047  -0.143 -11.057  -0.061  -0.096
 -0.064 -10.944   0.050  -0.130  -0.021  -0.061 -11.326   0.048
 -0.099   0.050 -10.516   0.038   0.130  -0.096   0.048 -10.911
 -0.047  -0.130   0.038 -10.721   0.050  -0.046  -0.127   0.037
 -0.143  -0.021   0.130   0.050 -10.677  -0.138  -0.020   0.126
-11.057  -0.061  -0.096  -0.046  -0.138 -11.410  -0.059  -0.092
 -0.061 -11.326   0.048  -0.127  -0.020  -0.059 -11.670   0.047
 -0.096   0.048 -10.911   0.037   0.126  -0.092   0.047 -11.269
 -0.046  -0.127   0.037 -11.111   0.049  -0.044  -0.123   0.036
 -0.138  -0.020   0.126   0.049 -11.068  -0.134  -0.020   0.122
 -0.002   0.001   0.003   0.007   0.004  -0.003   0.001   0.003
 -0.004   0.002   0.007   0.014   0.008  -0.006   0.002   0.006
  0.025  -0.023   0.008   0.008   0.039   0.025  -0.023   0.008
  0.008   0.010   0.049  -0.007  -0.004   0.008   0.010   0.049
  0.034   0.008  -0.014  -0.030  -0.008   0.035   0.008  -0.014
  0.028  -0.030   0.010   0.012   0.049   0.028  -0.030   0.010
  0.012   0.013   0.062  -0.011  -0.005   0.011   0.013   0.063
  0.045   0.012  -0.014  -0.040  -0.013   0.045   0.011  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.036   0.238   0.111   0.088  -8.191   0.035   0.230
  0.036  -7.536  -0.042  -0.001   0.017   0.035  -8.037  -0.041
  0.238  -0.042  -7.864  -0.001  -0.214   0.230  -0.041  -8.355
  0.111  -0.001  -0.001  -7.584  -0.114   0.108  -0.001  -0.001
  0.088   0.017  -0.214  -0.114  -7.669   0.085   0.017  -0.207
 -8.191   0.035   0.230   0.108   0.085  -8.645   0.034   0.222
  0.035  -8.037  -0.041  -0.001   0.017   0.034  -8.496  -0.040
  0.230  -0.041  -8.355  -0.001  -0.207   0.222  -0.040  -8.805
  0.108  -0.001  -0.001  -8.084  -0.110   0.104  -0.001  -0.001
  0.085   0.017  -0.207  -0.110  -8.166   0.082   0.017  -0.200
  0.060  -0.016   0.005   0.020  -0.056   0.060  -0.016   0.005
  0.118  -0.032   0.009   0.039  -0.111   0.117  -0.032   0.010
 -0.008   0.028  -0.009  -0.008  -0.037  -0.006   0.026  -0.008
 -0.008  -0.011  -0.040   0.032   0.002  -0.008  -0.010  -0.036
 -0.033  -0.008   0.006   0.033   0.030  -0.030  -0.008   0.005
 -0.015   0.037  -0.012  -0.010  -0.051  -0.013   0.034  -0.011
 -0.010  -0.013  -0.053   0.040   0.003  -0.010  -0.011  -0.048
 -0.042  -0.010   0.011   0.043   0.036  -0.038  -0.010   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.809  -0.096   2.256  -1.642   1.873  -9.208   0.173  -1.486   1.957  -1.291  -0.625   0.106  -0.665  -0.199  -1.003   0.101
 -0.096  10.833   0.312  -0.114  -2.156   0.171  -8.545  -0.420   0.184   2.217   0.120  -0.032   0.794  -0.339  -0.059  -0.116
  2.256   0.312   9.176  -2.042  -2.202  -1.484  -0.420  -8.207   1.763   1.446   0.097  -0.062  -0.032  -1.286  -0.098   0.015
 -1.642  -0.114  -2.042  10.172   0.550   1.958   0.181   1.761  -8.063  -0.800  -0.428   0.041   0.019   0.523   0.752  -0.005
  1.873  -2.156  -2.202   0.550  10.270  -1.291   2.215   1.451  -0.798  -8.636   0.664  -0.066  -1.077   0.207   0.218   0.169
 -9.208   0.171  -1.484   1.958  -1.291   8.865  -0.254   0.799  -2.274   0.805   0.666  -0.129   0.679   0.182   1.110  -0.100
  0.173  -8.545  -0.420   0.181   2.215  -0.254   7.576   0.531  -0.260  -2.297  -0.121   0.034  -0.830   0.364   0.068   0.130
 -1.486  -0.420  -8.207   1.761   1.451   0.799   0.531   8.422  -1.564  -0.764  -0.113   0.060   0.061   1.406   0.004  -0.018
  1.957   0.184   1.763  -8.063  -0.798  -2.274  -0.260  -1.564   7.250   1.060   0.465  -0.065  -0.007  -0.556  -0.811   0.001
 -1.291   2.217   1.446  -0.800  -8.636   0.805  -2.297  -0.764   1.060   8.250  -0.759   0.102   1.142  -0.181  -0.303  -0.188
 -0.625   0.120   0.097  -0.428   0.664   0.666  -0.121  -0.113   0.465  -0.759   3.294  -0.616   0.091   0.032  -0.064  -0.019
  0.106  -0.032  -0.062   0.041  -0.066  -0.129   0.034   0.060  -0.065   0.102  -0.616   0.143  -0.021  -0.002   0.011   0.004
 -0.665   0.794  -0.032   0.019  -1.077   0.679  -0.830   0.061  -0.007   1.142   0.091  -0.021   0.619  -0.017   0.067  -0.103
 -0.199  -0.339  -1.286   0.523   0.207   0.182   0.364   1.406  -0.556  -0.181   0.032  -0.002  -0.017   0.509   0.059   0.002
 -1.003  -0.059  -0.098   0.752   0.218   1.110   0.068   0.004  -0.811  -0.303  -0.064   0.011   0.067   0.059   0.441  -0.010
  0.101  -0.116   0.015  -0.005   0.169  -0.100   0.130  -0.018   0.001  -0.188  -0.019   0.004  -0.103   0.002  -0.010   0.020
  0.007   0.049   0.208  -0.058  -0.016  -0.009  -0.058  -0.242   0.073   0.016  -0.004   0.001   0.002  -0.087  -0.009  -0.000
  0.167  -0.003  -0.023  -0.119  -0.039  -0.196  -0.001   0.027   0.138   0.060   0.016  -0.003  -0.011  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.479   0.118   2.870  -0.271   2.451  -4.934  -0.066  -2.218   0.305  -1.953   0.020  -0.032  -0.300  -0.192  -0.193   0.033
  0.118   9.178  -0.060   0.075  -1.053  -0.070  -6.212   0.020  -0.040   0.899  -0.016  -0.004   0.281  -0.116  -0.075  -0.013
  2.870  -0.060   5.245  -1.880  -2.726  -2.222   0.013  -3.210   1.556   2.088  -0.070  -0.022   0.003  -0.331  -0.208   0.007
 -0.271   0.075  -1.880   8.279  -0.047   0.310  -0.041   1.550  -5.506  -0.049  -0.072  -0.033   0.008   0.273   0.211  -0.006
  2.451  -1.053  -2.726  -0.047   7.358  -1.959   0.895   2.093  -0.044  -4.825   0.061   0.067  -0.367   0.167  -0.042   0.024
 -4.934  -0.070  -2.222   0.310  -1.959   3.117   0.041   1.748  -0.262   1.548  -0.029   0.026   0.215   0.146   0.116  -0.023
 -0.066  -6.212   0.013  -0.041   0.895   0.041   4.101  -0.006   0.020  -0.726   0.016   0.003  -0.199   0.080   0.053   0.010
 -2.218   0.020  -3.210   1.550   2.093   1.748  -0.006   1.768  -1.245  -1.643   0.054   0.014  -0.008   0.214   0.180  -0.006
  0.305  -0.040   1.556  -5.506  -0.044  -0.262   0.020  -1.245   3.571   0.052   0.038   0.024  -0.008  -0.197  -0.143   0.004
 -1.953   0.899   2.088  -0.049  -4.825   1.548  -0.726  -1.643   0.052   3.033  -0.020  -0.050   0.255  -0.129   0.048  -0.018
  0.020  -0.016  -0.070  -0.072   0.061  -0.029   0.016   0.054   0.038  -0.020  -0.104   0.061  -0.010   0.001  -0.001   0.002
 -0.032  -0.004  -0.022  -0.033   0.067   0.026   0.003   0.014   0.024  -0.050   0.061  -0.013   0.001   0.002  -0.000  -0.001
 -0.300   0.281   0.003   0.008  -0.367   0.215  -0.199  -0.008  -0.008   0.255  -0.010   0.001   0.045  -0.003   0.006  -0.003
 -0.192  -0.116  -0.331   0.273   0.167   0.146   0.080   0.214  -0.197  -0.129   0.001   0.002  -0.003   0.039   0.020  -0.001
 -0.193  -0.075  -0.208   0.211  -0.042   0.116   0.053   0.180  -0.143   0.048  -0.001  -0.000   0.006   0.020   0.016  -0.000
  0.033  -0.013   0.007  -0.006   0.024  -0.023   0.010  -0.006   0.004  -0.018   0.002  -0.001  -0.003  -0.001  -0.000   0.000
  0.007   0.001   0.008  -0.002  -0.009  -0.006   0.000  -0.003   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.001  -0.001  -0.006   0.020   0.003   0.000  -0.001   0.004  -0.015   0.002  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.790   6.016   7.308
    2        0.500   0.788   6.014   7.302
    3        0.502   0.791   6.017   7.310
    4        0.500   0.788   6.014   7.302
    5        0.502   0.791   6.016   7.309
    6        0.499   0.785   6.011   7.295
    7        0.501   0.788   6.014   7.303
    8        0.500   0.788   6.014   7.303
    9        0.499   0.786   6.011   7.296
   10        0.501   0.788   6.014   7.303
   11        0.501   0.788   6.015   7.303
   12        0.499   0.786   6.011   7.296
   13        0.501   0.788   6.014   7.303
   14        0.502   0.790   6.016   7.308
   15        0.499   0.784   6.010   7.293
   16        0.502   0.792   6.017   7.311
   17        0.500   0.787   6.013   7.300
   18        0.502   0.792   6.017   7.311
   19        0.502   0.790   6.016   7.308
   20        0.500   0.787   6.014   7.301
   21        0.502   0.792   6.018   7.312
   22        0.501   0.788   6.014   7.303
   23        0.502   0.791   6.017   7.309
   24        0.499   0.785   6.011   7.294
   25        0.501   0.788   6.015   7.304
   26        0.500   0.788   6.014   7.303
   27        0.500   0.786   6.011   7.297
   28        0.500   0.788   6.014   7.303
   29        0.501   0.789   6.015   7.304
   30        0.499   0.785   6.011   7.296
   31        0.501   0.788   6.014   7.303
   32        0.502   0.790   6.016   7.308
   33        0.499   0.784   6.010   7.293
   34        0.502   0.791   6.016   7.309
   35        0.500   0.787   6.014   7.301
   36        0.502   0.791   6.017   7.310
   37        1.598   3.544   0.000   5.142
   38        1.599   3.540   0.000   5.139
   39        1.598   3.543   0.000   5.142
   40        1.599   3.539   0.000   5.138
   41        1.598   3.556   0.000   5.154
   42        1.598   3.557   0.000   5.155
   43        1.598   3.564   0.000   5.161
   44        1.597   3.560   0.000   5.157
   45        1.598   3.545   0.000   5.143
   46        1.599   3.543   0.000   5.142
   47        1.598   3.547   0.000   5.145
   48        1.599   3.539   0.000   5.139
   49        1.598   3.557   0.000   5.155
   50        1.598   3.559   0.000   5.157
   51        1.598   3.559   0.000   5.157
   52        1.598   3.562   0.000   5.160
   53        1.598   3.549   0.000   5.147
   54        1.599   3.539   0.000   5.139
   55        1.598   3.544   0.000   5.142
   56        1.599   3.543   0.000   5.142
   57        1.598   3.559   0.000   5.158
   58        1.598   3.558   0.000   5.157
   59        1.598   3.559   0.000   5.157
   60        1.597   3.558   0.000   5.156
   61        1.598   3.545   0.000   5.143
   62        1.599   3.540   0.000   5.139
   63        1.598   3.542   0.000   5.141
   64        1.599   3.542   0.000   5.141
   65        1.598   3.557   0.000   5.155
   66        1.598   3.557   0.000   5.155
   67        1.597   3.559   0.000   5.157
   68        1.597   3.559   0.000   5.156
   69        1.598   3.542   0.000   5.141
   70        1.599   3.540   0.000   5.139
   71        1.598   3.544   0.000   5.142
   72        1.599   3.540   0.000   5.139
   73        1.598   3.557   0.000   5.155
   74        1.599   3.561   0.000   5.159
   75        1.597   3.559   0.000   5.157
   76        1.597   3.560   0.000   5.157
   77        1.598   3.544   0.000   5.142
   78        1.599   3.542   0.000   5.141
   79        1.598   3.545   0.000   5.143
   80        1.599   3.540   0.000   5.139
   81        1.599   3.561   0.000   5.159
   82        1.598   3.557   0.000   5.155
   83        1.597   3.559   0.000   5.156
   84        1.597   3.559   0.000   5.156
   85        1.598   3.543   0.000   5.142
   86        1.599   3.540   0.000   5.139
   87        1.598   3.545   0.000   5.143
   88        1.599   3.539   0.000   5.139
   89        1.598   3.559   0.000   5.157
   90        1.598   3.557   0.000   5.155
   91        1.598   3.562   0.000   5.160
   92        1.598   3.559   0.000   5.157
   93        1.598   3.544   0.000   5.142
   94        1.599   3.542   0.000   5.142
   95        1.598   3.548   0.000   5.147
   96        1.599   3.541   0.000   5.140
   97        1.598   3.557   0.000   5.155
   98        1.598   3.559   0.000   5.158
   99        1.597   3.558   0.000   5.155
  100        1.598   3.564   0.000   5.161
  101        1.598   3.547   0.000   5.145
  102        1.599   3.539   0.000   5.138
  103        1.598   3.544   0.000   5.142
  104        1.599   3.543   0.000   5.142
  105        1.598   3.559   0.000   5.157
  106        1.598   3.556   0.000   5.154
  107        1.597   3.560   0.000   5.157
  108        1.598   3.559   0.000   5.157
  109        1.598   3.544   0.000   5.142
  110        1.599   3.540   0.000   5.140
  111        1.598   3.544   0.000   5.142
  112        1.599   3.539   0.000   5.138
  113        1.598   3.556   0.000   5.155
  114        1.598   3.557   0.000   5.155
  115        1.598   3.563   0.000   5.161
  116        1.597   3.560   0.000   5.157
  117        1.598   3.545   0.000   5.143
  118        1.599   3.543   0.000   5.142
  119        1.598   3.547   0.000   5.145
  120        1.599   3.540   0.000   5.139
  121        1.598   3.557   0.000   5.155
  122        1.598   3.559   0.000   5.157
  123        1.598   3.559   0.000   5.157
  124        1.598   3.562   0.000   5.160
  125        1.598   3.549   0.000   5.147
  126        1.599   3.539   0.000   5.139
  127        1.598   3.543   0.000   5.142
  128        1.599   3.543   0.000   5.142
  129        1.598   3.559   0.000   5.158
  130        1.598   3.559   0.000   5.157
  131        1.598   3.559   0.000   5.157
  132        1.597   3.558   0.000   5.155
  133        1.598   3.545   0.000   5.143
  134        1.599   3.540   0.000   5.139
  135        1.598   3.542   0.000   5.140
  136        1.599   3.542   0.000   5.141
  137        1.598   3.557   0.000   5.155
  138        1.598   3.557   0.000   5.156
  139        1.597   3.559   0.000   5.157
  140        1.597   3.559   0.000   5.156
  141        1.598   3.542   0.000   5.140
  142        1.599   3.540   0.000   5.139
  143        1.598   3.543   0.000   5.142
  144        1.599   3.540   0.000   5.139
  145        1.598   3.557   0.000   5.155
  146        1.599   3.561   0.000   5.160
  147        1.597   3.559   0.000   5.157
  148        1.597   3.559   0.000   5.157
  149        1.598   3.544   0.000   5.142
  150        1.599   3.542   0.000   5.141
  151        1.598   3.545   0.000   5.143
  152        1.599   3.540   0.000   5.139
  153        1.599   3.561   0.000   5.159
  154        1.598   3.557   0.000   5.156
  155        1.597   3.559   0.000   5.156
  156        1.597   3.559   0.000   5.156
  157        1.598   3.543   0.000   5.142
  158        1.599   3.540   0.000   5.139
  159        1.598   3.545   0.000   5.143
  160        1.599   3.539   0.000   5.138
  161        1.598   3.559   0.000   5.157
  162        1.598   3.557   0.000   5.155
  163        1.598   3.562   0.000   5.160
  164        1.598   3.560   0.000   5.157
  165        1.598   3.544   0.000   5.142
  166        1.599   3.542   0.000   5.142
  167        1.598   3.549   0.000   5.147
  168        1.599   3.541   0.000   5.140
  169        1.598   3.557   0.000   5.155
  170        1.598   3.559   0.000   5.158
  171        1.597   3.558   0.000   5.155
  172        1.598   3.564   0.000   5.161
  173        1.598   3.547   0.000   5.145
  174        1.599   3.539   0.000   5.138
  175        1.598   3.544   0.000   5.142
  176        1.599   3.543   0.000   5.142
  177        1.598   3.558   0.000   5.157
  178        1.598   3.556   0.000   5.154
  179        1.597   3.560   0.000   5.158
  180        1.598   3.559   0.000   5.156
  181        0.659   1.019   0.000   1.677
  182        0.659   1.019   0.000   1.677
  183        0.659   1.019   0.000   1.678
  184        0.660   1.024   0.000   1.684
  185        0.660   1.027   0.000   1.687
  186        0.658   1.018   0.000   1.677
  187        0.659   1.021   0.000   1.680
  188        0.658   1.018   0.000   1.676
  189        0.658   1.018   0.000   1.676
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.677
  192        0.659   1.021   0.000   1.680
  193        0.658   1.018   0.000   1.676
  194        0.659   1.019   0.000   1.678
  195        0.659   1.019   0.000   1.678
  196        0.660   1.026   0.000   1.687
  197        0.660   1.024   0.000   1.684
  198        0.659   1.019   0.000   1.677
  199        0.659   1.018   0.000   1.677
  200        0.659   1.019   0.000   1.678
  201        0.659   1.019   0.000   1.677
  202        0.660   1.024   0.000   1.684
  203        0.660   1.027   0.000   1.687
  204        0.658   1.018   0.000   1.676
  205        0.659   1.021   0.000   1.680
  206        0.658   1.018   0.000   1.676
  207        0.658   1.017   0.000   1.676
  208        0.659   1.019   0.000   1.677
  209        0.658   1.019   0.000   1.677
  210        0.659   1.021   0.000   1.680
  211        0.658   1.018   0.000   1.676
  212        0.659   1.019   0.000   1.678
  213        0.659   1.019   0.000   1.678
  214        0.660   1.027   0.000   1.687
  215        0.660   1.024   0.000   1.683
  216        0.659   1.019   0.000   1.677
--------------------------------------------------
tot        271.909 576.421 216.5131064.843



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.233   3.323
    2        0.020   0.069   3.237   3.327
    3        0.020   0.069   3.231   3.321
    4        0.020   0.069   3.236   3.325
    5        0.020   0.069   3.233   3.323
    6        0.020   0.069   3.241   3.330
    7        0.020   0.069   3.235   3.325
    8        0.020   0.069   3.236   3.326
    9        0.020   0.069   3.238   3.327
   10        0.020   0.069   3.235   3.325
   11        0.020   0.069   3.236   3.325
   12        0.020   0.069   3.238   3.327
   13        0.020   0.069   3.235   3.325
   14        0.020   0.069   3.234   3.323
   15        0.020   0.069   3.242   3.331
   16        0.020   0.070   3.231   3.321
   17        0.020   0.069   3.238   3.328
   18        0.020   0.069   3.231   3.321
   19        0.020   0.069   3.233   3.322
   20        0.020   0.069   3.238   3.327
   21        0.020   0.069   3.230   3.320
   22        0.020   0.069   3.235   3.325
   23        0.020   0.069   3.233   3.322
   24        0.020   0.069   3.241   3.330
   25        0.020   0.069   3.235   3.324
   26        0.020   0.069   3.236   3.326
   27        0.020   0.069   3.238   3.327
   28        0.020   0.069   3.236   3.325
   29        0.020   0.069   3.235   3.325
   30        0.020   0.069   3.238   3.327
   31        0.020   0.069   3.235   3.325
   32        0.020   0.069   3.234   3.323
   33        0.020   0.069   3.242   3.331
   34        0.020   0.070   3.232   3.322
   35        0.020   0.069   3.238   3.327
   36        0.020   0.069   3.232   3.321
   37        0.006   0.129   0.000   0.136
   38        0.006   0.116   0.000   0.122
   39        0.007   0.129   0.000   0.135
   40        0.006   0.114   0.000   0.120
   41        0.008   0.037   0.000   0.045
   42        0.009   0.039   0.000   0.047
   43        0.012   0.129   0.000   0.140
   44        0.012   0.130   0.000   0.142
   45        0.006   0.129   0.000   0.136
   46        0.006   0.115   0.000   0.121
   47        0.007   0.129   0.000   0.136
   48        0.006   0.115   0.000   0.121
   49        0.009   0.038   0.000   0.047
   50        0.009   0.039   0.000   0.048
   51        0.012   0.129   0.000   0.141
   52        0.012   0.130   0.000   0.141
   53        0.006   0.130   0.000   0.136
   54        0.006   0.114   0.000   0.120
   55        0.006   0.129   0.000   0.135
   56        0.006   0.114   0.000   0.120
   57        0.008   0.038   0.000   0.046
   58        0.009   0.039   0.000   0.048
   59        0.012   0.130   0.000   0.141
   60        0.012   0.130   0.000   0.141
   61        0.006   0.129   0.000   0.135
   62        0.006   0.116   0.000   0.122
   63        0.006   0.128   0.000   0.135
   64        0.006   0.116   0.000   0.122
   65        0.009   0.038   0.000   0.046
   66        0.009   0.038   0.000   0.046
   67        0.012   0.129   0.000   0.141
   68        0.012   0.129   0.000   0.141
   69        0.006   0.129   0.000   0.135
   70        0.006   0.116   0.000   0.122
   71        0.006   0.129   0.000   0.135
   72        0.006   0.116   0.000   0.122
   73        0.009   0.038   0.000   0.046
   74        0.009   0.039   0.000   0.047
   75        0.012   0.129   0.000   0.141
   76        0.012   0.129   0.000   0.141
   77        0.006   0.129   0.000   0.135
   78        0.006   0.116   0.000   0.122
   79        0.006   0.129   0.000   0.135
   80        0.006   0.116   0.000   0.122
   81        0.009   0.039   0.000   0.047
   82        0.009   0.038   0.000   0.046
   83        0.012   0.129   0.000   0.141
   84        0.012   0.129   0.000   0.141
   85        0.006   0.129   0.000   0.135
   86        0.006   0.115   0.000   0.121
   87        0.006   0.129   0.000   0.136
   88        0.006   0.114   0.000   0.120
   89        0.009   0.039   0.000   0.048
   90        0.009   0.038   0.000   0.047
   91        0.012   0.130   0.000   0.141
   92        0.012   0.130   0.000   0.141
   93        0.007   0.129   0.000   0.135
   94        0.006   0.114   0.000   0.120
   95        0.006   0.130   0.000   0.136
   96        0.006   0.116   0.000   0.122
   97        0.009   0.039   0.000   0.048
   98        0.008   0.038   0.000   0.046
   99        0.012   0.130   0.000   0.141
  100        0.012   0.129   0.000   0.140
  101        0.007   0.129   0.000   0.136
  102        0.006   0.114   0.000   0.120
  103        0.006   0.129   0.000   0.136
  104        0.006   0.115   0.000   0.121
  105        0.009   0.039   0.000   0.048
  106        0.008   0.037   0.000   0.045
  107        0.012   0.130   0.000   0.142
  108        0.012   0.129   0.000   0.141
  109        0.006   0.129   0.000   0.136
  110        0.006   0.116   0.000   0.122
  111        0.007   0.129   0.000   0.135
  112        0.006   0.114   0.000   0.120
  113        0.008   0.037   0.000   0.046
  114        0.009   0.039   0.000   0.047
  115        0.012   0.129   0.000   0.140
  116        0.012   0.130   0.000   0.142
  117        0.006   0.130   0.000   0.136
  118        0.006   0.115   0.000   0.122
  119        0.007   0.129   0.000   0.136
  120        0.006   0.115   0.000   0.121
  121        0.009   0.038   0.000   0.047
  122        0.009   0.039   0.000   0.048
  123        0.012   0.129   0.000   0.141
  124        0.012   0.130   0.000   0.141
  125        0.006   0.130   0.000   0.136
  126        0.006   0.114   0.000   0.120
  127        0.006   0.129   0.000   0.135
  128        0.006   0.114   0.000   0.120
  129        0.009   0.038   0.000   0.046
  130        0.009   0.039   0.000   0.048
  131        0.012   0.130   0.000   0.141
  132        0.012   0.130   0.000   0.141
  133        0.006   0.129   0.000   0.135
  134        0.006   0.116   0.000   0.122
  135        0.006   0.128   0.000   0.135
  136        0.006   0.116   0.000   0.122
  137        0.009   0.037   0.000   0.046
  138        0.009   0.038   0.000   0.047
  139        0.012   0.129   0.000   0.141
  140        0.012   0.129   0.000   0.141
  141        0.006   0.129   0.000   0.135
  142        0.006   0.116   0.000   0.122
  143        0.006   0.129   0.000   0.135
  144        0.006   0.116   0.000   0.122
  145        0.009   0.038   0.000   0.046
  146        0.009   0.039   0.000   0.047
  147        0.012   0.129   0.000   0.141
  148        0.012   0.129   0.000   0.141
  149        0.006   0.129   0.000   0.135
  150        0.006   0.116   0.000   0.122
  151        0.006   0.129   0.000   0.135
  152        0.006   0.116   0.000   0.122
  153        0.009   0.039   0.000   0.047
  154        0.009   0.038   0.000   0.046
  155        0.012   0.129   0.000   0.141
  156        0.012   0.129   0.000   0.141
  157        0.006   0.129   0.000   0.135
  158        0.006   0.115   0.000   0.121
  159        0.006   0.129   0.000   0.136
  160        0.006   0.114   0.000   0.120
  161        0.009   0.039   0.000   0.048
  162        0.009   0.038   0.000   0.047
  163        0.012   0.130   0.000   0.141
  164        0.012   0.130   0.000   0.141
  165        0.007   0.129   0.000   0.135
  166        0.006   0.114   0.000   0.120
  167        0.006   0.130   0.000   0.136
  168        0.006   0.116   0.000   0.122
  169        0.009   0.039   0.000   0.048
  170        0.008   0.038   0.000   0.046
  171        0.012   0.130   0.000   0.141
  172        0.012   0.129   0.000   0.140
  173        0.007   0.129   0.000   0.136
  174        0.006   0.114   0.000   0.120
  175        0.006   0.129   0.000   0.136
  176        0.006   0.115   0.000   0.121
  177        0.009   0.039   0.000   0.048
  178        0.008   0.037   0.000   0.045
  179        0.012   0.130   0.000   0.142
  180        0.012   0.129   0.000   0.141
  181        0.011   0.025   0.000   0.035
  182        0.011   0.025   0.000   0.035
  183        0.011   0.025   0.000   0.035
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.035
  187        0.011   0.025   0.000   0.035
  188        0.011   0.025   0.000   0.035
  189        0.011   0.025   0.000   0.035
  190        0.011   0.025   0.000   0.035
  191        0.011   0.025   0.000   0.035
  192        0.011   0.025   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.025   0.000   0.035
  195        0.011   0.025   0.000   0.035
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.011   0.025   0.000   0.035
  201        0.011   0.025   0.000   0.035
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.035
  205        0.011   0.025   0.000   0.035
  206        0.011   0.025   0.000   0.035
  207        0.011   0.025   0.000   0.035
  208        0.011   0.025   0.000   0.035
  209        0.011   0.025   0.000   0.035
  210        0.011   0.025   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.025   0.000   0.035
  213        0.011   0.025   0.000   0.035
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.291  18.209 116.481 136.980

    CHARGE:  cpu time      0.1152: real time      0.1152
    FORLOC:  cpu time      0.0234: real time      0.0234
    FORNL :  cpu time      1.0203: real time      1.0210
    STRESS:  cpu time      7.3705: real time      7.3756
    FORCOR:  cpu time      1.1214: real time      1.1220
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3258.32243  3258.32243  3258.32243
  Ewald  -23237.62531-17303.86149-19578.27054     0.01959     0.10221  1185.86861
  Hartree  8178.72451 10836.54639 10051.23603    -0.04843     0.07194   586.42652
  E(xc)   -6626.49318 -6633.93122 -6630.34754    -0.00026     0.00027     3.83496
  Local   -3944.91408-12417.22447 -9412.35400     0.04355    -0.18136 -1830.82249
  n-local -2850.54346 -2775.60771 -2808.47286     0.01102    -0.00006    -5.38900
  augment  2452.15044  2410.43906  2426.51328    -0.00195     0.00173     0.96830
  Kinetic 22771.28787 22624.20865 22691.62541    -0.00341     0.00286    62.33038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90922    -1.10835    -1.74778     0.02012    -0.00241     3.21727
  in kB       0.54274    -0.66161    -1.04331     0.01201    -0.00144     1.92049
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2684.02
      direct lattice vectors                 reciprocal lattice vectors
    11.423473268 -0.000010433  0.383067598     0.087628411  0.000000088 -0.002664823
    -0.000016899 16.077714636 -0.000022311     0.000000054  0.062197895  0.000000083
     0.444866555 -0.000019901 14.628719637    -0.002294637  0.000000093  0.068428463

  length of vectors
    11.429894238 16.077714636 14.635482380     0.087668921  0.062197895  0.068466926


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.291E+02 0.254E+02 0.150E+02   0.273E+02 -.249E+02 -.146E+02   0.213E+01 -.519E+00 -.368E+00   -.110E-02 -.172E-02 0.145E-02
   -.301E+02 -.245E+02 0.167E+02   0.281E+02 0.239E+02 -.163E+02   0.219E+01 0.557E+00 -.442E+00   -.580E-03 -.251E-02 -.194E-03
   -.282E+02 0.249E+02 0.162E+02   0.261E+02 -.243E+02 -.158E+02   0.215E+01 -.529E+00 -.408E+00   -.151E-02 -.256E-02 0.186E-02
   -.296E+02 -.240E+02 0.159E+02   0.276E+02 0.234E+02 -.154E+02   0.216E+01 0.549E+00 -.414E+00   -.760E-03 -.227E-02 0.793E-03
   -.295E+02 0.259E+02 0.170E+02   0.275E+02 -.253E+02 -.166E+02   0.216E+01 -.549E+00 -.423E+00   -.950E-03 -.237E-02 -.842E-04
   -.284E+02 -.236E+02 0.164E+02   0.263E+02 0.230E+02 -.159E+02   0.217E+01 0.557E+00 -.447E+00   -.153E-03 -.178E-02 -.487E-03
   -.285E+02 0.261E+02 0.165E+02   0.265E+02 -.255E+02 -.160E+02   0.212E+01 -.532E+00 -.431E+00   -.121E-02 0.820E-03 -.147E-02
   -.277E+02 -.256E+02 0.159E+02   0.257E+02 0.250E+02 -.155E+02   0.211E+01 0.522E+00 -.422E+00   -.113E-02 -.120E-02 0.140E-02
   -.277E+02 0.266E+02 0.158E+02   0.257E+02 -.261E+02 -.154E+02   0.211E+01 -.555E+00 -.431E+00   -.233E-03 0.146E-02 -.924E-03
   -.287E+02 -.261E+02 0.164E+02   0.267E+02 0.255E+02 -.160E+02   0.212E+01 0.531E+00 -.429E+00   -.127E-02 -.119E-02 -.147E-02
   -.277E+02 0.256E+02 0.159E+02   0.257E+02 -.251E+02 -.155E+02   0.211E+01 -.524E+00 -.423E+00   -.118E-02 0.129E-02 0.178E-02
   -.277E+02 -.267E+02 0.159E+02   0.257E+02 0.261E+02 -.154E+02   0.211E+01 0.559E+00 -.432E+00   -.449E-03 -.139E-02 -.649E-03
   -.295E+02 0.239E+02 0.158E+02   0.275E+02 -.234E+02 -.153E+02   0.216E+01 -.545E+00 -.413E+00   -.789E-03 0.235E-02 0.116E-02
   -.295E+02 -.260E+02 0.169E+02   0.274E+02 0.254E+02 -.166E+02   0.216E+01 0.550E+00 -.423E+00   -.987E-03 0.231E-02 0.128E-03
   -.284E+02 0.237E+02 0.165E+02   0.263E+02 -.231E+02 -.160E+02   0.217E+01 -.560E+00 -.447E+00   -.242E-03 0.182E-02 -.386E-03
   -.290E+02 -.253E+02 0.151E+02   0.272E+02 0.248E+02 -.147E+02   0.213E+01 0.514E+00 -.369E+00   -.112E-02 0.183E-02 0.131E-02
   -.301E+02 0.246E+02 0.165E+02   0.281E+02 -.240E+02 -.161E+02   0.219E+01 -.557E+00 -.441E+00   -.627E-03 0.260E-02 -.725E-03
   -.281E+02 -.249E+02 0.163E+02   0.261E+02 0.243E+02 -.159E+02   0.215E+01 0.526E+00 -.409E+00   -.161E-02 0.252E-02 0.176E-02
   -.291E+02 0.253E+02 0.150E+02   0.272E+02 -.248E+02 -.146E+02   0.213E+01 -.518E+00 -.368E+00   -.107E-02 -.166E-02 0.143E-02
   -.301E+02 -.245E+02 0.166E+02   0.281E+02 0.239E+02 -.163E+02   0.218E+01 0.556E+00 -.441E+00   -.490E-03 -.267E-02 -.252E-03
   -.282E+02 0.249E+02 0.163E+02   0.261E+02 -.242E+02 -.158E+02   0.215E+01 -.527E+00 -.408E+00   -.165E-02 -.260E-02 0.194E-02
   -.295E+02 -.239E+02 0.158E+02   0.276E+02 0.234E+02 -.154E+02   0.216E+01 0.548E+00 -.413E+00   -.802E-03 -.235E-02 0.845E-03
   -.295E+02 0.259E+02 0.170E+02   0.275E+02 -.253E+02 -.167E+02   0.216E+01 -.549E+00 -.425E+00   -.109E-02 -.233E-02 -.100E-03
   -.283E+02 -.236E+02 0.165E+02   0.262E+02 0.229E+02 -.160E+02   0.217E+01 0.558E+00 -.449E+00   -.185E-03 -.180E-02 -.551E-03
   -.285E+02 0.261E+02 0.165E+02   0.265E+02 -.255E+02 -.161E+02   0.212E+01 -.532E+00 -.433E+00   -.133E-02 0.853E-03 -.143E-02
   -.276E+02 -.256E+02 0.158E+02   0.256E+02 0.250E+02 -.154E+02   0.211E+01 0.523E+00 -.422E+00   -.113E-02 -.115E-02 0.156E-02
   -.277E+02 0.267E+02 0.158E+02   0.256E+02 -.261E+02 -.153E+02   0.211E+01 -.557E+00 -.432E+00   -.257E-03 0.140E-02 -.882E-03
   -.285E+02 -.260E+02 0.164E+02   0.265E+02 0.254E+02 -.160E+02   0.212E+01 0.531E+00 -.430E+00   -.130E-02 -.127E-02 -.151E-02
   -.276E+02 0.256E+02 0.159E+02   0.256E+02 -.250E+02 -.155E+02   0.211E+01 -.522E+00 -.424E+00   -.124E-02 0.142E-02 0.177E-02
   -.276E+02 -.266E+02 0.158E+02   0.256E+02 0.261E+02 -.153E+02   0.211E+01 0.559E+00 -.433E+00   -.227E-03 -.143E-02 -.613E-03
   -.295E+02 0.239E+02 0.158E+02   0.275E+02 -.234E+02 -.154E+02   0.216E+01 -.546E+00 -.413E+00   -.708E-03 0.232E-02 0.108E-02
   -.295E+02 -.260E+02 0.169E+02   0.275E+02 0.254E+02 -.166E+02   0.215E+01 0.550E+00 -.423E+00   -.985E-03 0.241E-02 0.186E-03
   -.284E+02 0.236E+02 0.165E+02   0.263E+02 -.230E+02 -.160E+02   0.217E+01 -.558E+00 -.447E+00   -.603E-04 0.201E-02 -.446E-03
   -.290E+02 -.254E+02 0.151E+02   0.272E+02 0.249E+02 -.146E+02   0.213E+01 0.516E+00 -.368E+00   -.993E-03 0.190E-02 0.141E-02
   -.301E+02 0.245E+02 0.165E+02   0.281E+02 -.239E+02 -.161E+02   0.218E+01 -.555E+00 -.440E+00   -.332E-03 0.264E-02 -.539E-03
   -.281E+02 -.249E+02 0.163E+02   0.260E+02 0.243E+02 -.159E+02   0.215E+01 0.527E+00 -.409E+00   -.173E-02 0.269E-02 0.176E-02
   -.790E+02 0.207E+02 -.975E+02   0.105E+03 -.314E+02 0.106E+03   -.256E+02 0.106E+02 -.889E+01   0.850E-03 -.271E-02 0.246E-02
   0.871E+02 0.977E+02 0.633E+02   -.113E+03 -.102E+03 -.787E+02   0.261E+02 0.425E+01 0.154E+02   -.308E-02 0.414E-03 0.551E-03
   -.778E+02 -.195E+02 -.965E+02   0.103E+03 0.302E+02 0.105E+03   -.253E+02 -.107E+02 -.884E+01   0.128E-02 0.121E-02 0.209E-02
   0.870E+02 -.954E+02 0.634E+02   -.113E+03 0.996E+02 -.791E+02   0.261E+02 -.425E+01 0.157E+02   -.197E-02 0.606E-02 -.189E-02
   -.104E+03 0.447E+01 0.601E+02   0.117E+03 0.120E+02 -.754E+02   -.131E+02 -.164E+02 0.153E+02   0.764E-02 -.100E-01 -.196E-02
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   -.104E+03 0.243E+01 0.603E+02   0.117E+03 0.141E+02 -.757E+02   -.131E+02 -.164E+02 0.153E+02   -.746E-02 0.380E-02 0.298E-02
   -.105E+03 -.406E+01 0.602E+02   0.118E+03 -.123E+02 -.755E+02   -.132E+02 0.164E+02 0.153E+02   0.132E-01 0.185E-01 -.344E-02
   0.114E+03 -.566E+02 -.378E+02   -.127E+03 0.608E+02 0.619E+02   0.130E+02 -.425E+01 -.242E+02   -.125E-01 0.695E-02 -.866E-02
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   0.872E+02 0.956E+02 0.632E+02   -.113E+03 -.999E+02 -.788E+02   0.261E+02 0.431E+01 0.155E+02   -.242E-02 -.177E-04 0.187E-03
   -.784E+02 -.207E+02 -.978E+02   0.104E+03 0.314E+02 0.107E+03   -.254E+02 -.107E+02 -.886E+01   0.884E-03 0.356E-02 0.345E-02
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   0.871E+02 0.953E+02 0.634E+02   -.113E+03 -.995E+02 -.790E+02   0.261E+02 0.424E+01 0.156E+02   -.168E-02 -.519E-02 -.206E-02
   -.790E+02 -.207E+02 -.977E+02   0.105E+03 0.314E+02 0.107E+03   -.256E+02 -.106E+02 -.890E+01   0.895E-03 0.301E-02 0.469E-03
   0.886E+02 -.978E+02 0.640E+02   -.115E+03 0.102E+03 -.795E+02   0.262E+02 -.423E+01 0.154E+02   -.348E-02 -.146E-03 0.158E-02
   -.104E+03 0.489E+01 0.611E+02   0.117E+03 0.114E+02 -.766E+02   -.129E+02 -.164E+02 0.155E+02   0.166E-02 -.307E-02 0.102E-02
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   0.114E+03 -.576E+02 -.377E+02   -.127E+03 0.616E+02 0.618E+02   0.131E+02 -.402E+01 -.241E+02   -.671E-02 0.318E-02 -.586E-02
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   0.758E+01 -.189E+02 -.194E+01   -.712E+01 0.178E+02 0.279E+01   -.468E+00 0.966E+00 -.841E+00   0.180E-02 -.882E-03 -.120E-03
   0.754E+01 0.196E+02 -.120E+01   -.705E+01 -.185E+02 0.207E+01   -.463E+00 -.945E+00 -.879E+00   -.218E-03 -.133E-03 0.510E-03
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   0.772E+01 0.200E+02 -.136E+01   -.723E+01 -.190E+02 0.223E+01   -.476E+00 -.958E+00 -.855E+00   -.496E-04 -.996E-04 0.152E-02
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   0.774E+01 0.195E+02 -.128E+01   -.723E+01 -.185E+02 0.222E+01   -.492E+00 -.936E+00 -.900E+00   0.773E-03 0.559E-03 0.615E-03
   0.716E+01 -.187E+02 -.150E+01   -.673E+01 0.177E+02 0.241E+01   -.418E+00 0.924E+00 -.859E+00   0.140E-02 0.161E-02 0.206E-02
   0.723E+01 0.186E+02 -.142E+01   -.676E+01 -.176E+02 0.232E+01   -.438E+00 -.912E+00 -.897E+00   -.635E-03 -.160E-02 -.120E-02
   0.719E+01 -.186E+02 -.138E+01   -.672E+01 0.176E+02 0.228E+01   -.431E+00 0.915E+00 -.899E+00   -.717E-03 0.209E-02 -.116E-02
   0.715E+01 0.190E+02 -.126E+01   -.672E+01 -.179E+02 0.218E+01   -.427E+00 -.941E+00 -.907E+00   -.544E-03 0.649E-03 0.210E-02
   0.718E+01 -.190E+02 -.129E+01   -.675E+01 0.179E+02 0.221E+01   -.434E+00 0.939E+00 -.907E+00   -.295E-03 -.103E-02 0.212E-02
   0.717E+01 0.187E+02 -.148E+01   -.673E+01 -.177E+02 0.239E+01   -.424E+00 -.928E+00 -.862E+00   0.142E-02 -.166E-02 0.233E-02
   0.769E+01 -.194E+02 -.124E+01   -.719E+01 0.184E+02 0.219E+01   -.486E+00 0.930E+00 -.903E+00   0.742E-03 -.586E-03 0.824E-03
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   0.757E+01 -.195E+02 -.115E+01   -.708E+01 0.185E+02 0.203E+01   -.465E+00 0.945E+00 -.881E+00   -.189E-03 -.948E-04 0.570E-03
   0.757E+01 0.190E+02 -.226E+01   -.714E+01 -.180E+02 0.303E+01   -.459E+00 -.963E+00 -.799E+00   -.947E-04 0.308E-03 0.522E-03
   0.773E+01 -.200E+02 -.133E+01   -.724E+01 0.189E+02 0.220E+01   -.479E+00 0.962E+00 -.854E+00   -.221E-03 0.254E-03 0.128E-02
   0.751E+01 0.188E+02 -.196E+01   -.706E+01 -.177E+02 0.282E+01   -.458E+00 -.960E+00 -.849E+00   0.165E-02 0.869E-03 -.225E-03
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   0.756E+01 0.196E+02 -.119E+01   -.707E+01 -.186E+02 0.206E+01   -.463E+00 -.943E+00 -.880E+00   -.264E-03 -.198E-03 0.514E-03
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   0.726E+01 0.186E+02 -.138E+01   -.678E+01 -.176E+02 0.228E+01   -.440E+00 -.909E+00 -.897E+00   -.591E-03 -.173E-02 -.131E-02
   0.716E+01 -.186E+02 -.134E+01   -.669E+01 0.176E+02 0.225E+01   -.430E+00 0.918E+00 -.903E+00   -.675E-03 0.192E-02 -.133E-02
   0.716E+01 0.190E+02 -.121E+01   -.673E+01 -.179E+02 0.214E+01   -.430E+00 -.942E+00 -.912E+00   -.477E-03 0.838E-03 0.209E-02
   0.717E+01 -.190E+02 -.128E+01   -.674E+01 0.179E+02 0.221E+01   -.432E+00 0.941E+00 -.908E+00   -.403E-03 -.935E-03 0.222E-02
   0.719E+01 0.187E+02 -.145E+01   -.675E+01 -.177E+02 0.237E+01   -.426E+00 -.926E+00 -.863E+00   0.149E-02 -.183E-02 0.229E-02
   0.768E+01 -.194E+02 -.123E+01   -.718E+01 0.184E+02 0.218E+01   -.488E+00 0.935E+00 -.904E+00   0.797E-03 -.674E-03 0.711E-03
   0.728E+01 0.189E+02 -.192E+01   -.684E+01 -.179E+02 0.276E+01   -.457E+00 -.959E+00 -.852E+00   0.117E-02 0.131E-02 0.416E-03
   0.760E+01 -.196E+02 -.114E+01   -.710E+01 0.186E+02 0.201E+01   -.467E+00 0.943E+00 -.883E+00   -.222E-03 0.256E-03 0.525E-03
   0.752E+01 0.190E+02 -.226E+01   -.709E+01 -.180E+02 0.303E+01   -.450E+00 -.959E+00 -.797E+00   0.740E-04 0.262E-03 0.649E-03
   0.769E+01 -.199E+02 -.134E+01   -.720E+01 0.189E+02 0.221E+01   -.476E+00 0.957E+00 -.854E+00   -.134E-04 0.254E-03 0.128E-02
   0.751E+01 0.188E+02 -.192E+01   -.706E+01 -.178E+02 0.278E+01   -.460E+00 -.963E+00 -.846E+00   0.186E-02 0.106E-02 -.460E-03
 -----------------------------------------------------------------------------------------------
   -.863E+02 0.307E-01 0.119E+03   -.102E-11 0.387E-12 0.522E-12   0.864E+02 -.228E-01 -.124E+03   -.224E-01 0.361E-03 0.101E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57521      3.57837      2.20645         0.130369      0.053606      0.091916
      4.50942      1.78537      4.73770         0.052395     -0.054007     -0.013604
      1.72719      3.57365      7.08370        -0.016098      0.119305      0.050362
      4.65535      1.78450      9.61158         0.084600     -0.042461      0.074827
      1.87634      3.57754     11.96190         0.004676      0.060282     -0.046456
      4.80952      1.78802     14.48901        -0.060624     -0.104100      0.066886
      1.58309      8.93442      2.20531         0.008046      0.072881      0.010800
      4.51329      7.14455      4.74052         0.002446     -0.100258      0.032476
      1.73351      8.93508      7.08010        -0.050480      0.020056      0.092249
      4.66106      7.14317      9.61546         0.022043     -0.069363      0.014006
      1.87980      8.93332     11.95887         0.001368      0.095868      0.034006
      4.81218      7.14242     14.49044        -0.060150     -0.016129      0.088647
      1.57711     14.29313      2.20144         0.083126      0.047920      0.079523
      4.50968     12.49979      4.74303         0.002232     -0.052737     -0.035321
      1.73139     14.28989      7.07906        -0.066636      0.099727      0.062310
      4.65354     12.49954      9.61679         0.130917     -0.063911      0.085096
      1.87606     14.29257     11.95618         0.052645      0.050416     -0.009993
      4.80525     12.50398     14.49395        -0.014296     -0.123776      0.040449
      7.28707      3.57823      2.39792         0.124962      0.056910      0.094135
     10.22116      1.78535      4.92916         0.052587     -0.053447     -0.011783
      7.43892      3.57351      7.27542        -0.016243      0.124790      0.045224
     10.36718      1.78461      9.80295         0.081253     -0.045384      0.078930
      7.58820      3.57758     12.15341         0.001311      0.058896     -0.047058
     10.52155      1.78811     14.68065        -0.070460     -0.106876      0.063721
      7.29502      8.93430      2.39680         0.001081      0.075959      0.010716
     10.22531      7.14453      4.93175        -0.006210     -0.099449      0.040732
      7.44545      8.93526      7.27137        -0.057758      0.013616      0.099341
     10.37325      7.14345      9.80700         0.008993     -0.076951      0.014338
      7.59190      8.93312     12.15035        -0.011093      0.102502      0.035400
     10.52415      7.14252     14.68175        -0.067449     -0.018819      0.093126
      7.28902     14.29311      2.39310         0.077488      0.046333      0.076270
     10.22137     12.49975      4.93474         0.003701     -0.052078     -0.040961
      7.44306     14.28978      7.27069        -0.065073      0.103076      0.060161
     10.36538     12.49932      9.80809         0.127119     -0.056998      0.091558
      7.58771     14.29251     12.14774         0.055335      0.052678     -0.011192
     10.51719     12.50391     14.68536        -0.020657     -0.122492      0.044237
      1.45624      3.73026      3.98235         0.025211     -0.032643     -0.020173
      1.57612      1.84036      1.81902        -0.009976      0.006610      0.014836
      4.22993      1.63603      1.63728         0.034936      0.017065     -0.069926
      4.51326      3.52430      4.34512         0.019743     -0.034603      0.045692
     11.40605      0.54582      4.54415        -0.045416     -0.024344     -0.005094
      2.76497      4.81110      1.81692        -0.028998      0.027121     -0.009266
      0.12978      4.21562      1.37156        -0.076238     -0.031093      0.081423
      3.05814      1.14413      3.90763        -0.051557      0.047723     -0.017704
      1.59983      3.72627      8.85755         0.043015     -0.039090      0.007086
      1.72747      1.83916      6.69410        -0.080132     -0.004895     -0.022899
      4.37606      1.63291      6.51045         0.110726      0.048153     -0.022727
      4.65917      3.52412      9.22484         0.000068     -0.038927      0.037352
     11.55205      0.54488      9.42063        -0.039382     -0.008321     -0.013969
      2.90913      4.80970      6.69568         0.031473      0.042163     -0.031449
      0.27486      4.21520      6.25207        -0.029828     -0.053041     -0.023421
      3.20684      1.14674      8.77909        -0.064680      0.046735      0.052006
      1.74751      3.73186     13.73240         0.157109     -0.082805      0.005396
      1.87307      1.84100     11.56879         0.025661     -0.012678      0.022753
      4.52962      1.63416     11.38803         0.014174      0.017093     -0.037611
      4.81406      3.52599     14.10074        -0.107720     -0.084254     -0.005457
     11.70072      0.54458     14.29954        -0.022651      0.055561     -0.045832
      3.06113      4.81146     11.56988        -0.001746      0.004596     -0.027299
      0.42278      4.21668     11.12994        -0.017077     -0.044674     -0.019963
      3.35366      1.14545     13.65853         0.008712      0.084592     -0.004951
      1.45725      9.08732      3.98047         0.056139     -0.050625     -0.032059
      1.58619      7.19737      1.81606         0.002045     -0.007574      0.025135
      4.24061      6.99205      1.64085         0.000463      0.029382     -0.079737
      4.51841      8.88065      4.35043        -0.049749     -0.002311     -0.000477
     11.41030      5.90842      4.54677        -0.004384     -0.028511     -0.009548
      2.76738     10.17145      1.81958        -0.011895      0.017932     -0.002863
      0.13265      9.58246      1.37434        -0.020842     -0.047136     -0.000911
      3.06364      6.49378      3.90935        -0.023183      0.060629     -0.015252
      1.60711      9.08561      8.85932        -0.000942     -0.027807     -0.080330
      1.73401      7.19615      6.69293        -0.009883      0.033445      0.018971
      4.38598      6.99117      6.51628         0.024765      0.029645     -0.034357
      4.66425      8.88041      9.22623         0.008779      0.009482      0.026076
     11.55763      5.90625      9.42151        -0.013701     -0.020299     -0.001472
      2.91646     10.17247      6.69860        -0.001393     -0.082565     -0.052427
      0.28187      9.58300      6.24904         0.006661     -0.062840      0.024604
      3.21111      6.49549      8.78446        -0.026475      0.043740      0.003433
      1.75274      9.08653     13.73464         0.020897     -0.029021     -0.031229
      1.88466      7.19720     11.56919        -0.043256     -0.003915      0.001039
      4.53557      6.99073     11.39076         0.051224      0.047184     -0.031175
      4.81195      8.88123     14.10272         0.001438     -0.026944      0.023587
     11.70669      5.90506     14.30078         0.002558      0.087994     -0.060892
      3.06504     10.16919     11.57353        -0.004661      0.030877     -0.007436
      0.43015      9.58388     11.12778        -0.024011     -0.058818     -0.014723
      3.36016      6.49454     13.65943         0.009676      0.063023      0.019720
      1.45146     14.44353      3.97789         0.006272     -0.013394     -0.032830
      1.58145     12.55394      1.81495        -0.009410      0.032057      0.030453
      4.23331     12.35094      1.63860         0.047759      0.039724      0.012506
      4.50628     14.23664      4.35048         0.028936      0.010479      0.021078
     11.40632     11.26599      4.54288        -0.002184      0.003892     -0.029967
      2.76190     15.53277      1.81877        -0.036978      0.013186     -0.011311
      0.12866     14.93117      1.36924        -0.067253     -0.045736      0.049444
      3.05612     11.86076      3.91094        -0.013565      0.045083     -0.014462
      1.59651     14.44194      8.85621         0.038889     -0.019119     -0.075318
      1.73553     12.55162      6.69032        -0.099862      0.087787      0.002480
      4.38116     12.34577      6.51403         0.149069      0.079263      0.001440
      4.65485     14.23669      9.22979        -0.020128      0.008303      0.006799
     11.55481     11.26672      9.41842        -0.023562     -0.030920     -0.010530
      2.91095     15.53330      6.69755        -0.027095     -0.060442     -0.043789
      0.27492     14.93233      6.24874         0.016524     -0.084697     -0.009012
      3.20834     11.86196      8.78219        -0.085867      0.028426      0.068288
      1.74270     14.44495     13.72929         0.109732     -0.047038     -0.028717
      1.88001     12.55325     11.56362         0.020002      0.043390      0.043981
      4.53482     12.34717     11.39187         0.021575      0.031683     -0.001643
      4.80576     14.23841     14.10465        -0.077705      0.009249     -0.024734
     11.69922     11.26803     14.29677         0.029911     -0.047118     -0.028454
      3.06116     15.53210     11.57098        -0.048511      0.017509     -0.004132
      0.42472     14.93401     11.12622        -0.048871     -0.048503     -0.010433
      3.35274     11.86215     13.66216        -0.024515      0.055335     -0.026234
      7.16811      3.73021      4.17390         0.021005     -0.031927     -0.019607
      7.28795      1.84038      2.01064        -0.013436      0.005054      0.012660
      9.94160      1.63594      1.82890         0.037590      0.018467     -0.072244
     10.22518      3.52441      4.53667         0.014640     -0.039334      0.043288
      5.69423      0.54587      4.35267        -0.044471     -0.023531     -0.006121
      8.47666      4.81099      2.00850        -0.027655      0.029716     -0.010620
      5.84140      4.21561      1.56314        -0.073138     -0.031850      0.078352
      8.76987      1.14407      4.09904        -0.050335      0.048418     -0.013336
      7.31157      3.72628      9.04879         0.041669     -0.038901      0.017625
      7.43919      1.83947      6.88571        -0.079254     -0.015123     -0.024230
     10.08788      1.63284      6.70203         0.109052      0.048299     -0.024876
     10.37105      3.52398      9.41645        -0.003453     -0.033963      0.034488
      5.84046      0.54472      9.22904        -0.044447     -0.004212     -0.013008
      8.62080      4.80929      6.88717         0.034557      0.054782     -0.029665
      5.98672      4.21517      6.44385        -0.033706     -0.052077     -0.030172
      8.91862      1.14666      8.97065        -0.065519      0.047583      0.050369
      7.45936      3.73180     13.92376         0.153773     -0.080906      0.009983
      7.58457      1.84123     11.76024         0.031529     -0.019983      0.023413
     10.24144      1.63426     11.57951         0.009066      0.015098     -0.036859
     10.52585      3.52601     14.29240        -0.110190     -0.084786     -0.006150
      5.98906      0.54462     14.10800        -0.024415      0.055064     -0.045634
      8.77286      4.81141     11.76146        -0.000225      0.006295     -0.029677
      6.13447      4.21673     11.32158        -0.016158     -0.044902     -0.022035
      9.06518      1.14547     13.85017         0.014598      0.086590     -0.009013
      7.16895      9.08732      4.17183         0.055150     -0.049760     -0.029058
      7.29783      7.19756      2.00769         0.002735     -0.015046      0.023414
      9.95242      6.99207      1.83255        -0.002769      0.028548     -0.086221
     10.23022      8.88055      4.54203        -0.050105      0.000766     -0.001667
      5.69874      5.90847      4.35520        -0.009503     -0.029119     -0.005613
      8.47896     10.17134      2.01117        -0.007639      0.019020     -0.004972
      5.84430      9.58246      1.56604        -0.019573     -0.047354     -0.007364
      8.77534      6.49374      4.10089        -0.021836      0.061221     -0.016415
      7.31912      9.08548      9.05086        -0.009466     -0.022761     -0.080603
      7.44555      7.19640      6.88441        -0.002956      0.026109      0.019860
     10.09800      6.99129      6.70792         0.016360      0.025797     -0.037843
     10.37625      8.88046      9.41789         0.000493      0.008588      0.022906
      5.84601      5.90621      9.22986        -0.016988     -0.019572      0.000854
      8.62807     10.17252      6.89031         0.004342     -0.086433     -0.059371
      5.99353      9.58298      6.44054         0.008228     -0.062888      0.024696
      8.92274      6.49543      8.97614        -0.020554      0.045744     -0.001103
      7.46455      9.08649     13.92607         0.016237     -0.026970     -0.028259
      7.59651      7.19753     11.76083        -0.045328     -0.014839     -0.002690
     10.24734      6.99064     11.58243         0.050622      0.047925     -0.034975
     10.52388      8.88136     14.29430        -0.002759     -0.029947      0.021661
      5.99499      5.90518     14.10917         0.001890      0.085301     -0.059171
      8.77655     10.16902     11.76519         0.001784      0.036316     -0.011100
      6.14176      9.58393     11.31957        -0.020743     -0.059146     -0.023037
      9.07171      6.49444     13.85091         0.014661      0.065270      0.021411
      7.16309     14.44352      4.16957         0.009911     -0.014571     -0.036232
      7.29320     12.55389      2.00645        -0.006859      0.032148      0.032396
      9.94506     12.35092      1.83037         0.048127      0.039274      0.005383
     10.21796     14.23656      4.54191         0.032321      0.011987      0.023454
      5.69456     11.26598      4.35130        -0.001580      0.004574     -0.030493
      8.47368     15.53283      2.01035        -0.037420      0.009880     -0.012505
      5.84023     14.93118      1.56081        -0.062172     -0.047620      0.048038
      8.76791     11.86077      4.10250        -0.015071      0.043690     -0.014186
      7.30819     14.44199      9.04779         0.039225     -0.020306     -0.076117
      7.44749     12.55146      6.88201        -0.106573      0.092385     -0.001425
     10.09276     12.34571      6.70550         0.153962      0.080249      0.002895
     10.36654     14.23697      9.42124        -0.017207     -0.000693      0.009067
      5.84287     11.26717      9.22683        -0.019412     -0.043794     -0.007806
      8.62277     15.53331      6.88906        -0.030784     -0.060880     -0.042574
      5.98660     14.93236      6.44016         0.018601     -0.085480     -0.005528
      8.91985     11.86188      8.97341        -0.078200      0.030361      0.076929
      7.45457     14.44492     13.92069         0.107055     -0.046123     -0.024633
      7.59180     12.55340     11.75519         0.017520      0.038756      0.041691
     10.24658     12.34720     11.58377         0.021069      0.030420     -0.014282
     10.51755     14.23848     14.29620        -0.079448      0.005750     -0.023911
      5.98742     11.26821     14.10515         0.029661     -0.052996     -0.026079
      8.77291     15.53187     11.76249        -0.048058      0.024656     -0.003016
      6.13655     14.93401     11.31768        -0.051563     -0.048378     -0.008981
      9.06442     11.86211     13.85362        -0.021660      0.055730     -0.025054
     11.53335      4.36905      5.03850        -0.013317     -0.023016     -0.008664
      2.88587      0.99372      2.31157         0.018387      0.031111     -0.031206
     11.68004      4.36785      9.91667        -0.017233     -0.015942     -0.033558
      3.03477      0.99304      7.18533         0.005573      0.012262     -0.006376
     11.83058      4.36965     14.79081        -0.030009     -0.011901     -0.033757
      3.18383      0.99443     12.06164         0.012729      0.011379      0.019039
     11.53678      9.72935      5.03561         0.010658     -0.042723      0.028306
      2.89427      6.34887      2.31212         0.027358      0.034246     -0.019780
     11.68431      9.72905      9.91369         0.029706     -0.037132     -0.019921
      3.04149      6.34696      7.18828        -0.011289      0.064019     -0.005623
     11.83160      9.73067     14.78972        -0.013197     -0.062336     -0.002642
      3.19154      6.34837     12.06271         0.008728      0.041679      0.030936
     11.52890     15.08337      5.03466         0.012322     -0.017471      0.020987
      2.89012     11.70968      2.31471        -0.019906      0.015773     -0.030468
     11.67586     15.08407      9.91330         0.022693     -0.030520     -0.028719
      3.04042     11.70796      7.18951        -0.029583      0.012262     -0.043086
     11.82486     15.08480     14.78720         0.005524     -0.014134     -0.005012
      3.18842     11.70862     12.06539        -0.020607      0.020488     -0.007797
      5.82160      4.36897      4.84711        -0.012395     -0.021459     -0.009768
      8.59755      0.99367      2.50307         0.020112      0.031359     -0.030530
      5.96835      4.36778      9.72522        -0.020428     -0.013405     -0.036617
      8.74643      0.99312      7.37684         0.007956      0.009062     -0.005308
      6.11886      4.36967     14.59920        -0.028106     -0.012631     -0.033547
      8.89547      0.99440     12.25307         0.012756      0.011822      0.021686
      5.82500      9.72938      4.84406         0.010857     -0.044245      0.026572
      8.60586      6.34880      2.50357         0.032277      0.036804     -0.017028
      5.97256      9.72918      9.72212         0.028836     -0.040437     -0.018366
      8.75316      6.34685      7.37970        -0.008141      0.067006     -0.002563
      6.11976      9.73066     14.59816        -0.012095     -0.061577     -0.001809
      8.90316      6.34830     12.25412         0.013728      0.043419      0.035766
      5.81716     15.08344      4.84306         0.010663     -0.016342      0.023459
      8.60190     11.70943      2.50630        -0.021590      0.024053     -0.031560
      5.96396     15.08395      9.72178         0.027510     -0.027160     -0.029510
      8.75219     11.70777      7.38082        -0.029805      0.018663     -0.036535
      6.11317     15.08476     14.59556         0.005705     -0.013302     -0.000849
      8.90000     11.70847     12.25676        -0.015515      0.025663     -0.001911
 -----------------------------------------------------------------------------------
    total drift:                                0.098045      0.008257     -4.491256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.00298846 eV

  energy  without entropy=    -2068.00298846  energy(sigma->0) =    -2068.00298846

 d Force = 0.4435232E-01[ 0.294E-01, 0.593E-01]  d Energy = 0.5324218E-01-0.889E-02
 d Force =-0.2758477E+02[-0.277E+02,-0.274E+02]  d Ewald  =-0.2322189E+02-0.436E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8696: real time      2.8712


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.053242  1 .order   -0.057115   -0.077093   -0.037138
  (g-gl).g = 0.153E+00      g.g   = 0.173E+00  gl.gl    = 0.170E+00
 g(Force)  = 0.140E+00   g(Stress)= 0.333E-01 ortho     =-0.720E-02
 gamma     =   0.89859
 trial     =   0.46317
 opt step  =   0.89370  (harmonic =   0.89370) maximal distance =0.01515592
 next E    = -2068.024122   (d E  =  -0.07438)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0449: real time      0.1109
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23610.30 KBytes
  max/ min on nodes  :       5902.83       5902.31

    ORTHCH:  cpu time      0.8688: real time      0.8698
     LOOP+:  cpu time    133.0050: real time    133.3005


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1245
    SETDIJ:  cpu time      1.7478: real time      1.7487
     EDDAV:  cpu time     11.9334: real time     11.9415
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3590: real time      0.3590
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.1680: real time     15.1777

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2870250E-01  (-0.2062939E+01)
 number of electron    1296.0000161 magnetization     144.0000026
 augmentation part      230.4757987 magnetization     101.2542732

 Broyden mixing:
  rms(total) = 0.17167E+00    rms(broyden)= 0.17124E+00
  rms(prec ) = 0.17650E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29088.98799773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.28581115
  PAW double counting   =    189980.53695205  -190855.15747401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.57131376
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.97421005 eV

  energy without entropy =    -2067.97421005  energy(sigma->0) =    -2067.97421005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1231: real time      1.1388
    SETDIJ:  cpu time      1.7554: real time      1.7565
    EDDIAG:  cpu time      2.3560: real time      2.3587
  RMM-DIIS:  cpu time      8.4260: real time      8.4337
    ORTHCH:  cpu time      0.6702: real time      0.6711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3537: real time      0.3539
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.6869: real time     14.7150

 eigenvalue-minimisations  :  3594
 total energy-change (2. order) :-0.2559289E-01  (-0.4611635E-01)
 number of electron    1296.0000161 magnetization     144.0000026
 augmentation part      230.3738372 magnetization     101.2588018

 Broyden mixing:
  rms(total) = 0.11585E+00    rms(broyden)= 0.11580E+00
  rms(prec ) = 0.11910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29088.33765511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07295881
  PAW double counting   =    189900.27648333  -190775.46758473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.46381749
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.99980294 eV

  energy without entropy =    -2067.99980294  energy(sigma->0) =    -2067.99980294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1382: real time      1.1506
    SETDIJ:  cpu time      1.7555: real time      1.7564
    EDDIAG:  cpu time      2.3289: real time      2.3308
  RMM-DIIS:  cpu time      8.6172: real time      8.6253
    ORTHCH:  cpu time      0.6858: real time      0.6864
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3509: real time      0.3510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8790: real time     14.9030

 eigenvalue-minimisations  :  3645
 total energy-change (2. order) :-0.1272098E-01  (-0.1005338E-01)
 number of electron    1296.0000161 magnetization     144.0000026
 augmentation part      230.5232488 magnetization     101.2236936

 Broyden mixing:
  rms(total) = 0.91313E-01    rms(broyden)= 0.91282E-01
  rms(prec ) = 0.94150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  0.7746  0.4005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29087.24006745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.10315246
  PAW double counting   =    189880.66455274  -190755.34272478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.11724914
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01252392 eV

  energy without entropy =    -2068.01252392  energy(sigma->0) =    -2068.01252392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1205: real time      1.1360
    SETDIJ:  cpu time      1.7537: real time      1.7545
    EDDIAG:  cpu time      2.3567: real time      2.3581
  RMM-DIIS:  cpu time      8.8655: real time      8.8742
    ORTHCH:  cpu time      0.6568: real time      0.6575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3545: real time      0.3545
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1101: real time     15.1372

 eigenvalue-minimisations  :  3797
 total energy-change (2. order) :-0.4823879E-03  (-0.1810304E-02)
 number of electron    1296.0000161 magnetization     144.0000026
 augmentation part      230.4004735 magnetization     101.2521698

 Broyden mixing:
  rms(total) = 0.60272E-01    rms(broyden)= 0.60246E-01
  rms(prec ) = 0.62012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  1.0416  0.6638  0.3184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29087.49737657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.87006160
  PAW double counting   =    189878.44004101  -190753.53924174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.20630286
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01300631 eV

  energy without entropy =    -2068.01300631  energy(sigma->0) =    -2068.01300631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1395: real time      1.1557
    SETDIJ:  cpu time      1.7555: real time      1.7563
    EDDIAG:  cpu time      2.3732: real time      2.3751
  RMM-DIIS:  cpu time      8.8481: real time      8.8571
    ORTHCH:  cpu time      0.6869: real time      0.6877
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3829: real time      0.3829
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.1887: real time     15.2174

 eigenvalue-minimisations  :  3817
 total energy-change (2. order) :-0.5034011E-04  (-0.5932223E-03)
 number of electron    1296.0000161 magnetization     144.0000027
 augmentation part      230.4516808 magnetization     101.2415662

 Broyden mixing:
  rms(total) = 0.34815E-01    rms(broyden)= 0.34788E-01
  rms(prec ) = 0.35665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  1.1638  1.1638  0.5939  0.3130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29087.14151771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99792647
  PAW double counting   =    189878.14788263  -190753.10762656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.82953374
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01305665 eV

  energy without entropy =    -2068.01305665  energy(sigma->0) =    -2068.01305665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1702: real time      1.1839
    SETDIJ:  cpu time      1.7549: real time      1.7558
    EDDIAG:  cpu time      2.4605: real time      2.4629
  RMM-DIIS:  cpu time      8.5655: real time      8.5732
    ORTHCH:  cpu time      0.6693: real time      0.6699
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3744: real time      0.3745
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9974: real time     15.0227

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.4055860E-04  (-0.1848177E-03)
 number of electron    1296.0000161 magnetization     144.0000027
 augmentation part      230.4466150 magnetization     101.2400701

 Broyden mixing:
  rms(total) = 0.19583E-01    rms(broyden)= 0.19551E-01
  rms(prec ) = 0.19975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9234
  1.4851  1.4851  0.7565  0.5794  0.3111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29087.19169046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94991797
  PAW double counting   =    189882.06008366  -190756.99602841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.75519222
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01309721 eV

  energy without entropy =    -2068.01309721  energy(sigma->0) =    -2068.01309721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1391
    SETDIJ:  cpu time      1.8442: real time      1.8451
    EDDIAG:  cpu time      2.3811: real time      2.3832
  RMM-DIIS:  cpu time      8.0817: real time      8.0895
    ORTHCH:  cpu time      0.6991: real time      0.6994
       DOS:  cpu time      0.0102: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time     14.1400: real time     14.1668

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.6797747E-04  (-0.5843028E-04)
 number of electron    1296.0000161 magnetization     144.0000027
 augmentation part      230.4466150 magnetization     101.2400701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3258.63134371
  Ewald energy   TEWEN  =    -60097.01356603
  -Hartree energ DENC   =    -29087.23887010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.92831908
  PAW double counting   =    189883.96117728  -190758.96258459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.62101910
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01316519 eV

  energy without entropy =    -2068.01316519  energy(sigma->0) =    -2068.01316519


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7073       2 -54.7046       3 -54.7111       4 -54.7066       5 -54.7118
       6 -54.7137       7 -54.7050       8 -54.7038       9 -54.7109      10 -54.7036
      11 -54.7037      12 -54.7108      13 -54.7061      14 -54.7115      15 -54.7133
      16 -54.7078      17 -54.7048      18 -54.7106      19 -54.7073      20 -54.7048
      21 -54.7106      22 -54.7065      23 -54.7119      24 -54.7140      25 -54.7052
      26 -54.7039      27 -54.7109      28 -54.7044      29 -54.7037      30 -54.7112
      31 -54.7058      32 -54.7117      33 -54.7133      34 -54.7079      35 -54.7046
      36 -54.7107      37 -77.0170      38 -76.9727      39 -77.0074      40 -76.9619
      41 -77.2641      42 -77.2542      43 -76.9041      44 -76.8748      45 -77.0204
      46 -76.9916      47 -77.0220      48 -76.9620      49 -77.2591      50 -77.2753
      51 -76.8719      52 -76.8896      53 -77.0373      54 -76.9823      55 -77.0117
      56 -76.9802      57 -77.2816      58 -77.2738      59 -76.8764      60 -76.8602
      61 -77.0116      62 -76.9697      63 -76.9973      64 -76.9722      65 -77.2654
      66 -77.2608      67 -76.8718      68 -76.8648      69 -76.9975      70 -76.9683
      71 -77.0096      72 -76.9670      73 -77.2593      74 -77.2761      75 -76.8658
      76 -76.8721      77 -77.0095      78 -76.9717      79 -77.0109      80 -76.9686
      81 -77.2774      82 -77.2645      83 -76.8654      84 -76.8643      85 -77.0108
      86 -76.9634      87 -77.0225      88 -76.9803      89 -77.2740      90 -77.2597
      91 -76.8901      92 -76.8769      93 -77.0061      94 -76.9780      95 -77.0343
      96 -76.9772      97 -77.2560      98 -77.2803      99 -76.8584     100 -76.9040
     101 -77.0207     102 -76.9609     103 -77.0205     104 -76.9910     105 -77.2746
     106 -77.2633     107 -76.8743     108 -76.8710     109 -77.0166     110 -76.9728
     111 -77.0073     112 -76.9610     113 -77.2635     114 -77.2551     115 -76.9033
     116 -76.8746     117 -77.0216     118 -76.9926     119 -77.0217     120 -76.9631
     121 -77.2587     122 -77.2757     123 -76.8716     124 -76.8893     125 -77.0375
     126 -76.9832     127 -77.0114     128 -76.9810     129 -77.2807     130 -77.2745
     131 -76.8761     132 -76.8587     133 -77.0117     134 -76.9717     135 -76.9963
     136 -76.9726     137 -77.2641     138 -77.2618     139 -76.8711     140 -76.8644
     141 -76.9960     142 -76.9685     143 -77.0078     144 -76.9694     145 -77.2576
     146 -77.2775     147 -76.8656     148 -76.8700     149 -77.0099     150 -76.9739
     151 -77.0110     152 -76.9688     153 -77.2769     154 -77.2660     155 -76.8629
     156 -76.8637     157 -77.0105     158 -76.9622     159 -77.0214     160 -76.9812
     161 -77.2737     162 -77.2595     163 -76.8880     164 -76.8775     165 -77.0067
     166 -76.9778     167 -77.0353     168 -76.9749     169 -77.2563     170 -77.2797
     171 -76.8572     172 -76.9035     173 -77.0209     174 -76.9607     175 -77.0185
     176 -76.9909     177 -77.2744     178 -77.2631     179 -76.8749     180 -76.8699
     181 -89.9403     182 -89.9480     183 -89.9414     184 -89.9400     185 -89.9300
     186 -89.9539     187 -89.9379     188 -89.9436     189 -89.9431     190 -89.9431
     191 -89.9450     192 -89.9387     193 -89.9550     194 -89.9414     195 -89.9468
     196 -89.9298     197 -89.9401     198 -89.9409     199 -89.9411     200 -89.9472
     201 -89.9410     202 -89.9402     203 -89.9302     204 -89.9551     205 -89.9376
     206 -89.9446     207 -89.9433     208 -89.9444     209 -89.9459     210 -89.9391
     211 -89.9535     212 -89.9413     213 -89.9473     214 -89.9288     215 -89.9398
     216 -89.9406



 E-fermi :   1.1735     XC(G=0): -10.3010     alpha+bet : -9.3145

 Fermi energy:         1.1734709273

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7040      1.00000
      2     -19.5597      1.00000
      3     -19.5479      1.00000
      4     -19.5404      1.00000
      5     -19.5238      1.00000
      6     -19.4647      1.00000
      7     -19.4645      1.00000
      8     -19.4230      1.00000
      9     -19.4117      1.00000
     10     -19.4035      1.00000
     11     -19.4028      1.00000
     12     -19.4014      1.00000
     13     -19.3952      1.00000
     14     -19.3945      1.00000
     15     -19.3941      1.00000
     16     -19.3791      1.00000
     17     -19.3790      1.00000
     18     -19.3451      1.00000
     19     -19.3448      1.00000
     20     -19.3213      1.00000
     21     -19.3210      1.00000
     22     -19.3094      1.00000
     23     -19.3090      1.00000
     24     -19.2828      1.00000
     25     -19.2822      1.00000
     26     -19.2746      1.00000
     27     -19.2741      1.00000
     28     -19.2687      1.00000
     29     -19.2599      1.00000
     30     -19.2568      1.00000
     31     -19.2475      1.00000
     32     -19.2457      1.00000
     33     -19.2390      1.00000
     34     -19.2299      1.00000
     35     -19.2253      1.00000
     36     -19.1915      1.00000
     37     -18.3698      1.00000
     38     -18.3668      1.00000
     39     -18.3655      1.00000
     40     -18.3633      1.00000
     41     -18.3574      1.00000
     42     -18.3509      1.00000
     43     -18.3028      1.00000
     44     -18.2981      1.00000
     45     -18.2974      1.00000
     46     -18.2954      1.00000
     47     -18.2950      1.00000
     48     -18.2857      1.00000
     49     -18.2853      1.00000
     50     -18.2791      1.00000
     51     -18.2785      1.00000
     52     -18.2693      1.00000
     53     -18.2688      1.00000
     54     -18.2672      1.00000
     55     -18.2664      1.00000
     56     -18.2561      1.00000
     57     -18.2479      1.00000
     58     -18.2187      1.00000
     59     -18.2167      1.00000
     60     -18.2155      1.00000
     61     -18.2154      1.00000
     62     -18.2085      1.00000
     63     -18.2055      1.00000
     64     -18.1846      1.00000
     65     -18.1839      1.00000
     66     -18.1548      1.00000
     67     -18.1544      1.00000
     68     -18.1223      1.00000
     69     -18.1196      1.00000
     70     -18.0947      1.00000
     71     -18.0806      1.00000
     72     -18.0802      1.00000
     73     -18.0783      1.00000
     74     -18.0578      1.00000
     75     -18.0575      1.00000
     76     -18.0545      1.00000
     77     -18.0541      1.00000
     78     -18.0462      1.00000
     79     -18.0406      1.00000
     80     -18.0290      1.00000
     81     -18.0227      1.00000
     82     -18.0221      1.00000
     83     -18.0216      1.00000
     84     -18.0212      1.00000
     85     -18.0208      1.00000
     86     -18.0168      1.00000
     87     -18.0095      1.00000
     88     -18.0072      1.00000
     89     -18.0060      1.00000
     90     -18.0040      1.00000
     91     -18.0036      1.00000
     92     -18.0015      1.00000
     93     -17.9992      1.00000
     94     -17.9990      1.00000
     95     -17.9986      1.00000
     96     -17.9937      1.00000
     97     -17.9935      1.00000
     98     -17.9884      1.00000
     99     -17.9791      1.00000
    100     -17.9785      1.00000
    101     -17.9783      1.00000
    102     -17.9775      1.00000
    103     -17.9753      1.00000
    104     -17.9744      1.00000
    105     -17.9742      1.00000
    106     -17.9699      1.00000
    107     -17.9635      1.00000
    108     -17.9631      1.00000
    109     -17.9625      1.00000
    110     -17.9594      1.00000
    111     -17.9578      1.00000
    112     -17.9572      1.00000
    113     -17.9519      1.00000
    114     -17.9509      1.00000
    115     -17.9449      1.00000
    116     -17.9414      1.00000
    117     -17.9374      1.00000
    118     -17.9344      1.00000
    119     -17.9325      1.00000
    120     -17.9320      1.00000
    121     -17.9312      1.00000
    122     -17.9296      1.00000
    123     -17.9268      1.00000
    124     -17.9261      1.00000
    125     -17.9252      1.00000
    126     -17.9249      1.00000
    127     -17.9207      1.00000
    128     -17.9188      1.00000
    129     -17.9172      1.00000
    130     -17.9169      1.00000
    131     -17.9166      1.00000
    132     -17.9144      1.00000
    133     -17.9116      1.00000
    134     -17.9114      1.00000
    135     -17.9072      1.00000
    136     -17.8912      1.00000
    137     -17.8910      1.00000
    138     -17.8812      1.00000
    139     -17.8803      1.00000
    140     -17.8753      1.00000
    141     -17.8740      1.00000
    142     -17.8735      1.00000
    143     -17.8643      1.00000
    144     -17.8370      1.00000
    145      -6.8921      1.00000
    146      -6.8740      1.00000
    147      -6.8432      1.00000
    148      -6.8312      1.00000
    149      -6.8308      1.00000
    150      -6.8194      1.00000
    151      -6.8051      1.00000
    152      -6.7931      1.00000
    153      -6.7846      1.00000
    154      -6.7746      1.00000
    155      -6.7725      1.00000
    156      -6.7465      1.00000
    157      -6.7459      1.00000
    158      -6.7430      1.00000
    159      -6.7394      1.00000
    160      -6.7393      1.00000
    161      -6.7330      1.00000
    162      -6.7273      1.00000
    163      -6.7271      1.00000
    164      -6.7210      1.00000
    165      -6.7193      1.00000
    166      -6.6972      1.00000
    167      -6.6935      1.00000
    168      -6.6817      1.00000
    169      -6.6807      1.00000
    170      -6.6763      1.00000
    171      -6.6761      1.00000
    172      -6.6689      1.00000
    173      -6.6381      1.00000
    174      -6.6377      1.00000
    175      -6.5798      1.00000
    176      -6.5793      1.00000
    177      -6.5744      1.00000
    178      -6.5744      1.00000
    179      -6.5719      1.00000
    180      -6.5683      1.00000
    181      -5.6845      1.00000
    182      -5.6840      1.00000
    183      -5.6805      1.00000
    184      -5.6803      1.00000
    185      -5.6041      1.00000
    186      -5.6035      1.00000
    187      -5.5752      1.00000
    188      -5.5747      1.00000
    189      -5.5610      1.00000
    190      -5.5583      1.00000
    191      -5.5343      1.00000
    192      -5.5341      1.00000
    193      -5.4919      1.00000
    194      -5.4868      1.00000
    195      -5.4787      1.00000
    196      -5.4765      1.00000
    197      -5.4728      1.00000
    198      -5.4723      1.00000
    199      -5.4663      1.00000
    200      -5.4660      1.00000
    201      -5.4603      1.00000
    202      -5.4601      1.00000
    203      -5.4553      1.00000
    204      -5.4550      1.00000
    205      -5.4526      1.00000
    206      -5.4482      1.00000
    207      -5.4444      1.00000
    208      -5.4395      1.00000
    209      -5.4373      1.00000
    210      -5.4353      1.00000
    211      -5.4253      1.00000
    212      -5.4198      1.00000
    213      -5.4198      1.00000
    214      -5.4167      1.00000
    215      -5.4139      1.00000
    216      -5.4058      1.00000
    217      -5.4042      1.00000
    218      -5.4003      1.00000
    219      -5.4002      1.00000
    220      -5.3807      1.00000
    221      -5.3805      1.00000
    222      -5.3761      1.00000
    223      -5.3757      1.00000
    224      -5.3546      1.00000
    225      -5.3461      1.00000
    226      -5.3459      1.00000
    227      -5.3221      1.00000
    228      -5.3198      1.00000
    229      -5.3159      1.00000
    230      -5.3121      1.00000
    231      -5.2984      1.00000
    232      -5.2935      1.00000
    233      -5.2484      1.00000
    234      -5.2087      1.00000
    235      -5.2040      1.00000
    236      -5.2001      1.00000
    237      -5.1975      1.00000
    238      -5.1838      1.00000
    239      -5.1834      1.00000
    240      -5.1812      1.00000
    241      -5.1806      1.00000
    242      -5.1552      1.00000
    243      -5.1549      1.00000
    244      -5.1523      1.00000
    245      -5.1520      1.00000
    246      -5.1183      1.00000
    247      -5.1182      1.00000
    248      -5.1113      1.00000
    249      -5.1049      1.00000
    250      -5.1039      1.00000
    251      -5.0966      1.00000
    252      -5.0964      1.00000
    253      -5.0693      1.00000
    254      -5.0530      1.00000
    255      -5.0120      1.00000
    256      -5.0117      1.00000
    257      -5.0072      1.00000
    258      -5.0054      1.00000
    259      -5.0052      1.00000
    260      -4.9986      1.00000
    261      -4.9984      1.00000
    262      -4.9752      1.00000
    263      -4.9751      1.00000
    264      -4.9552      1.00000
    265      -4.9502      1.00000
    266      -4.9467      1.00000
    267      -4.9451      1.00000
    268      -4.9404      1.00000
    269      -4.9399      1.00000
    270      -4.9289      1.00000
    271      -4.9259      1.00000
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    274      -4.9177      1.00000
    275      -4.9171      1.00000
    276      -4.8881      1.00000
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    278      -4.8815      1.00000
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    289      -4.6143      1.00000
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    292      -4.6059      1.00000
    293      -4.5583      1.00000
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    296      -4.5565      1.00000
    297      -4.5252      1.00000
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    300      -4.4885      1.00000
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    306      -4.4756      1.00000
    307      -4.4543      1.00000
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    309      -4.4490      1.00000
    310      -4.4488      1.00000
    311      -4.4445      1.00000
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    313      -4.3840      1.00000
    314      -4.3763      1.00000
    315      -4.3746      1.00000
    316      -4.3668      1.00000
    317      -4.3668      1.00000
    318      -4.3474      1.00000
    319      -4.3449      1.00000
    320      -4.2881      1.00000
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    322      -4.2784      1.00000
    323      -4.2759      1.00000
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    326      -4.2634      1.00000
    327      -4.2112      1.00000
    328      -4.2060      1.00000
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    331      -4.2018      1.00000
    332      -4.1653      1.00000
    333      -4.1653      1.00000
    334      -4.1585      1.00000
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    336      -4.1534      1.00000
    337      -4.1468      1.00000
    338      -4.1290      1.00000
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    340      -4.1226      1.00000
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    344      -4.1081      1.00000
    345      -4.0976      1.00000
    346      -4.0936      1.00000
    347      -4.0578      1.00000
    348      -4.0568      1.00000
    349      -3.9979      1.00000
    350      -3.9971      1.00000
    351      -3.9938      1.00000
    352      -3.9930      1.00000
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    354      -3.9877      1.00000
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    357      -3.9748      1.00000
    358      -3.9742      1.00000
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    360      -3.9701      1.00000
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    362      -3.9375      1.00000
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    896      12.3167      0.00000
 Fermi energy:         1.1734709273

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4739      1.00000
      2     -19.3254      1.00000
      3     -19.3141      1.00000
      4     -19.3077      1.00000
      5     -19.2919      1.00000
      6     -19.2279      1.00000
      7     -19.2278      1.00000
      8     -19.1850      1.00000
      9     -19.1752      1.00000
     10     -19.1686      1.00000
     11     -19.1681      1.00000
     12     -19.1649      1.00000
     13     -19.1585      1.00000
     14     -19.1513      1.00000
     15     -19.1511      1.00000
     16     -19.1368      1.00000
     17     -19.1368      1.00000
     18     -19.1088      1.00000
     19     -19.1086      1.00000
     20     -19.0803      1.00000
     21     -19.0800      1.00000
     22     -19.0694      1.00000
     23     -19.0690      1.00000
     24     -19.0400      1.00000
     25     -19.0394      1.00000
     26     -19.0319      1.00000
     27     -19.0315      1.00000
     28     -19.0266      1.00000
     29     -19.0084      1.00000
     30     -19.0026      1.00000
     31     -18.9994      1.00000
     32     -18.9915      1.00000
     33     -18.9889      1.00000
     34     -18.9795      1.00000
     35     -18.9749      1.00000
     36     -18.9422      1.00000
     37     -18.2059      1.00000
     38     -18.2038      1.00000
     39     -18.1743      1.00000
     40     -18.1741      1.00000
     41     -18.1635      1.00000
     42     -18.1598      1.00000
     43     -18.0954      1.00000
     44     -18.0949      1.00000
     45     -18.0898      1.00000
     46     -18.0895      1.00000
     47     -18.0891      1.00000
     48     -18.0725      1.00000
     49     -18.0722      1.00000
     50     -18.0684      1.00000
     51     -18.0682      1.00000
     52     -18.0610      1.00000
     53     -18.0600      1.00000
     54     -18.0575      1.00000
     55     -18.0568      1.00000
     56     -18.0240      1.00000
     57     -18.0114      1.00000
     58     -17.9961      1.00000
     59     -17.9910      1.00000
     60     -17.9803      1.00000
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    651       3.2931      0.00000
    652       3.3206      0.00000
    653       3.3237      0.00000
    654       3.3538      0.00000
    655       3.3539      0.00000
    656       3.3594      0.00000
    657       3.3595      0.00000
    658       3.3665      0.00000
    659       3.3666      0.00000
    660       3.4087      0.00000
    661       3.4109      0.00000
    662       3.4109      0.00000
    663       3.4111      0.00000
    664       3.4115      0.00000
    665       3.4116      0.00000
    666       3.4135      0.00000
    667       3.4139      0.00000
    668       3.4139      0.00000
    669       3.4140      0.00000
    670       3.4164      0.00000
    671       3.4414      0.00000
    672       3.4415      0.00000
    673       3.4465      0.00000
    674       3.4477      0.00000
    675       3.4477      0.00000
    676       3.4485      0.00000
    677       3.4799      0.00000
    678       3.4802      0.00000
    679       3.4816      0.00000
    680       3.4818      0.00000
    681       3.4826      0.00000
    682       3.4827      0.00000
    683       3.4956      0.00000
    684       3.4967      0.00000
    685       3.4978      0.00000
    686       3.4992      0.00000
    687       3.4997      0.00000
    688       3.5000      0.00000
    689       3.5001      0.00000
    690       3.5024      0.00000
    691       3.5027      0.00000
    692       3.5064      0.00000
    693       3.5064      0.00000
    694       3.5596      0.00000
    695       3.5699      0.00000
    696       3.5722      0.00000
    697       3.5740      0.00000
    698       3.5740      0.00000
    699       3.5755      0.00000
    700       3.5757      0.00000
    701       3.5910      0.00000
    702       3.5911      0.00000
    703       3.6051      0.00000
    704       3.6073      0.00000
    705       3.6084      0.00000
    706       3.6091      0.00000
    707       3.6126      0.00000
    708       3.6152      0.00000
    709       3.6328      0.00000
    710       3.6329      0.00000
    711       3.6370      0.00000
    712       3.6372      0.00000
    713       3.6553      0.00000
    714       3.6559      0.00000
    715       3.6910      0.00000
    716       3.6910      0.00000
    717       3.6918      0.00000
    718       3.6918      0.00000
    719       3.7009      0.00000
    720       3.7014      0.00000
    721       3.7029      0.00000
    722       3.7042      0.00000
    723       3.7102      0.00000
    724       3.7103      0.00000
    725       3.7428      0.00000
    726       3.7428      0.00000
    727       3.7445      0.00000
    728       3.7445      0.00000
    729       3.7542      0.00000
    730       3.7543      0.00000
    731       3.7675      0.00000
    732       3.7713      0.00000
    733       3.7740      0.00000
    734       3.7755      0.00000
    735       3.7890      0.00000
    736       3.7891      0.00000
    737       3.7932      0.00000
    738       3.7934      0.00000
    739       3.7990      0.00000
    740       3.8006      0.00000
    741       3.8102      0.00000
    742       3.8121      0.00000
    743       3.8141      0.00000
    744       3.8163      0.00000
    745       3.8305      0.00000
    746       3.8305      0.00000
    747       3.8424      0.00000
    748       3.8424      0.00000
    749       3.8587      0.00000
    750       3.8592      0.00000
    751       3.8760      0.00000
    752       3.8965      0.00000
    753       3.9016      0.00000
    754       3.9165      0.00000
    755       3.9198      0.00000
    756       3.9737      0.00000
    757       6.9770      0.00000
    758       8.0420      0.00000
    759       8.0500      0.00000
    760       8.1216      0.00000
    761       8.1309      0.00000
    762       8.7200      0.00000
    763       8.7200      0.00000
    764       8.9353      0.00000
    765       8.9423      0.00000
    766       8.9444      0.00000
    767       8.9543      0.00000
    768       9.2121      0.00000
    769       9.2122      0.00000
    770       9.3676      0.00000
    771       9.3677      0.00000
    772       9.3768      0.00000
    773       9.3769      0.00000
    774       9.4911      0.00000
    775       9.4912      0.00000
    776       9.7359      0.00000
    777       9.7362      0.00000
    778       9.7458      0.00000
    779       9.7460      0.00000
    780       9.9250      0.00000
    781       9.9255      0.00000
    782       9.9313      0.00000
    783       9.9314      0.00000
    784      10.0721      0.00000
    785      10.0751      0.00000
    786      10.0869      0.00000
    787      10.1034      0.00000
    788      10.2630      0.00000
    789      10.2668      0.00000
    790      10.2770      0.00000
    791      10.2844      0.00000
    792      10.5879      0.00000
    793      10.5908      0.00000
    794      10.5980      0.00000
    795      10.5984      0.00000
    796      10.9512      0.00000
    797      10.9516      0.00000
    798      10.9551      0.00000
    799      10.9573      0.00000
    800      10.9578      0.00000
    801      11.0151      0.00000
    802      11.0241      0.00000
    803      11.0483      0.00000
    804      11.0491      0.00000
    805      11.0577      0.00000
    806      11.0588      0.00000
    807      11.0947      0.00000
    808      11.0949      0.00000
    809      11.0978      0.00000
    810      11.0979      0.00000
    811      11.1252      0.00000
    812      11.1271      0.00000
    813      11.1288      0.00000
    814      11.1293      0.00000
    815      11.1357      0.00000
    816      11.1361      0.00000
    817      11.1816      0.00000
    818      11.1867      0.00000
    819      11.2519      0.00000
    820      11.2600      0.00000
    821      11.2633      0.00000
    822      11.2681      0.00000
    823      11.3301      0.00000
    824      11.3303      0.00000
    825      11.3551      0.00000
    826      11.3771      0.00000
    827      11.3774      0.00000
    828      11.3834      0.00000
    829      11.3837      0.00000
    830      11.3861      0.00000
    831      11.3934      0.00000
    832      11.3967      0.00000
    833      11.4028      0.00000
    834      11.4229      0.00000
    835      11.4232      0.00000
    836      11.5955      0.00000
    837      11.5957      0.00000
    838      11.6014      0.00000
    839      11.6144      0.00000
    840      11.6443      0.00000
    841      11.6444      0.00000
    842      11.6527      0.00000
    843      11.6530      0.00000
    844      11.6563      0.00000
    845      11.6565      0.00000
    846      11.6764      0.00000
    847      11.6808      0.00000
    848      11.6833      0.00000
    849      11.6930      0.00000
    850      11.7284      0.00000
    851      11.7422      0.00000
    852      11.7523      0.00000
    853      11.7555      0.00000
    854      11.7572      0.00000
    855      11.7574      0.00000
    856      11.7576      0.00000
    857      11.7780      0.00000
    858      11.7785      0.00000
    859      11.7845      0.00000
    860      11.7849      0.00000
    861      11.8384      0.00000
    862      11.8388      0.00000
    863      11.8455      0.00000
    864      11.8458      0.00000
    865      11.8895      0.00000
    866      11.8939      0.00000
    867      11.9058      0.00000
    868      11.9097      0.00000
    869      11.9107      0.00000
    870      11.9161      0.00000
    871      11.9399      0.00000
    872      11.9915      0.00000
    873      11.9951      0.00000
    874      12.0750      0.00000
    875      12.0893      0.00000
    876      12.1851      0.00000
    877      12.1869      0.00000
    878      12.2182      0.00000
    879      12.2183      0.00000
    880      12.2237      0.00000
    881      12.2243      0.00000
    882      12.2272      0.00000
    883      12.2752      0.00000
    884      12.2783      0.00000
    885      12.3313      0.00000
    886      12.3315      0.00000
    887      12.4470      0.00000
    888      12.5141      0.00000
    889      12.5146      0.00000
    890      12.5617      0.00000
    891      12.5652      0.00000
    892      12.5697      0.00000
    893      12.5792      0.00000
    894      12.5824      0.00000
    895      12.6290      0.00000
    896      12.6381      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.665  -0.063  -0.100  -0.047  -0.143 -11.057  -0.060  -0.097
 -0.063 -10.945   0.046  -0.129  -0.020  -0.060 -11.327   0.045
 -0.100   0.046 -10.509   0.038   0.131  -0.097   0.045 -10.905
 -0.047  -0.129   0.038 -10.717   0.050  -0.046  -0.125   0.037
 -0.143  -0.020   0.131   0.050 -10.669  -0.139  -0.020   0.127
-11.057  -0.060  -0.097  -0.046  -0.139 -11.410  -0.058  -0.093
 -0.060 -11.327   0.045  -0.125  -0.020  -0.058 -11.671   0.043
 -0.097   0.045 -10.905   0.037   0.127  -0.093   0.043 -11.263
 -0.046  -0.125   0.037 -11.107   0.048  -0.044  -0.122   0.036
 -0.139  -0.020   0.127   0.048 -11.060  -0.134  -0.020   0.123
 -0.002   0.001   0.004   0.007   0.004  -0.003   0.001   0.003
 -0.004   0.002   0.007   0.014   0.008  -0.005   0.002   0.007
  0.025  -0.022   0.008   0.008   0.040   0.025  -0.022   0.008
  0.008   0.009   0.049  -0.007  -0.004   0.008   0.009   0.049
  0.034   0.008  -0.014  -0.030  -0.008   0.034   0.008  -0.014
  0.028  -0.029   0.010   0.012   0.050   0.028  -0.029   0.010
  0.012   0.011   0.063  -0.011  -0.005   0.011   0.012   0.063
  0.044   0.012  -0.014  -0.039  -0.013   0.044   0.011  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.689   0.034   0.235   0.108   0.088  -8.186   0.033   0.228
  0.034  -7.537  -0.040   0.000   0.019   0.033  -8.038  -0.039
  0.235  -0.040  -7.870  -0.001  -0.219   0.228  -0.039  -8.361
  0.108   0.000  -0.001  -7.582  -0.114   0.105   0.001  -0.001
  0.088   0.019  -0.219  -0.114  -7.672   0.085   0.019  -0.212
 -8.186   0.033   0.228   0.105   0.085  -8.641   0.032   0.220
  0.033  -8.038  -0.039   0.001   0.019   0.032  -8.497  -0.038
  0.228  -0.039  -8.361  -0.001  -0.212   0.220  -0.038  -8.811
  0.105   0.001  -0.001  -8.083  -0.110   0.102   0.001  -0.001
  0.085   0.019  -0.212  -0.110  -8.170   0.082   0.019  -0.204
  0.060  -0.016   0.006   0.020  -0.057   0.060  -0.016   0.006
  0.117  -0.031   0.011   0.039  -0.113   0.117  -0.031   0.011
 -0.008   0.029  -0.008  -0.008  -0.036  -0.006   0.026  -0.007
 -0.008  -0.011  -0.040   0.033   0.002  -0.008  -0.010  -0.036
 -0.034  -0.008   0.006   0.033   0.030  -0.031  -0.008   0.005
 -0.015   0.038  -0.012  -0.010  -0.050  -0.013   0.035  -0.011
 -0.010  -0.014  -0.052   0.041   0.003  -0.010  -0.012  -0.047
 -0.043  -0.010   0.011   0.044   0.036  -0.039  -0.010   0.010
 total augmentation occupancy for first ion, spin component:           1
 10.842  -0.116   2.241  -1.662   1.851  -9.227   0.187  -1.474   1.969  -1.268  -0.625   0.104  -0.661  -0.201  -0.995   0.100
 -0.116  10.883   0.327  -0.106  -2.150   0.185  -8.594  -0.426   0.177   2.216   0.113  -0.030   0.793  -0.330  -0.056  -0.115
  2.241   0.327   9.154  -2.056  -2.244  -1.471  -0.426  -8.215   1.778   1.471   0.065  -0.058  -0.034  -1.299  -0.101   0.016
 -1.662  -0.106  -2.056  10.215   0.562   1.970   0.175   1.776  -8.106  -0.811  -0.432   0.042   0.020   0.533   0.750  -0.005
  1.851  -2.150  -2.244   0.562  10.235  -1.268   2.214   1.476  -0.809  -8.618   0.683  -0.069  -1.085   0.210   0.220   0.170
 -9.227   0.185  -1.471   1.970  -1.268   8.872  -0.263   0.789  -2.279   0.781   0.667  -0.128   0.674   0.183   1.101  -0.099
  0.187  -8.594  -0.426   0.175   2.214  -0.263   7.625   0.530  -0.255  -2.301  -0.114   0.032  -0.829   0.355   0.066   0.130
 -1.474  -0.426  -8.215   1.776   1.476   0.789   0.530   8.456  -1.580  -0.774  -0.080   0.055   0.064   1.421   0.007  -0.018
  1.969   0.177   1.778  -8.106  -0.809  -2.279  -0.255  -1.580   7.293   1.070   0.470  -0.066  -0.008  -0.565  -0.809   0.001
 -1.268   2.216   1.471  -0.811  -8.618   0.781  -2.301  -0.774   1.070   8.248  -0.780   0.105   1.150  -0.183  -0.304  -0.190
 -0.625   0.113   0.065  -0.432   0.683   0.667  -0.114  -0.080   0.470  -0.780   3.305  -0.618   0.084   0.037  -0.068  -0.018
  0.104  -0.030  -0.058   0.042  -0.069  -0.128   0.032   0.055  -0.066   0.105  -0.618   0.144  -0.019  -0.003   0.012   0.004
 -0.661   0.793  -0.034   0.020  -1.085   0.674  -0.829   0.064  -0.008   1.150   0.084  -0.019   0.621  -0.017   0.068  -0.103
 -0.201  -0.330  -1.299   0.533   0.210   0.183   0.355   1.421  -0.565  -0.183   0.037  -0.003  -0.017   0.513   0.059   0.003
 -0.995  -0.056  -0.101   0.750   0.220   1.101   0.066   0.007  -0.809  -0.304  -0.068   0.012   0.068   0.059   0.440  -0.011
  0.100  -0.115   0.016  -0.005   0.170  -0.099   0.130  -0.018   0.001  -0.190  -0.018   0.004  -0.103   0.003  -0.011   0.020
  0.007   0.047   0.211  -0.060  -0.016  -0.010  -0.056  -0.245   0.075   0.016  -0.005   0.001   0.003  -0.087  -0.009  -0.001
  0.165  -0.003  -0.023  -0.119  -0.040  -0.194  -0.001   0.027   0.137   0.060   0.017  -0.003  -0.011  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.535   0.091   2.852  -0.301   2.441  -4.978  -0.045  -2.203   0.329  -1.945   0.019  -0.033  -0.302  -0.193  -0.194   0.033
  0.091   9.219  -0.030   0.086  -1.039  -0.048  -6.248  -0.003  -0.048   0.888  -0.016  -0.003   0.281  -0.114  -0.072  -0.013
  2.852  -0.030   5.167  -1.884  -2.786  -2.207  -0.011  -3.151   1.559   2.135  -0.075  -0.024   0.008  -0.330  -0.209   0.007
 -0.301   0.086  -1.884   8.310  -0.037   0.334  -0.050   1.553  -5.532  -0.057  -0.072  -0.033   0.009   0.277   0.212  -0.007
  2.441  -1.039  -2.786  -0.037   7.298  -1.951   0.884   2.140  -0.052  -4.778   0.062   0.068  -0.365   0.170  -0.041   0.024
 -4.978  -0.048  -2.207   0.334  -1.951   3.152   0.024   1.735  -0.282   1.541  -0.028   0.027   0.216   0.147   0.117  -0.023
 -0.045  -6.248  -0.011  -0.050   0.884   0.024   4.129   0.012   0.026  -0.718   0.015   0.003  -0.199   0.079   0.051   0.010
 -2.203  -0.003  -3.151   1.553   2.140   1.735   0.012   1.722  -1.248  -1.680   0.056   0.015  -0.012   0.213   0.180  -0.006
  0.329  -0.048   1.559  -5.532  -0.052  -0.282   0.026  -1.248   3.593   0.059   0.038   0.024  -0.009  -0.200  -0.144   0.005
 -1.945   0.888   2.135  -0.057  -4.778   1.541  -0.718  -1.680   0.059   2.997  -0.020  -0.051   0.254  -0.132   0.047  -0.018
  0.019  -0.016  -0.075  -0.072   0.062  -0.028   0.015   0.056   0.038  -0.020  -0.103   0.061  -0.010   0.002  -0.001   0.002
 -0.033  -0.003  -0.024  -0.033   0.068   0.027   0.003   0.015   0.024  -0.051   0.061  -0.013   0.001   0.002  -0.000  -0.001
 -0.302   0.281   0.008   0.009  -0.365   0.216  -0.199  -0.012  -0.009   0.254  -0.010   0.001   0.045  -0.003   0.006  -0.003
 -0.193  -0.114  -0.330   0.277   0.170   0.147   0.079   0.213  -0.200  -0.132   0.002   0.002  -0.003   0.039   0.021  -0.001
 -0.194  -0.072  -0.209   0.212  -0.041   0.117   0.051   0.180  -0.144   0.047  -0.001  -0.000   0.006   0.021   0.016  -0.001
  0.033  -0.013   0.007  -0.007   0.024  -0.023   0.010  -0.006   0.005  -0.018   0.002  -0.001  -0.003  -0.001  -0.001   0.000
  0.007   0.000   0.009  -0.002  -0.009  -0.006   0.001  -0.004   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.001  -0.001  -0.006   0.020   0.003   0.001  -0.000   0.004  -0.015   0.002  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.019   7.315
    2        0.501   0.789   6.014   7.304
    3        0.503   0.795   6.020   7.318
    4        0.501   0.790   6.015   7.306
    5        0.503   0.794   6.020   7.317
    6        0.500   0.788   6.014   7.303
    7        0.501   0.789   6.014   7.304
    8        0.501   0.788   6.013   7.303
    9        0.501   0.789   6.015   7.304
   10        0.501   0.788   6.014   7.303
   11        0.501   0.789   6.014   7.303
   12        0.501   0.789   6.015   7.304
   13        0.502   0.790   6.016   7.308
   14        0.503   0.794   6.019   7.316
   15        0.500   0.788   6.013   7.301
   16        0.503   0.795   6.020   7.318
   17        0.501   0.788   6.014   7.303
   18        0.503   0.795   6.020   7.318
   19        0.503   0.793   6.019   7.315
   20        0.501   0.789   6.014   7.304
   21        0.504   0.795   6.021   7.320
   22        0.501   0.790   6.015   7.307
   23        0.503   0.794   6.020   7.318
   24        0.500   0.788   6.014   7.302
   25        0.501   0.789   6.014   7.305
   26        0.501   0.788   6.013   7.302
   27        0.501   0.789   6.015   7.304
   28        0.501   0.788   6.014   7.303
   29        0.501   0.789   6.014   7.303
   30        0.501   0.788   6.015   7.304
   31        0.501   0.790   6.016   7.307
   32        0.503   0.794   6.020   7.317
   33        0.500   0.788   6.013   7.300
   34        0.503   0.794   6.019   7.317
   35        0.501   0.789   6.014   7.303
   36        0.503   0.794   6.020   7.317
   37        1.599   3.546   0.000   5.145
   38        1.599   3.540   0.000   5.139
   39        1.598   3.544   0.000   5.143
   40        1.600   3.538   0.000   5.138
   41        1.598   3.555   0.000   5.153
   42        1.598   3.555   0.000   5.153
   43        1.598   3.565   0.000   5.162
   44        1.597   3.561   0.000   5.158
   45        1.598   3.547   0.000   5.145
   46        1.600   3.543   0.000   5.142
   47        1.599   3.548   0.000   5.146
   48        1.600   3.539   0.000   5.138
   49        1.598   3.556   0.000   5.154
   50        1.598   3.558   0.000   5.156
   51        1.598   3.560   0.000   5.158
   52        1.597   3.563   0.000   5.161
   53        1.599   3.551   0.000   5.149
   54        1.600   3.539   0.000   5.139
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.559   0.000   5.158
   58        1.598   3.558   0.000   5.156
   59        1.598   3.561   0.000   5.159
   60        1.597   3.559   0.000   5.157
   61        1.599   3.546   0.000   5.144
   62        1.599   3.540   0.000   5.139
   63        1.598   3.543   0.000   5.141
   64        1.599   3.541   0.000   5.141
   65        1.598   3.557   0.000   5.155
   66        1.598   3.556   0.000   5.154
   67        1.597   3.561   0.000   5.158
   68        1.597   3.560   0.000   5.157
   69        1.598   3.543   0.000   5.142
   70        1.599   3.540   0.000   5.140
   71        1.599   3.545   0.000   5.144
   72        1.599   3.540   0.000   5.139
   73        1.598   3.556   0.000   5.154
   74        1.598   3.560   0.000   5.158
   75        1.597   3.560   0.000   5.157
   76        1.597   3.561   0.000   5.158
   77        1.599   3.545   0.000   5.144
   78        1.599   3.541   0.000   5.141
   79        1.599   3.546   0.000   5.144
   80        1.599   3.540   0.000   5.139
   81        1.598   3.560   0.000   5.158
   82        1.598   3.556   0.000   5.155
   83        1.597   3.560   0.000   5.157
   84        1.597   3.560   0.000   5.157
   85        1.599   3.544   0.000   5.142
   86        1.599   3.539   0.000   5.139
   87        1.598   3.547   0.000   5.145
   88        1.600   3.539   0.000   5.138
   89        1.598   3.558   0.000   5.156
   90        1.598   3.556   0.000   5.154
   91        1.597   3.563   0.000   5.161
   92        1.598   3.561   0.000   5.159
   93        1.598   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.141
   95        1.599   3.550   0.000   5.149
   96        1.599   3.540   0.000   5.140
   97        1.598   3.555   0.000   5.153
   98        1.598   3.559   0.000   5.157
   99        1.597   3.559   0.000   5.156
  100        1.598   3.565   0.000   5.162
  101        1.599   3.547   0.000   5.146
  102        1.600   3.538   0.000   5.138
  103        1.599   3.547   0.000   5.145
  104        1.600   3.543   0.000   5.142
  105        1.598   3.558   0.000   5.156
  106        1.598   3.555   0.000   5.153
  107        1.597   3.561   0.000   5.158
  108        1.598   3.560   0.000   5.158
  109        1.599   3.546   0.000   5.145
  110        1.599   3.540   0.000   5.139
  111        1.598   3.544   0.000   5.143
  112        1.600   3.538   0.000   5.138
  113        1.598   3.555   0.000   5.153
  114        1.598   3.555   0.000   5.153
  115        1.598   3.564   0.000   5.162
  116        1.597   3.561   0.000   5.158
  117        1.598   3.547   0.000   5.145
  118        1.600   3.543   0.000   5.143
  119        1.599   3.548   0.000   5.146
  120        1.600   3.539   0.000   5.138
  121        1.598   3.556   0.000   5.154
  122        1.598   3.558   0.000   5.156
  123        1.598   3.560   0.000   5.158
  124        1.597   3.563   0.000   5.160
  125        1.599   3.551   0.000   5.149
  126        1.600   3.539   0.000   5.138
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.559   0.000   5.158
  130        1.598   3.558   0.000   5.156
  131        1.598   3.561   0.000   5.159
  132        1.597   3.559   0.000   5.156
  133        1.599   3.546   0.000   5.144
  134        1.599   3.540   0.000   5.139
  135        1.598   3.543   0.000   5.141
  136        1.599   3.541   0.000   5.141
  137        1.598   3.556   0.000   5.154
  138        1.598   3.556   0.000   5.155
  139        1.597   3.560   0.000   5.158
  140        1.597   3.560   0.000   5.157
  141        1.598   3.543   0.000   5.141
  142        1.599   3.540   0.000   5.139
  143        1.599   3.545   0.000   5.143
  144        1.599   3.540   0.000   5.139
  145        1.598   3.556   0.000   5.154
  146        1.598   3.560   0.000   5.158
  147        1.597   3.560   0.000   5.157
  148        1.597   3.561   0.000   5.158
  149        1.599   3.545   0.000   5.144
  150        1.599   3.541   0.000   5.141
  151        1.599   3.546   0.000   5.144
  152        1.599   3.540   0.000   5.139
  153        1.598   3.560   0.000   5.158
  154        1.598   3.557   0.000   5.155
  155        1.597   3.560   0.000   5.157
  156        1.597   3.559   0.000   5.157
  157        1.599   3.544   0.000   5.143
  158        1.599   3.539   0.000   5.138
  159        1.598   3.547   0.000   5.145
  160        1.600   3.539   0.000   5.138
  161        1.598   3.558   0.000   5.156
  162        1.598   3.556   0.000   5.154
  163        1.597   3.563   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.598   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.550   0.000   5.149
  168        1.599   3.540   0.000   5.140
  169        1.598   3.555   0.000   5.153
  170        1.598   3.559   0.000   5.157
  171        1.597   3.559   0.000   5.156
  172        1.598   3.565   0.000   5.162
  173        1.599   3.547   0.000   5.146
  174        1.600   3.538   0.000   5.138
  175        1.599   3.546   0.000   5.145
  176        1.600   3.543   0.000   5.142
  177        1.598   3.558   0.000   5.156
  178        1.598   3.555   0.000   5.153
  179        1.597   3.561   0.000   5.158
  180        1.598   3.560   0.000   5.158
  181        0.659   1.019   0.000   1.678
  182        0.658   1.017   0.000   1.676
  183        0.659   1.019   0.000   1.678
  184        0.659   1.023   0.000   1.682
  185        0.660   1.026   0.000   1.686
  186        0.658   1.016   0.000   1.674
  187        0.659   1.020   0.000   1.679
  188        0.658   1.017   0.000   1.675
  189        0.658   1.017   0.000   1.675
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.677
  192        0.659   1.020   0.000   1.679
  193        0.658   1.016   0.000   1.674
  194        0.659   1.019   0.000   1.678
  195        0.658   1.018   0.000   1.676
  196        0.660   1.025   0.000   1.686
  197        0.659   1.023   0.000   1.682
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.677
  200        0.658   1.018   0.000   1.676
  201        0.659   1.019   0.000   1.678
  202        0.659   1.023   0.000   1.682
  203        0.660   1.026   0.000   1.686
  204        0.658   1.016   0.000   1.674
  205        0.659   1.020   0.000   1.679
  206        0.658   1.017   0.000   1.675
  207        0.658   1.017   0.000   1.675
  208        0.659   1.019   0.000   1.677
  209        0.658   1.018   0.000   1.677
  210        0.659   1.020   0.000   1.679
  211        0.658   1.016   0.000   1.674
  212        0.659   1.019   0.000   1.678
  213        0.658   1.018   0.000   1.676
  214        0.660   1.026   0.000   1.686
  215        0.659   1.023   0.000   1.682
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.941 576.516 216.5771065.034



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.070   3.228   3.318
    2        0.020   0.069   3.234   3.324
    3        0.020   0.069   3.226   3.315
    4        0.020   0.069   3.232   3.321
    5        0.020   0.070   3.228   3.317
    6        0.020   0.069   3.235   3.324
    7        0.020   0.069   3.233   3.323
    8        0.020   0.069   3.235   3.324
    9        0.020   0.069   3.232   3.321
   10        0.020   0.069   3.234   3.323
   11        0.020   0.069   3.234   3.324
   12        0.020   0.069   3.232   3.321
   13        0.020   0.069   3.231   3.321
   14        0.020   0.070   3.228   3.318
   15        0.020   0.069   3.236   3.325
   16        0.020   0.070   3.226   3.316
   17        0.020   0.069   3.235   3.325
   18        0.020   0.069   3.226   3.316
   19        0.020   0.070   3.228   3.318
   20        0.020   0.069   3.235   3.324
   21        0.020   0.069   3.225   3.315
   22        0.020   0.069   3.231   3.321
   23        0.020   0.070   3.228   3.317
   24        0.020   0.069   3.235   3.324
   25        0.020   0.069   3.233   3.322
   26        0.020   0.069   3.235   3.324
   27        0.020   0.069   3.232   3.321
   28        0.020   0.069   3.234   3.323
   29        0.020   0.069   3.234   3.324
   30        0.020   0.069   3.232   3.321
   31        0.020   0.069   3.231   3.321
   32        0.020   0.070   3.228   3.318
   33        0.020   0.069   3.236   3.326
   34        0.020   0.070   3.227   3.317
   35        0.020   0.069   3.235   3.325
   36        0.020   0.069   3.226   3.316
   37        0.006   0.130   0.000   0.137
   38        0.006   0.117   0.000   0.123
   39        0.006   0.129   0.000   0.136
   40        0.006   0.114   0.000   0.120
   41        0.009   0.038   0.000   0.047
   42        0.009   0.040   0.000   0.049
   43        0.012   0.129   0.000   0.141
   44        0.012   0.131   0.000   0.143
   45        0.006   0.130   0.000   0.137
   46        0.006   0.116   0.000   0.122
   47        0.006   0.130   0.000   0.136
   48        0.006   0.115   0.000   0.122
   49        0.009   0.040   0.000   0.048
   50        0.009   0.041   0.000   0.049
   51        0.012   0.130   0.000   0.142
   52        0.012   0.130   0.000   0.142
   53        0.006   0.131   0.000   0.137
   54        0.006   0.115   0.000   0.121
   55        0.006   0.130   0.000   0.136
   56        0.006   0.115   0.000   0.121
   57        0.009   0.040   0.000   0.048
   58        0.009   0.040   0.000   0.049
   59        0.012   0.130   0.000   0.142
   60        0.012   0.131   0.000   0.142
   61        0.006   0.130   0.000   0.136
   62        0.006   0.116   0.000   0.122
   63        0.006   0.130   0.000   0.136
   64        0.006   0.116   0.000   0.122
   65        0.009   0.038   0.000   0.047
   66        0.009   0.039   0.000   0.047
   67        0.012   0.130   0.000   0.142
   68        0.012   0.130   0.000   0.142
   69        0.006   0.130   0.000   0.136
   70        0.006   0.117   0.000   0.123
   71        0.006   0.130   0.000   0.136
   72        0.006   0.116   0.000   0.122
   73        0.009   0.039   0.000   0.047
   74        0.009   0.040   0.000   0.049
   75        0.012   0.130   0.000   0.142
   76        0.012   0.130   0.000   0.142
   77        0.006   0.130   0.000   0.136
   78        0.006   0.116   0.000   0.123
   79        0.006   0.130   0.000   0.136
   80        0.006   0.117   0.000   0.123
   81        0.009   0.040   0.000   0.049
   82        0.009   0.039   0.000   0.047
   83        0.012   0.130   0.000   0.142
   84        0.012   0.130   0.000   0.142
   85        0.006   0.130   0.000   0.136
   86        0.006   0.116   0.000   0.122
   87        0.006   0.130   0.000   0.137
   88        0.006   0.115   0.000   0.121
   89        0.009   0.040   0.000   0.049
   90        0.009   0.039   0.000   0.048
   91        0.012   0.130   0.000   0.142
   92        0.012   0.130   0.000   0.142
   93        0.006   0.129   0.000   0.136
   94        0.006   0.114   0.000   0.120
   95        0.006   0.131   0.000   0.137
   96        0.006   0.117   0.000   0.123
   97        0.009   0.040   0.000   0.049
   98        0.009   0.040   0.000   0.048
   99        0.012   0.131   0.000   0.142
  100        0.012   0.129   0.000   0.141
  101        0.006   0.130   0.000   0.136
  102        0.006   0.114   0.000   0.120
  103        0.006   0.130   0.000   0.137
  104        0.006   0.116   0.000   0.122
  105        0.009   0.041   0.000   0.049
  106        0.009   0.038   0.000   0.047
  107        0.012   0.131   0.000   0.143
  108        0.012   0.130   0.000   0.142
  109        0.006   0.130   0.000   0.137
  110        0.006   0.117   0.000   0.123
  111        0.006   0.129   0.000   0.136
  112        0.006   0.114   0.000   0.120
  113        0.009   0.038   0.000   0.047
  114        0.009   0.040   0.000   0.049
  115        0.012   0.129   0.000   0.141
  116        0.012   0.131   0.000   0.143
  117        0.006   0.131   0.000   0.137
  118        0.006   0.116   0.000   0.122
  119        0.006   0.130   0.000   0.136
  120        0.006   0.116   0.000   0.122
  121        0.009   0.040   0.000   0.048
  122        0.009   0.041   0.000   0.049
  123        0.012   0.130   0.000   0.142
  124        0.012   0.130   0.000   0.142
  125        0.006   0.131   0.000   0.137
  126        0.006   0.115   0.000   0.121
  127        0.006   0.130   0.000   0.136
  128        0.006   0.115   0.000   0.121
  129        0.009   0.040   0.000   0.048
  130        0.009   0.041   0.000   0.049
  131        0.012   0.131   0.000   0.142
  132        0.012   0.131   0.000   0.142
  133        0.006   0.130   0.000   0.136
  134        0.006   0.116   0.000   0.122
  135        0.006   0.130   0.000   0.136
  136        0.006   0.116   0.000   0.123
  137        0.009   0.038   0.000   0.047
  138        0.009   0.039   0.000   0.047
  139        0.012   0.130   0.000   0.142
  140        0.012   0.130   0.000   0.142
  141        0.006   0.130   0.000   0.136
  142        0.006   0.117   0.000   0.123
  143        0.006   0.130   0.000   0.136
  144        0.006   0.116   0.000   0.122
  145        0.009   0.039   0.000   0.047
  146        0.009   0.040   0.000   0.049
  147        0.012   0.130   0.000   0.142
  148        0.012   0.130   0.000   0.142
  149        0.006   0.130   0.000   0.136
  150        0.006   0.116   0.000   0.123
  151        0.006   0.130   0.000   0.136
  152        0.006   0.117   0.000   0.123
  153        0.009   0.040   0.000   0.049
  154        0.009   0.039   0.000   0.047
  155        0.012   0.130   0.000   0.142
  156        0.012   0.130   0.000   0.142
  157        0.006   0.130   0.000   0.136
  158        0.006   0.116   0.000   0.122
  159        0.006   0.130   0.000   0.137
  160        0.006   0.115   0.000   0.121
  161        0.009   0.040   0.000   0.049
  162        0.009   0.040   0.000   0.048
  163        0.012   0.130   0.000   0.142
  164        0.012   0.130   0.000   0.142
  165        0.006   0.129   0.000   0.136
  166        0.006   0.114   0.000   0.120
  167        0.006   0.131   0.000   0.137
  168        0.006   0.117   0.000   0.123
  169        0.009   0.040   0.000   0.049
  170        0.009   0.040   0.000   0.048
  171        0.012   0.131   0.000   0.142
  172        0.012   0.129   0.000   0.141
  173        0.006   0.130   0.000   0.136
  174        0.006   0.114   0.000   0.120
  175        0.006   0.130   0.000   0.137
  176        0.006   0.116   0.000   0.122
  177        0.009   0.041   0.000   0.049
  178        0.009   0.038   0.000   0.047
  179        0.012   0.131   0.000   0.143
  180        0.012   0.130   0.000   0.142
  181        0.011   0.025   0.000   0.035
  182        0.011   0.025   0.000   0.035
  183        0.011   0.025   0.000   0.035
  184        0.011   0.025   0.000   0.036
  185        0.011   0.025   0.000   0.036
  186        0.011   0.025   0.000   0.035
  187        0.011   0.025   0.000   0.035
  188        0.011   0.025   0.000   0.035
  189        0.011   0.025   0.000   0.035
  190        0.011   0.025   0.000   0.035
  191        0.011   0.025   0.000   0.035
  192        0.011   0.025   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.025   0.000   0.035
  195        0.011   0.025   0.000   0.035
  196        0.011   0.025   0.000   0.036
  197        0.011   0.025   0.000   0.036
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.011   0.025   0.000   0.035
  201        0.011   0.025   0.000   0.035
  202        0.011   0.025   0.000   0.036
  203        0.011   0.025   0.000   0.036
  204        0.011   0.025   0.000   0.035
  205        0.011   0.025   0.000   0.035
  206        0.011   0.025   0.000   0.035
  207        0.011   0.025   0.000   0.035
  208        0.011   0.025   0.000   0.035
  209        0.011   0.025   0.000   0.035
  210        0.011   0.025   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.025   0.000   0.035
  213        0.011   0.025   0.000   0.035
  214        0.011   0.025   0.000   0.036
  215        0.011   0.025   0.000   0.036
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.296  18.339 116.328 136.963

    CHARGE:  cpu time      0.1195: real time      0.1198
    FORLOC:  cpu time      0.0266: real time      0.0266
    FORNL :  cpu time      1.0165: real time      1.0173
    STRESS:  cpu time      7.3475: real time      7.3541
    FORCOR:  cpu time      1.1332: real time      1.1351
    FORHAR:  cpu time      0.0318: real time      0.0322
    MIXING:  cpu time      0.0145: real time      0.0153
    OFIELD:  cpu time      0.0011: real time      0.0011

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3258.63134  3258.63134  3258.63134
  Ewald  -23265.38623-17306.98129-19525.53817     0.23432     0.11277  1188.72357
  Hartree  8164.54446 10842.16625 10080.17886     0.00934     0.06518   585.75007
  E(xc)   -6626.49822 -6634.03938 -6630.56675    -0.00087    -0.00013     3.73730
  Local   -3907.76785-12419.95894 -9490.83161    -0.21434    -0.18181 -1832.29581
  n-local -2852.35964 -2777.07994 -2807.43592     0.02320     0.00335    -4.73372
  augment  2453.14336  2409.40562  2425.42308    -0.00344     0.00141     0.63998
  Kinetic 22772.92653 22624.86771 22693.26088    -0.00473    -0.00493    59.07103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.76623    -2.98863     3.12171     0.04347    -0.00415     0.89242
  in kB      -1.65141    -1.78418     1.86363     0.02595    -0.00248     0.53277
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2683.77
      direct lattice vectors                 reciprocal lattice vectors
    11.426076358 -0.000028046  0.394097361     0.087614049  0.000000224 -0.002752659
    -0.000041723 16.082062283 -0.000022003     0.000000150  0.062181080  0.000000082
     0.459362225 -0.000020301 14.620981856    -0.002361570  0.000000088  0.068469055

  length of vectors
    11.432870754 16.082062284 14.628196201     0.087657280  0.062181080  0.068509770


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E+02 0.232E+02 0.161E+02   0.285E+02 -.226E+02 -.157E+02   0.214E+01 -.531E+00 -.392E+00   0.212E-02 0.377E-02 0.350E-02
   -.306E+02 -.223E+02 0.176E+02   0.286E+02 0.217E+02 -.173E+02   0.218E+01 0.568E+00 -.456E+00   0.510E-02 -.631E-02 -.751E-03
   -.292E+02 0.227E+02 0.174E+02   0.272E+02 -.220E+02 -.170E+02   0.216E+01 -.537E+00 -.434E+00   0.502E-02 0.509E-02 -.795E-03
   -.302E+02 -.218E+02 0.168E+02   0.282E+02 0.212E+02 -.164E+02   0.217E+01 0.563E+00 -.428E+00   0.471E-02 -.752E-02 -.152E-02
   -.306E+02 0.238E+02 0.179E+02   0.286E+02 -.232E+02 -.176E+02   0.217E+01 -.562E+00 -.444E+00   0.283E-02 0.568E-02 0.258E-02
   -.288E+02 -.215E+02 0.175E+02   0.267E+02 0.208E+02 -.171E+02   0.217E+01 0.573E+00 -.466E+00   0.806E-02 -.776E-02 -.225E-02
   -.296E+02 0.236E+02 0.171E+02   0.276E+02 -.230E+02 -.168E+02   0.214E+01 -.549E+00 -.448E+00   0.430E-02 0.442E-02 -.901E-03
   -.288E+02 -.232E+02 0.170E+02   0.268E+02 0.225E+02 -.166E+02   0.213E+01 0.543E+00 -.446E+00   0.581E-02 -.587E-02 -.447E-02
   -.285E+02 0.240E+02 0.168E+02   0.264E+02 -.234E+02 -.164E+02   0.213E+01 -.566E+00 -.454E+00   0.657E-02 0.233E-02 -.156E-02
   -.297E+02 -.236E+02 0.171E+02   0.277E+02 0.230E+02 -.167E+02   0.214E+01 0.548E+00 -.446E+00   0.472E-02 -.395E-02 -.965E-03
   -.288E+02 0.233E+02 0.170E+02   0.268E+02 -.226E+02 -.166E+02   0.213E+01 -.545E+00 -.446E+00   0.584E-02 0.575E-02 -.582E-02
   -.285E+02 -.241E+02 0.168E+02   0.264E+02 0.235E+02 -.164E+02   0.213E+01 0.569E+00 -.454E+00   0.671E-02 -.264E-02 -.238E-02
   -.301E+02 0.219E+02 0.167E+02   0.281E+02 -.213E+02 -.163E+02   0.216E+01 -.560E+00 -.427E+00   0.468E-02 0.767E-02 -.203E-02
   -.306E+02 -.239E+02 0.178E+02   0.285E+02 0.233E+02 -.175E+02   0.216E+01 0.564E+00 -.443E+00   0.270E-02 -.545E-02 0.314E-02
   -.288E+02 0.216E+02 0.175E+02   0.267E+02 -.209E+02 -.171E+02   0.217E+01 -.576E+00 -.466E+00   0.831E-02 0.792E-02 -.233E-02
   -.303E+02 -.232E+02 0.162E+02   0.284E+02 0.226E+02 -.159E+02   0.214E+01 0.527E+00 -.393E+00   0.246E-02 -.406E-02 0.329E-02
   -.306E+02 0.224E+02 0.175E+02   0.285E+02 -.217E+02 -.171E+02   0.218E+01 -.569E+00 -.455E+00   0.537E-02 0.628E-02 -.514E-03
   -.292E+02 -.227E+02 0.175E+02   0.272E+02 0.220E+02 -.171E+02   0.215E+01 0.535E+00 -.435E+00   0.489E-02 -.483E-02 -.110E-02
   -.303E+02 0.232E+02 0.161E+02   0.285E+02 -.226E+02 -.157E+02   0.214E+01 -.531E+00 -.392E+00   0.203E-02 0.382E-02 0.387E-02
   -.305E+02 -.224E+02 0.176E+02   0.285E+02 0.217E+02 -.173E+02   0.218E+01 0.568E+00 -.455E+00   0.498E-02 -.642E-02 -.626E-03
   -.292E+02 0.227E+02 0.174E+02   0.272E+02 -.220E+02 -.170E+02   0.216E+01 -.535E+00 -.434E+00   0.524E-02 0.514E-02 -.932E-03
   -.301E+02 -.218E+02 0.168E+02   0.281E+02 0.212E+02 -.164E+02   0.216E+01 0.563E+00 -.428E+00   0.458E-02 -.763E-02 -.167E-02
   -.306E+02 0.238E+02 0.179E+02   0.286E+02 -.232E+02 -.176E+02   0.217E+01 -.562E+00 -.445E+00   0.269E-02 0.556E-02 0.234E-02
   -.288E+02 -.215E+02 0.176E+02   0.266E+02 0.208E+02 -.171E+02   0.217E+01 0.573E+00 -.467E+00   0.800E-02 -.775E-02 -.224E-02
   -.296E+02 0.236E+02 0.172E+02   0.276E+02 -.230E+02 -.168E+02   0.214E+01 -.549E+00 -.449E+00   0.447E-02 0.439E-02 -.997E-03
   -.287E+02 -.232E+02 0.169E+02   0.267E+02 0.226E+02 -.165E+02   0.213E+01 0.544E+00 -.445E+00   0.566E-02 -.577E-02 -.445E-02
   -.285E+02 0.241E+02 0.168E+02   0.264E+02 -.235E+02 -.163E+02   0.212E+01 -.567E+00 -.454E+00   0.651E-02 0.210E-02 -.137E-02
   -.296E+02 -.235E+02 0.172E+02   0.276E+02 0.229E+02 -.168E+02   0.214E+01 0.548E+00 -.447E+00   0.430E-02 -.406E-02 -.114E-02
   -.287E+02 0.232E+02 0.170E+02   0.266E+02 -.226E+02 -.166E+02   0.213E+01 -.544E+00 -.448E+00   0.560E-02 0.577E-02 -.585E-02
   -.284E+02 -.241E+02 0.168E+02   0.264E+02 0.234E+02 -.164E+02   0.213E+01 0.569E+00 -.454E+00   0.623E-02 -.251E-02 -.207E-02
   -.301E+02 0.219E+02 0.167E+02   0.281E+02 -.213E+02 -.163E+02   0.216E+01 -.561E+00 -.427E+00   0.455E-02 0.780E-02 -.196E-02
   -.306E+02 -.239E+02 0.178E+02   0.286E+02 0.233E+02 -.175E+02   0.217E+01 0.563E+00 -.443E+00   0.288E-02 -.537E-02 0.270E-02
   -.288E+02 0.216E+02 0.176E+02   0.267E+02 -.209E+02 -.172E+02   0.217E+01 -.575E+00 -.466E+00   0.815E-02 0.802E-02 -.227E-02
   -.303E+02 -.233E+02 0.162E+02   0.284E+02 0.226E+02 -.158E+02   0.214E+01 0.529E+00 -.393E+00   0.216E-02 -.406E-02 0.346E-02
   -.306E+02 0.224E+02 0.174E+02   0.286E+02 -.217E+02 -.171E+02   0.218E+01 -.567E+00 -.453E+00   0.489E-02 0.618E-02 -.471E-03
   -.292E+02 -.227E+02 0.175E+02   0.271E+02 0.220E+02 -.171E+02   0.216E+01 0.535E+00 -.435E+00   0.483E-02 -.508E-02 -.990E-03
   -.793E+02 0.207E+02 -.985E+02   0.105E+03 -.314E+02 0.107E+03   -.256E+02 0.106E+02 -.902E+01   0.308E-02 0.146E-02 0.238E-02
   0.868E+02 0.997E+02 0.634E+02   -.113E+03 -.104E+03 -.787E+02   0.263E+02 0.441E+01 0.153E+02   0.332E-02 -.448E-02 -.414E-02
   -.775E+02 -.191E+02 -.975E+02   0.103E+03 0.298E+02 0.106E+03   -.254E+02 -.107E+02 -.901E+01   0.207E-02 -.365E-02 0.339E-03
   0.873E+02 -.967E+02 0.634E+02   -.113E+03 0.101E+03 -.790E+02   0.262E+02 -.442E+01 0.156E+02   0.357E-02 -.103E-01 0.565E-03
   -.103E+03 0.518E+01 0.598E+02   0.116E+03 0.111E+02 -.750E+02   -.131E+02 -.164E+02 0.152E+02   -.119E-01 0.157E-01 0.651E-02
   -.104E+03 -.407E+01 0.605E+02   0.117E+03 -.123E+02 -.758E+02   -.130E+02 0.165E+02 0.153E+02   -.377E-02 -.905E-02 0.447E-02
   0.115E+03 -.572E+02 -.383E+02   -.128E+03 0.611E+02 0.624E+02   0.131E+02 -.394E+01 -.241E+02   0.715E-03 -.177E-02 0.290E-02
   0.114E+03 0.582E+02 -.378E+02   -.127E+03 -.623E+02 0.619E+02   0.129E+02 0.407E+01 -.241E+02   0.115E-01 0.488E-02 0.916E-02
   -.784E+02 0.206E+02 -.988E+02   0.104E+03 -.313E+02 0.108E+03   -.254E+02 0.107E+02 -.900E+01   0.237E-02 0.222E-02 0.305E-02
   0.885E+02 0.100E+03 0.642E+02   -.115E+03 -.104E+03 -.796E+02   0.263E+02 0.436E+01 0.154E+02   0.288E-02 -.708E-02 -.626E-02
   -.792E+02 -.194E+02 -.975E+02   0.105E+03 0.302E+02 0.106E+03   -.254E+02 -.107E+02 -.904E+01   0.337E-02 -.303E-02 -.122E-01
   0.873E+02 -.970E+02 0.632E+02   -.113E+03 0.102E+03 -.786E+02   0.262E+02 -.450E+01 0.155E+02   0.369E-02 -.244E-02 -.190E-02
   -.103E+03 0.516E+01 0.599E+02   0.116E+03 0.111E+02 -.752E+02   -.131E+02 -.164E+02 0.152E+02   -.671E-02 0.104E-01 0.395E-02
   -.104E+03 -.510E+01 0.610E+02   0.117E+03 -.112E+02 -.763E+02   -.129E+02 0.164E+02 0.153E+02   -.167E-02 -.700E-02 -.657E-03
   0.115E+03 -.569E+02 -.376E+02   -.128E+03 0.608E+02 0.617E+02   0.131E+02 -.396E+01 -.242E+02   -.158E-02 0.148E-03 0.402E-04
   0.114E+03 0.584E+02 -.387E+02   -.127E+03 -.623E+02 0.628E+02   0.130E+02 0.397E+01 -.240E+02   0.438E-02 0.719E-03 0.526E-02
   -.801E+02 0.212E+02 -.987E+02   0.106E+03 -.320E+02 0.108E+03   -.254E+02 0.107E+02 -.901E+01   0.275E-02 0.196E-02 0.536E-03
   0.871E+02 0.100E+03 0.638E+02   -.113E+03 -.105E+03 -.792E+02   0.263E+02 0.437E+01 0.154E+02   0.298E-02 -.545E-02 -.323E-02
   -.782E+02 -.191E+02 -.980E+02   0.104E+03 0.297E+02 0.107E+03   -.255E+02 -.107E+02 -.904E+01   0.232E-02 -.342E-02 -.209E-02
   0.890E+02 -.963E+02 0.636E+02   -.115E+03 0.101E+03 -.791E+02   0.262E+02 -.440E+01 0.155E+02   0.393E-02 -.173E-02 -.366E-02
   -.103E+03 0.496E+01 0.600E+02   0.116E+03 0.114E+02 -.752E+02   -.130E+02 -.164E+02 0.151E+02   -.337E-02 0.875E-02 0.180E-02
   -.104E+03 -.419E+01 0.611E+02   0.117E+03 -.122E+02 -.766E+02   -.129E+02 0.164E+02 0.154E+02   -.265E-02 -.791E-02 0.157E-02
   0.114E+03 -.569E+02 -.371E+02   -.127E+03 0.608E+02 0.613E+02   0.130E+02 -.395E+01 -.242E+02   -.345E-03 -.680E-03 0.297E-02
   0.113E+03 0.578E+02 -.386E+02   -.126E+03 -.617E+02 0.628E+02   0.129E+02 0.404E+01 -.242E+02   0.268E-02 0.314E-03 0.420E-02
   -.791E+02 0.209E+02 -.976E+02   0.105E+03 -.318E+02 0.107E+03   -.255E+02 0.108E+02 -.903E+01   0.312E-02 0.307E-02 -.167E-01
   0.870E+02 0.976E+02 0.632E+02   -.113E+03 -.102E+03 -.787E+02   0.262E+02 0.444E+01 0.154E+02   0.341E-02 0.154E-01 0.311E-02
   -.780E+02 -.207E+02 -.977E+02   0.104E+03 0.315E+02 0.107E+03   -.255E+02 -.108E+02 -.904E+01   0.105E-02 -.646E-02 0.206E-01
   0.880E+02 -.972E+02 0.637E+02   -.114E+03 0.102E+03 -.791E+02   0.262E+02 -.437E+01 0.154E+02   0.439E-02 -.219E-01 -.132E-02
   -.104E+03 0.404E+01 0.597E+02   0.117E+03 0.123E+02 -.750E+02   -.131E+02 -.164E+02 0.153E+02   -.181E-01 0.247E-01 0.763E-02
   -.104E+03 -.383E+01 0.601E+02   0.117E+03 -.125E+02 -.754E+02   -.131E+02 0.164E+02 0.154E+02   -.141E-01 -.193E-01 0.608E-02
   0.114E+03 -.575E+02 -.380E+02   -.127E+03 0.617E+02 0.622E+02   0.129E+02 -.419E+01 -.241E+02   0.133E-01 -.452E-02 0.119E-01
   0.113E+03 0.575E+02 -.380E+02   -.126E+03 -.617E+02 0.621E+02   0.129E+02 0.435E+01 -.242E+02   0.178E-01 0.886E-02 0.120E-01
   -.781E+02 0.207E+02 -.976E+02   0.104E+03 -.315E+02 0.107E+03   -.255E+02 0.108E+02 -.903E+01   0.120E-02 0.587E-02 0.203E-01
   0.879E+02 0.977E+02 0.634E+02   -.114E+03 -.102E+03 -.787E+02   0.262E+02 0.440E+01 0.153E+02   0.272E-02 -.164E-01 -.996E-02
   -.788E+02 -.203E+02 -.974E+02   0.104E+03 0.312E+02 0.106E+03   -.255E+02 -.109E+02 -.907E+01   0.640E-02 -.671E-02 -.201E-01
   0.870E+02 -.975E+02 0.632E+02   -.113E+03 0.102E+03 -.786E+02   0.262E+02 -.443E+01 0.154E+02   0.328E-02 -.197E-01 0.374E-02
   -.104E+03 0.379E+01 0.600E+02   0.117E+03 0.125E+02 -.754E+02   -.131E+02 -.164E+02 0.154E+02   -.168E-01 0.224E-01 0.706E-02
   -.104E+03 -.336E+01 0.600E+02   0.117E+03 -.130E+02 -.753E+02   -.131E+02 0.164E+02 0.153E+02   0.853E-02 0.370E-02 -.141E-02
   0.114E+03 -.570E+02 -.385E+02   -.126E+03 0.612E+02 0.627E+02   0.130E+02 -.423E+01 -.242E+02   -.116E-01 0.404E-02 -.522E-02
   0.114E+03 0.575E+02 -.381E+02   -.127E+03 -.616E+02 0.622E+02   0.129E+02 0.419E+01 -.241E+02   0.165E-01 0.637E-02 0.136E-01
   -.787E+02 0.203E+02 -.975E+02   0.104E+03 -.312E+02 0.107E+03   -.255E+02 0.109E+02 -.907E+01   0.634E-02 0.683E-02 -.212E-01
   0.879E+02 0.973E+02 0.636E+02   -.114E+03 -.102E+03 -.790E+02   0.262E+02 0.438E+01 0.154E+02   0.447E-02 0.222E-01 -.214E-02
   -.791E+02 -.209E+02 -.975E+02   0.105E+03 0.318E+02 0.107E+03   -.255E+02 -.109E+02 -.903E+01   0.382E-02 -.251E-02 -.210E-01
   0.879E+02 -.977E+02 0.633E+02   -.114E+03 0.102E+03 -.787E+02   0.262E+02 -.441E+01 0.154E+02   0.297E-02 0.170E-01 -.107E-01
   -.104E+03 0.333E+01 0.600E+02   0.117E+03 0.131E+02 -.752E+02   -.131E+02 -.164E+02 0.152E+02   0.923E-02 -.494E-02 -.187E-02
   -.104E+03 -.400E+01 0.597E+02   0.117E+03 -.123E+02 -.750E+02   -.131E+02 0.164E+02 0.153E+02   -.176E-01 -.248E-01 0.699E-02
   0.113E+03 -.575E+02 -.380E+02   -.126E+03 0.617E+02 0.621E+02   0.129E+02 -.434E+01 -.242E+02   0.180E-01 -.950E-02 0.117E-01
   0.113E+03 0.570E+02 -.385E+02   -.126E+03 -.612E+02 0.627E+02   0.130E+02 0.423E+01 -.242E+02   -.118E-01 -.458E-02 -.580E-02
   -.781E+02 0.190E+02 -.980E+02   0.104E+03 -.297E+02 0.107E+03   -.255E+02 0.107E+02 -.905E+01   0.226E-02 0.335E-02 -.320E-02
   0.873E+02 0.970E+02 0.632E+02   -.113E+03 -.102E+03 -.787E+02   0.262E+02 0.448E+01 0.155E+02   0.371E-02 0.394E-02 -.213E-02
   -.785E+02 -.206E+02 -.989E+02   0.104E+03 0.313E+02 0.108E+03   -.254E+02 -.107E+02 -.901E+01   0.249E-02 -.170E-02 -.565E-03
   0.870E+02 -.100E+03 0.638E+02   -.113E+03 0.104E+03 -.792E+02   0.263E+02 -.437E+01 0.154E+02   0.299E-02 0.548E-02 -.312E-02
   -.104E+03 0.405E+01 0.611E+02   0.117E+03 0.123E+02 -.765E+02   -.129E+02 -.164E+02 0.154E+02   -.306E-02 0.827E-02 0.205E-02
   -.104E+03 -.517E+01 0.599E+02   0.117E+03 -.111E+02 -.752E+02   -.131E+02 0.164E+02 0.152E+02   -.645E-02 -.106E-01 0.378E-02
   0.114E+03 -.583E+02 -.387E+02   -.127E+03 0.622E+02 0.628E+02   0.130E+02 -.397E+01 -.240E+02   0.513E-02 -.136E-02 0.545E-02
   0.114E+03 0.568E+02 -.372E+02   -.127E+03 -.607E+02 0.614E+02   0.130E+02 0.395E+01 -.242E+02   -.377E-03 0.863E-03 0.316E-02
   -.775E+02 0.191E+02 -.973E+02   0.103E+03 -.299E+02 0.106E+03   -.254E+02 0.107E+02 -.901E+01   0.215E-02 0.384E-02 0.155E-03
   0.890E+02 0.962E+02 0.636E+02   -.115E+03 -.101E+03 -.791E+02   0.262E+02 0.440E+01 0.155E+02   0.421E-02 0.176E-02 -.342E-02
   -.801E+02 -.213E+02 -.986E+02   0.106E+03 0.320E+02 0.108E+03   -.254E+02 -.107E+02 -.900E+01   0.273E-02 -.200E-02 0.711E-03
   0.869E+02 -.999E+02 0.635E+02   -.113E+03 0.104E+03 -.789E+02   0.263E+02 -.440E+01 0.153E+02   0.315E-02 0.456E-02 -.425E-02
   -.104E+03 0.411E+01 0.606E+02   0.117E+03 0.122E+02 -.759E+02   -.130E+02 -.165E+02 0.154E+02   -.170E-02 0.693E-02 0.366E-02
   -.103E+03 -.476E+01 0.600E+02   0.116E+03 -.116E+02 -.752E+02   -.130E+02 0.164E+02 0.151E+02   -.392E-02 -.920E-02 0.206E-02
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   0.764E+01 0.192E+02 -.997E+00   -.712E+01 -.182E+02 0.201E+01   -.532E+00 -.978E+00 -.954E+00   -.411E-03 0.295E-02 -.860E-03
   0.840E+01 -.198E+02 -.562E+00   -.780E+01 0.189E+02 0.168E+01   -.600E+00 0.985E+00 -.109E+01   -.761E-03 -.203E-03 0.149E-02
   0.811E+01 0.190E+02 -.161E+01   -.758E+01 -.181E+02 0.256E+01   -.598E+00 -.946E+00 -.975E+00   -.327E-03 0.139E-03 0.120E-02
   0.821E+01 -.198E+02 -.505E+00   -.762E+01 0.189E+02 0.155E+01   -.571E+00 0.962E+00 -.106E+01   0.791E-03 -.105E-02 0.103E-02
   0.838E+01 0.193E+02 -.185E+01   -.784E+01 -.184E+02 0.275E+01   -.620E+00 -.995E+00 -.913E+00   0.119E-02 0.166E-02 0.106E-03
   0.839E+01 -.202E+02 -.669E+00   -.779E+01 0.192E+02 0.170E+01   -.595E+00 0.960E+00 -.995E+00   -.841E-04 -.770E-03 -.669E-03
   0.835E+01 0.189E+02 -.175E+01   -.780E+01 -.180E+02 0.271E+01   -.625E+00 -.952E+00 -.932E+00   -.669E-03 0.607E-03 0.220E-02
 -----------------------------------------------------------------------------------------------
   -.828E+02 0.227E-01 0.136E+03   -.236E-11 -.173E-11 0.140E-11   0.825E+02 -.207E-01 -.140E+03   0.361E+00 0.476E-03 0.799E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57894      3.58095      2.20812         0.154202      0.134561     -0.003548
      4.51641      1.78456      4.74001         0.048461     -0.105644     -0.086174
      1.73633      3.57641      7.08257        -0.008989      0.203458     -0.036198
      4.66703      1.78362      9.61110         0.083717     -0.099833     -0.002426
      1.88981      3.58054     11.95814         0.021854      0.125905     -0.131063
      4.82693      1.78708     14.48580        -0.084095     -0.155129      0.001383
      1.58649      8.93767      2.20555         0.034825      0.144137     -0.044653
      4.52030      7.14572      4.74281         0.012761     -0.167908     -0.039337
      1.74251      8.93781      7.07809        -0.050159      0.100821      0.024178
      4.67242      7.14434      9.61468         0.046976     -0.142358     -0.045244
      1.89336      8.93652     11.95448         0.012900      0.162082     -0.036876
      4.82905      7.14406     14.48727        -0.059805     -0.097899      0.022034
      1.58086     14.29840      2.20204         0.084118      0.104675      0.004592
      4.51651     12.50111      4.74592         0.021184     -0.116656     -0.119087
      1.74088     14.29520      7.07691        -0.090500      0.147414     -0.000951
      4.66526     12.50126      9.61732         0.151099     -0.147231     -0.010730
      1.88971     14.29765     11.95189         0.046641      0.102942     -0.082219
      4.82221     12.50547     14.49166        -0.004125     -0.203637     -0.044519
      7.29208      3.58087      2.40514         0.148630      0.134633     -0.002262
     10.22949      1.78447      4.93700         0.046613     -0.101156     -0.084558
      7.44939      3.57631      7.27979        -0.009829      0.206697     -0.040583
     10.38015      1.78372      9.80802         0.081409     -0.104035      0.000872
      7.60295      3.58055     12.15514         0.018565      0.126253     -0.130395
     10.54021      1.78715     14.68289        -0.092968     -0.157377      0.000582
      7.29968      8.93752      2.40252         0.029385      0.149577     -0.043302
     10.23358      7.14569      4.93957         0.005262     -0.166871     -0.031055
      7.45571      8.93792      7.27488        -0.057243      0.096157      0.032339
     10.38589      7.14460      9.81175         0.034064     -0.150921     -0.045085
      7.60675      8.93631     12.15155         0.000008      0.169621     -0.038874
     10.54224      7.14411     14.68410        -0.064047     -0.099332      0.027415
      7.29407     14.29837      2.39921         0.077754      0.102185      0.000841
     10.22952     12.50109      4.94306         0.022855     -0.118259     -0.121970
      7.45389     14.29511      7.27411        -0.090516      0.150065     -0.005369
     10.37836     12.50103      9.81417         0.148483     -0.138520     -0.004966
      7.60262     14.29764     12.14892         0.051052      0.102938     -0.081849
     10.53542     12.50544     14.68864        -0.009783     -0.204616     -0.042609
      1.45959      3.72677      3.98024         0.063700     -0.057670      0.022135
      1.57467      1.84597      1.82224         0.045859     -0.076180      0.013089
      4.23318      1.64090      1.63884         0.020060      0.018111     -0.026356
      4.51560      3.52183      4.34913         0.063582      0.009095      0.052272
     11.41316      0.54242      4.55186        -0.060004     -0.106042      0.024004
      2.76809      4.81671      1.81819        -0.047649      0.080749      0.015213
      0.13368      4.21454      1.37004        -0.086852     -0.031217      0.102586
      3.06378      1.14586      3.90722        -0.040499      0.062472      0.016766
      1.60848      3.72273      8.85276         0.065932     -0.058235      0.051718
      1.73145      1.84542      6.69495        -0.034869     -0.100585     -0.031606
      4.38374      1.63803      6.51058         0.100599      0.045718      0.000593
      4.66622      3.52146      9.22630         0.043371      0.009510      0.044416
     11.56397      0.54120      9.42610        -0.055101     -0.073231      0.006798
      2.91686      4.81555      6.69464         0.016840      0.086410     -0.017132
      0.28339      4.21430      6.24790        -0.029126     -0.059903      0.014361
      3.21783      1.14880      8.77577        -0.064481      0.055056      0.081376
      1.76097      3.72803     13.72534         0.174180     -0.096074      0.048297
      1.88149      1.84702     11.56683         0.076971     -0.098230      0.021651
      4.54240      1.63920     11.38485        -0.004453      0.016010      0.004864
      4.82609      3.52214     14.10002        -0.057520     -0.002048     -0.004887
     11.71668      0.54113     14.30295        -0.017523     -0.009237     -0.041879
      3.07340      4.81700     11.56628        -0.007709      0.059249     -0.009032
      0.43662      4.21579     11.12290        -0.027888     -0.049808      0.024285
      3.36944      1.14764     13.65319         0.010444      0.093716      0.027913
      1.46136      9.08241      3.97969         0.058165     -0.051607     -0.022611
      1.58429      7.20214      1.81903         0.041526     -0.049764      0.022758
      4.24335      7.00109      1.64302        -0.008000      0.029042     -0.041105
      4.51969      8.88042      4.35485        -0.011953      0.036253      0.000024
     11.41728      5.90501      4.55530        -0.034940     -0.035199      0.009602
      2.77022     10.17900      1.82127        -0.045843      0.033571      0.017348
      0.13615      9.58289      1.37226        -0.024340     -0.053494      0.035613
      3.06979      6.49742      3.90907        -0.012616      0.074518      0.020353
      1.61633      9.08088      8.85484        -0.005384     -0.028531     -0.041907
      1.73769      7.20194      6.69380         0.015118     -0.036475      0.006282
      4.39282      7.00027      6.51701         0.034874      0.034494     -0.024710
      4.67042      8.88022      9.22809         0.044061      0.044844      0.023583
     11.56976      5.90293      9.42755        -0.050264     -0.031602      0.019662
      2.92322     10.17896      6.69789        -0.010585     -0.025479     -0.036455
      0.29031      9.58319      6.24502         0.003279     -0.069083      0.045300
      3.22238      6.49932      8.78115        -0.024885      0.052556      0.044251
      1.76621      9.08176     13.72872         0.030136     -0.034031     -0.020877
      1.89254      7.20171     11.56699        -0.005027     -0.041006      0.001639
      4.54750      6.99990     11.38899         0.056363      0.049608     -0.025124
      4.82352      8.87982     14.10241         0.027344      0.042489      0.012344
     11.72273      5.90300     14.30439        -0.007826      0.025559     -0.042772
      3.07728     10.17703     11.57000        -0.035574      0.034980      0.010376
      0.44288      9.58458     11.12084        -0.013057     -0.072619      0.021279
      3.37650      6.49868     13.65428         0.006242      0.068856      0.040629
      1.45637     14.44286      3.97584        -0.014691     -0.011579      0.009883
      1.58054     12.56096      1.81749         0.035388     -0.017412      0.037651
      4.23540     12.35887      1.64055         0.068688      0.057929      0.055419
      4.50802     14.23506      4.35517         0.079675      0.092735      0.019946
     11.41329     11.26481      4.55143        -0.008058     -0.053771     -0.010553
      2.76453     15.54080      1.81983        -0.051042      0.076787      0.008588
      0.13182     14.93346      1.36706        -0.069149     -0.052914      0.077309
      3.06341     11.86601      3.91056        -0.025869      0.049357      0.027501
      1.60641     14.44140      8.85125         0.021371     -0.019191     -0.034073
      1.73964     12.55967      6.69069        -0.048832      0.009344      0.003717
      4.38794     12.35392      6.51368         0.170126      0.094202      0.040862
      4.66128     14.23537      9.23194         0.033364      0.090927      0.003780
     11.56701     11.26537      9.42419        -0.040166     -0.082367      0.012664
      2.91778     15.54108      6.69650        -0.022974      0.007184     -0.038317
      0.28271     14.93454      6.24448         0.019048     -0.094041      0.025671
      3.22011     11.86737      8.77943        -0.093488      0.029894      0.095400
      1.75693     14.44417     13.72284         0.099533     -0.044002     -0.006181
      1.88892     12.56008     11.56097         0.064580     -0.001166      0.050634
      4.54595     12.35501     11.38869         0.063582      0.058377      0.038215
      4.81764     14.23668     14.10443        -0.033764      0.098295     -0.033069
     11.71623     11.26642     14.30011         0.013371     -0.089466     -0.012706
      3.07354     15.53986     11.56650        -0.063738      0.097028      0.025073
      0.43698     14.93663     11.11920        -0.037789     -0.063661      0.025356
      3.36916     11.86738     13.65681        -0.024149      0.062360      0.012783
      7.17271      3.72670      4.17733         0.060401     -0.057006      0.022136
      7.28776      1.84592      2.01935         0.042891     -0.074992      0.011583
      9.94620      1.64082      1.83597         0.021591      0.019064     -0.028958
     10.22875      3.52195      4.54615         0.060567      0.003093      0.051214
      5.70006      0.54244      4.35485        -0.060334     -0.102938      0.023228
      8.48110      4.81660      2.01527        -0.046187      0.083653      0.013949
      5.84661      4.21451      1.56714        -0.084162     -0.031658      0.098446
      8.77680      1.14578      4.10417        -0.039079      0.063277      0.021284
      7.32150      3.72274      9.04960         0.066182     -0.058787      0.059728
      7.44450      1.84564      6.89208        -0.034492     -0.107946     -0.032775
     10.09685      1.63797      6.70767         0.098404      0.045114     -0.001094
     10.37938      3.52130      9.42341         0.040796      0.015515      0.042049
      5.85105      0.54109      9.22899        -0.058806     -0.070943      0.007696
      8.62985      4.81520      6.89166         0.019838      0.097576     -0.015640
      5.99653      4.21426      6.44515        -0.032175     -0.059095      0.008489
      8.93090      1.14873      8.97283        -0.065075      0.055666      0.080153
      7.47409      3.72799     13.92229         0.172042     -0.094978      0.050256
      7.59431      1.84718     11.76381         0.081369     -0.103882      0.021976
     10.25551      1.63927     11.58184        -0.009782      0.014161      0.006213
     10.53916      3.52212     14.29719        -0.058524     -0.001137     -0.005282
      6.00374      0.54113     14.10591        -0.019827     -0.007048     -0.042113
      8.78646      4.81697     11.76338        -0.006915      0.060087     -0.010837
      6.14959      4.21586     11.31999        -0.025840     -0.050797      0.026005
      9.08229      1.14765     13.85031         0.015041      0.095399      0.025456
      7.17434      9.08240      4.17660         0.058020     -0.051447     -0.021126
      7.29726      7.20230      2.01618         0.041208     -0.057210      0.020458
      9.95647      7.00111      1.84021        -0.011962      0.027864     -0.046369
     10.23279      8.88036      4.55194        -0.011917      0.038483     -0.000665
      5.70439      5.90506      4.35824        -0.039697     -0.035411      0.012450
      8.48314     10.17896      2.01837        -0.042814      0.029852      0.014754
      5.84911      9.58289      1.56942        -0.022919     -0.054003      0.030877
      8.78278      6.49737      4.10618        -0.011861      0.074796      0.015850
      7.32955      9.08080      9.05196        -0.010336     -0.025183     -0.045406
      7.45056      7.20211      6.89079         0.020751     -0.042260      0.006835
     10.10611      7.00035      6.71418         0.027916      0.031590     -0.028988
     10.38363      8.88018      9.42525         0.037855      0.046665      0.020849
      5.85684      5.90288      9.23039        -0.053812     -0.030702      0.021870
      8.63617     10.17896      6.89508        -0.005847     -0.027147     -0.041759
      6.00326      9.58318      6.44202         0.005409     -0.069267      0.046079
      8.93533      6.49926      8.97832        -0.019361      0.054546      0.041247
      7.47925      9.08174     13.92569         0.028431     -0.033345     -0.018770
      7.60571      7.20195     11.76412        -0.008270     -0.048826     -0.001922
     10.26058      6.99982     11.58613         0.055191      0.050056     -0.027258
     10.53673      8.87994     14.29950         0.023644      0.039794      0.010771
      6.00971      5.90307     14.10730        -0.008375      0.025720     -0.042082
      8.79015     10.17689     11.76714        -0.030400      0.037433      0.007340
      6.15575      9.58464     11.31804        -0.007305     -0.074131      0.017905
      9.08940      6.49859     13.85131         0.009227      0.070357      0.040744
      7.16929     14.44285      4.17303        -0.009802     -0.013346      0.006076
      7.29357     12.56089      2.01450         0.041171     -0.018511      0.040983
      9.94846     12.35883      1.83775         0.069189      0.057490      0.051002
     10.22104     14.23493      4.55218         0.081273      0.096062      0.020654
      5.70026     11.26478      4.35433        -0.008193     -0.052157     -0.010921
      8.47760     15.54081      2.01691        -0.050738      0.076049      0.008103
      5.84469     14.93347      1.56416        -0.063964     -0.054817      0.074936
      8.77652     11.86603      4.10765        -0.027374      0.047936      0.028452
      7.31938     14.44143      9.04829         0.021283     -0.020082     -0.032565
      7.45285     12.55954      6.88786        -0.054423      0.013190      0.000561
     10.10088     12.35386      6.71066         0.174174      0.095002      0.041981
     10.37423     14.23563      9.42888         0.037828      0.082747      0.006649
      5.85377     11.26569      9.22712        -0.036960     -0.088613      0.013828
      8.63088     15.54109      6.89352        -0.025673      0.004946     -0.037990
      5.99570     14.93456      6.44145         0.021502     -0.095094      0.029473
      8.93296     11.86729      8.97627        -0.088106      0.031004      0.099665
      7.47008     14.44414     13.91979         0.097701     -0.043450     -0.003780
      7.60200     12.56015     11.75804         0.062288     -0.003617      0.048810
     10.25904     12.35503     11.58605         0.062169      0.056625      0.028002
     10.53069     14.23668     14.30148        -0.033497      0.098067     -0.031801
      6.00313     11.26656     14.10298         0.013242     -0.094449     -0.010841
      8.78662     15.53966     11.76355        -0.063905      0.103726      0.026372
      6.15011     14.93662     11.31621        -0.041532     -0.062811      0.023490
      9.08216     11.86735     13.85384        -0.021731      0.062452      0.012255
     11.54075      4.36450      5.04672        -0.092444      0.063432     -0.007718
      2.88793      0.99990      2.31225        -0.013907     -0.063313     -0.045880
     11.69191      4.36311      9.92245        -0.076291      0.077387     -0.057116
      3.04115      0.99834      7.18304        -0.011130     -0.053275     -0.001873
     11.84717      4.36532     14.79367        -0.089346      0.082914     -0.032649
      3.19517      1.00069     12.05764        -0.006912     -0.091706     -0.009920
     11.54361      9.72574      5.04322        -0.024256      0.050569      0.031531
      2.89674      6.35722      2.31286        -0.002467     -0.077695     -0.035443
     11.69608      9.72502      9.91877        -0.003925      0.073394     -0.033012
      3.04857      6.35481      7.18609        -0.033072     -0.029859     -0.007381
     11.84791      9.72708     14.79202        -0.035276      0.032006     -0.007260
      3.20370      6.35621     12.05814        -0.029275     -0.048355      0.036625
     11.53484     15.08139      5.04282        -0.002733      0.087937     -0.009105
      2.89271     11.71874      2.31607        -0.076523     -0.076310     -0.052947
     11.68697     15.08214      9.91844        -0.004276      0.066354     -0.044877
      3.04789     11.71656      7.18793        -0.092768     -0.078508     -0.040942
     11.84040     15.08396     14.78934        -0.011371      0.045828     -0.000435
      3.20113     11.71751     12.06143        -0.098899     -0.066189     -0.006032
      5.82766      4.36446      4.84978        -0.090043      0.065436     -0.008065
      8.60091      0.99990      2.50930        -0.012055     -0.065189     -0.047471
      5.97894      4.36300      9.72550        -0.080367      0.081977     -0.061764
      8.75409      0.99832      7.38007        -0.007616     -0.052520     -0.000762
      6.13412      4.36538     14.59649        -0.088628      0.080085     -0.028246
      8.90810      1.00070     12.25463        -0.004702     -0.092575     -0.008484
      5.83053      9.72576      4.84614        -0.024150      0.049491      0.030278
      8.60962      6.35714      2.50976         0.003381     -0.075101     -0.029498
      5.98306      9.72523      9.72167        -0.005982      0.066246     -0.030614
      8.76157      6.35473      7.38305        -0.030191     -0.028214     -0.005217
      6.13481      9.72706     14.59493        -0.036950      0.033958     -0.005794
      8.91660      6.35617     12.25508        -0.023511     -0.049476      0.040681
      5.82186     15.08147      4.84573        -0.006414      0.087501     -0.006554
      8.60591     11.71837      2.51323        -0.082297     -0.063687     -0.056514
      5.97373     15.08203      9.72136         0.002608      0.071021     -0.043002
      8.76095     11.71643      7.38474        -0.092497     -0.075279     -0.033372
      6.12739     15.08394     14.59214        -0.009537      0.045759      0.007313
      8.91401     11.71733     12.25833        -0.093252     -0.059122      0.000467
 -----------------------------------------------------------------------------------
    total drift:                                0.004093      0.002534     -4.498513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.01316519 eV

  energy  without entropy=    -2068.01316519  energy(sigma->0) =    -2068.01316519

 d Force = 0.1318085E-01[-0.978E-03, 0.273E-01]  d Energy = 0.1017672E-01 0.300E-02
 d Force =-0.2592806E+02[-0.261E+02,-0.258E+02]  d Ewald  =-0.2185084E+02-0.408E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8776: real time      3.0095


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0515: real time      0.1551
    FEWALD:  cpu time      0.0119: real time      0.0120
    GENKIN:  cpu time      0.0051: real time      0.0051

 real space projection operators:
  total allocation   :      23627.50 KBytes
  max/ min on nodes  :       5906.97       5906.69

    ORTHCH:  cpu time      0.8766: real time      0.8772
     LOOP+:  cpu time    119.5195: real time    119.9474


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1311: real time      1.1318
    SETDIJ:  cpu time      1.7501: real time      1.7509
     EDDAV:  cpu time     11.8580: real time     11.8679
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3541: real time      0.3541
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     15.0989: real time     15.1104

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.9968102E-01  (-0.2733926E+01)
 number of electron    1296.0000177 magnetization     144.0000028
 augmentation part      230.4329452 magnetization     101.1672670

 Broyden mixing:
  rms(total) = 0.26860E+00    rms(broyden)= 0.26810E+00
  rms(prec ) = 0.27187E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29106.41899125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.82267172
  PAW double counting   =    189883.36029864  -190758.30393686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7937.47704967
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.91341619 eV

  energy without entropy =    -2067.91341619  energy(sigma->0) =    -2067.91341619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1373
    SETDIJ:  cpu time      1.7588: real time      1.7597
    EDDIAG:  cpu time      2.3435: real time      2.3458
  RMM-DIIS:  cpu time      8.5318: real time      8.5400
    ORTHCH:  cpu time      0.6856: real time      0.6863
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.3526: real time      0.3530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.7985: real time     14.8244

 eigenvalue-minimisations  :  3614
 total energy-change (2. order) :-0.1101280E+00  (-0.6018999E-01)
 number of electron    1296.0000176 magnetization     144.0000028
 augmentation part      230.3297258 magnetization     101.1601323

 Broyden mixing:
  rms(total) = 0.16870E+00    rms(broyden)= 0.16866E+00
  rms(prec ) = 0.17164E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29100.59524912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.22233739
  PAW double counting   =    189809.64574970  -190685.14276070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.25721274
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.02354423 eV

  energy without entropy =    -2068.02354423  energy(sigma->0) =    -2068.02354423


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1342: real time      1.1509
    SETDIJ:  cpu time      1.7528: real time      1.7537
    EDDIAG:  cpu time      2.3566: real time      2.3586
  RMM-DIIS:  cpu time      8.8005: real time      8.8091
    ORTHCH:  cpu time      0.6835: real time      0.6845
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3502: real time      0.3503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0801: real time     15.1094

 eigenvalue-minimisations  :  3759
 total energy-change (2. order) :-0.2975617E-01  (-0.1173083E-01)
 number of electron    1296.0000177 magnetization     144.0000029
 augmentation part      230.5053879 magnetization     101.1247506

 Broyden mixing:
  rms(total) = 0.11703E+00    rms(broyden)= 0.11700E+00
  rms(prec ) = 0.11999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.7246  0.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29098.03755921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.19724062
  PAW double counting   =    189792.77594804  -190667.70113481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.39138627
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05330040 eV

  energy without entropy =    -2068.05330040  energy(sigma->0) =    -2068.05330040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1373
    SETDIJ:  cpu time      1.7618: real time      1.7626
    EDDIAG:  cpu time      2.3525: real time      2.3541
  RMM-DIIS:  cpu time      8.8473: real time      8.8554
    ORTHCH:  cpu time      0.6706: real time      0.6714
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3732: real time      0.3732
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1305: real time     15.1563

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.1385207E-03  (-0.2256725E-02)
 number of electron    1296.0000177 magnetization     144.0000029
 augmentation part      230.3858661 magnetization     101.1510913

 Broyden mixing:
  rms(total) = 0.72312E-01    rms(broyden)= 0.72290E-01
  rms(prec ) = 0.74305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  1.0694  0.6576  0.3366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29097.82483259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94000784
  PAW double counting   =    189794.93145571  -190670.29487826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.90850581
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05316188 eV

  energy without entropy =    -2068.05316188  energy(sigma->0) =    -2068.05316188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1295: real time      1.1429
    SETDIJ:  cpu time      1.7569: real time      1.7579
    EDDIAG:  cpu time      2.3498: real time      2.3520
  RMM-DIIS:  cpu time      8.6634: real time      8.6713
    ORTHCH:  cpu time      0.6932: real time      0.6974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3523: real time      0.3523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9477: real time     14.9764

 eigenvalue-minimisations  :  3694
 total energy-change (2. order) : 0.2851751E-03  (-0.7499545E-03)
 number of electron    1296.0000177 magnetization     144.0000030
 augmentation part      230.4478970 magnetization     101.1406005

 Broyden mixing:
  rms(total) = 0.40258E-01    rms(broyden)= 0.40237E-01
  rms(prec ) = 0.41158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8633
  1.6557  0.8559  0.6207  0.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29097.13963904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.05653610
  PAW double counting   =    189797.40750187  -190672.62105868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.85980819
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05287671 eV

  energy without entropy =    -2068.05287671  energy(sigma->0) =    -2068.05287671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1295: real time      1.1380
    SETDIJ:  cpu time      1.7514: real time      1.7524
    EDDIAG:  cpu time      2.4749: real time      2.4773
  RMM-DIIS:  cpu time      8.5952: real time      8.6037
    ORTHCH:  cpu time      0.6904: real time      0.6909
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3734: real time      0.3734
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.0172: real time     15.0382

 eigenvalue-minimisations  :  3643
 total energy-change (2. order) : 0.4940455E-04  (-0.3494246E-03)
 number of electron    1296.0000177 magnetization     144.0000030
 augmentation part      230.4302936 magnetization     101.1434639

 Broyden mixing:
  rms(total) = 0.20059E-01    rms(broyden)= 0.20029E-01
  rms(prec ) = 0.20265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9498
  1.8547  1.2877  0.7049  0.5845  0.3169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29097.41935300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.01818926
  PAW double counting   =    189805.13396936  -190680.39378157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.49544259
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05282730 eV

  energy without entropy =    -2068.05282730  energy(sigma->0) =    -2068.05282730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1236: real time      1.1412
    SETDIJ:  cpu time      1.7525: real time      1.7535
    EDDIAG:  cpu time      2.4823: real time      2.4846
  RMM-DIIS:  cpu time      8.1595: real time      8.1670
    ORTHCH:  cpu time      0.6751: real time      0.6758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3514: real time      0.3514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.5470: real time     14.5761

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1017196E-03  (-0.8844296E-04)
 number of electron    1296.0000177 magnetization     144.0000030
 augmentation part      230.4272709 magnetization     101.1473937

 Broyden mixing:
  rms(total) = 0.11321E-01    rms(broyden)= 0.11273E-01
  rms(prec ) = 0.11435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9555
  2.0405  1.4626  0.8010  0.6236  0.3163  0.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29097.63067515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.02714164
  PAW double counting   =    189808.19864827  -190683.51383515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.23779987
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05292902 eV

  energy without entropy =    -2068.05292902  energy(sigma->0) =    -2068.05292902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1380
    SETDIJ:  cpu time      1.7516: real time      1.7525
    EDDIAG:  cpu time      2.3379: real time      2.3401
  RMM-DIIS:  cpu time      6.8696: real time      6.8761
    ORTHCH:  cpu time      0.6714: real time      0.6721
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     12.7532: real time     12.7800

 eigenvalue-minimisations  :  2564
 total energy-change (2. order) :-0.6107708E-04  (-0.2472441E-04)
 number of electron    1296.0000177 magnetization     144.0000030
 augmentation part      230.4272709 magnetization     101.1473937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.96652169
  Ewald energy   TEWEN  =    -60090.16496503
  -Hartree energ DENC   =    -29097.60783083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.04089929
  PAW double counting   =    189807.90416190  -190683.16709569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.32671600
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05299010 eV

  energy without entropy =    -2068.05299010  energy(sigma->0) =    -2068.05299010


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7048       2 -54.7045       3 -54.7090       4 -54.7050       5 -54.7051
       6 -54.7060       7 -54.7052       8 -54.7045       9 -54.7062      10 -54.7050
      11 -54.7044      12 -54.7058      13 -54.7054      14 -54.7050      15 -54.7061
      16 -54.7057      17 -54.7040      18 -54.7089      19 -54.7048      20 -54.7043
      21 -54.7092      22 -54.7051      23 -54.7051      24 -54.7061      25 -54.7054
      26 -54.7046      27 -54.7059      28 -54.7050      29 -54.7046      30 -54.7058
      31 -54.7052      32 -54.7052      33 -54.7061      34 -54.7054      35 -54.7042
      36 -54.7089      37 -77.0207      38 -76.9624      39 -77.0141      40 -76.9601
      41 -77.2662      42 -77.2635      43 -76.8810      44 -76.8652      45 -77.0208
      46 -76.9715      47 -77.0142      48 -76.9599      49 -77.2640      50 -77.2750
      51 -76.8758      52 -76.8731      53 -77.0213      54 -76.9680      55 -77.0124
      56 -76.9695      57 -77.2795      58 -77.2727      59 -76.8788      60 -76.8649
      61 -77.0067      62 -76.9573      63 -77.0094      64 -76.9569      65 -77.2688
      66 -77.2663      67 -76.8732      68 -76.8667      69 -77.0102      70 -76.9670
      71 -77.0090      72 -76.9557      73 -77.2653      74 -77.2752      75 -76.8715
      76 -76.8717      77 -77.0083      78 -76.9565      79 -77.0061      80 -76.9667
      81 -77.2746      82 -77.2685      83 -76.8673      84 -76.8712      85 -77.0121
      86 -76.9600      87 -77.0207      88 -76.9676      89 -77.2727      90 -77.2645
      91 -76.8738      92 -76.8790      93 -77.0129      94 -76.9691      95 -77.0210
      96 -76.9636      97 -77.2649      98 -77.2786      99 -76.8644     100 -76.8810
     101 -77.0134     102 -76.9602     103 -77.0213     104 -76.9702     105 -77.2741
     106 -77.2661     107 -76.8650     108 -76.8757     109 -77.0206     110 -76.9622
     111 -77.0139     112 -76.9600     113 -77.2665     114 -77.2633     115 -76.8810
     116 -76.8651     117 -77.0207     118 -76.9711     119 -77.0141     120 -76.9598
     121 -77.2639     122 -77.2752     123 -76.8759     124 -76.8731     125 -77.0209
     126 -76.9679     127 -77.0124     128 -76.9698     129 -77.2794     130 -77.2726
     131 -76.8787     132 -76.8651     133 -77.0068     134 -76.9575     135 -77.0094
     136 -76.9568     137 -77.2688     138 -77.2666     139 -76.8733     140 -76.8666
     141 -77.0097     142 -76.9670     143 -77.0086     144 -76.9561     145 -77.2650
     146 -77.2747     147 -76.8714     148 -76.8716     149 -77.0085     150 -76.9564
     151 -77.0061     152 -76.9667     153 -77.2745     154 -77.2685     155 -76.8668
     156 -76.8715     157 -77.0121     158 -76.9600     159 -77.0210     160 -76.9680
     161 -77.2722     162 -77.2644     163 -76.8735     164 -76.8795     165 -77.0134
     166 -76.9692     167 -77.0210     168 -76.9635     169 -77.2655     170 -77.2789
     171 -76.8644     172 -76.8811     173 -77.0133     174 -76.9599     175 -77.0214
     176 -76.9705     177 -77.2741     178 -77.2661     179 -76.8653     180 -76.8758
     181 -89.9420     182 -89.9459     183 -89.9432     184 -89.9428     185 -89.9431
     186 -89.9498     187 -89.9426     188 -89.9461     189 -89.9450     190 -89.9430
     191 -89.9435     192 -89.9423     193 -89.9499     194 -89.9433     195 -89.9463
     196 -89.9427     197 -89.9425     198 -89.9411     199 -89.9418     200 -89.9460
     201 -89.9430     202 -89.9426     203 -89.9428     204 -89.9497     205 -89.9425
     206 -89.9461     207 -89.9444     208 -89.9429     209 -89.9431     210 -89.9421
     211 -89.9502     212 -89.9436     213 -89.9461     214 -89.9430     215 -89.9424
     216 -89.9413



 E-fermi :   1.1700     XC(G=0): -10.3029     alpha+bet : -9.3183

 Fermi energy:         1.1699747099

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7034      1.00000
      2     -19.5552      1.00000
      3     -19.5470      1.00000
      4     -19.5367      1.00000
      5     -19.5285      1.00000
      6     -19.4609      1.00000
      7     -19.4608      1.00000
      8     -19.4134      1.00000
      9     -19.4076      1.00000
     10     -19.4069      1.00000
     11     -19.4021      1.00000
     12     -19.4020      1.00000
     13     -19.3978      1.00000
     14     -19.3879      1.00000
     15     -19.3877      1.00000
     16     -19.3804      1.00000
     17     -19.3803      1.00000
     18     -19.3457      1.00000
     19     -19.3457      1.00000
     20     -19.3185      1.00000
     21     -19.3183      1.00000
     22     -19.3124      1.00000
     23     -19.3122      1.00000
     24     -19.2837      1.00000
     25     -19.2836      1.00000
     26     -19.2766      1.00000
     27     -19.2763      1.00000
     28     -19.2606      1.00000
     29     -19.2577      1.00000
     30     -19.2519      1.00000
     31     -19.2514      1.00000
     32     -19.2432      1.00000
     33     -19.2382      1.00000
     34     -19.2360      1.00000
     35     -19.2288      1.00000
     36     -19.1920      1.00000
     37     -18.3787      1.00000
     38     -18.3751      1.00000
     39     -18.3711      1.00000
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    896      12.3065      0.00000
 Fermi energy:         1.1699747099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4718      1.00000
      2     -19.3195      1.00000
      3     -19.3118      1.00000
      4     -19.3031      1.00000
      5     -19.2950      1.00000
      6     -19.2232      1.00000
      7     -19.2231      1.00000
      8     -19.1749      1.00000
      9     -19.1697      1.00000
     10     -19.1687      1.00000
     11     -19.1669      1.00000
     12     -19.1668      1.00000
     13     -19.1600      1.00000
     14     -19.1436      1.00000
     15     -19.1433      1.00000
     16     -19.1360      1.00000
     17     -19.1360      1.00000
     18     -19.1085      1.00000
     19     -19.1085      1.00000
     20     -19.0767      1.00000
     21     -19.0765      1.00000
     22     -19.0710      1.00000
     23     -19.0708      1.00000
     24     -19.0395      1.00000
     25     -19.0393      1.00000
     26     -19.0327      1.00000
     27     -19.0324      1.00000
     28     -19.0193      1.00000
     29     -19.0105      1.00000
     30     -18.9971      1.00000
     31     -18.9920      1.00000
     32     -18.9910      1.00000
     33     -18.9871      1.00000
     34     -18.9845      1.00000
     35     -18.9776      1.00000
     36     -18.9420      1.00000
     37     -18.2104      1.00000
     38     -18.2088      1.00000
     39     -18.1745      1.00000
     40     -18.1745      1.00000
     41     -18.1671      1.00000
     42     -18.1647      1.00000
     43     -18.0920      1.00000
     44     -18.0919      1.00000
     45     -18.0902      1.00000
     46     -18.0900      1.00000
     47     -18.0899      1.00000
     48     -18.0715      1.00000
     49     -18.0712      1.00000
     50     -18.0707      1.00000
     51     -18.0705      1.00000
     52     -18.0644      1.00000
     53     -18.0640      1.00000
     54     -18.0623      1.00000
     55     -18.0619      1.00000
     56     -18.0201      1.00000
     57     -18.0129      1.00000
     58     -17.9917      1.00000
     59     -17.9895      1.00000
     60     -17.9832      1.00000
     61     -17.9820      1.00000
     62     -17.9676      1.00000
     63     -17.9675      1.00000
     64     -17.9451      1.00000
     65     -17.9450      1.00000
     66     -17.9298      1.00000
     67     -17.9296      1.00000
     68     -17.8892      1.00000
     69     -17.8891      1.00000
     70     -17.8861      1.00000
     71     -17.8807      1.00000
     72     -17.8608      1.00000
     73     -17.8204      1.00000
     74     -17.8203      1.00000
     75     -17.7643      1.00000
     76     -17.7641      1.00000
     77     -17.7640      1.00000
     78     -17.7605      1.00000
     79     -17.7603      1.00000
     80     -17.7589      1.00000
     81     -17.7558      1.00000
     82     -17.7522      1.00000
     83     -17.7480      1.00000
     84     -17.7417      1.00000
     85     -17.7416      1.00000
     86     -17.7277      1.00000
     87     -17.7275      1.00000
     88     -17.7262      1.00000
     89     -17.7246      1.00000
     90     -17.7214      1.00000
     91     -17.7192      1.00000
     92     -17.7047      1.00000
     93     -17.7046      1.00000
     94     -17.7021      1.00000
     95     -17.7020      1.00000
     96     -17.6844      1.00000
     97     -17.6841      1.00000
     98     -17.6803      1.00000
     99     -17.6802      1.00000
    100     -17.6609      1.00000
    101     -17.6593      1.00000
    102     -17.6575      1.00000
    103     -17.6551      1.00000
    104     -17.6504      1.00000
    105     -17.6466      1.00000
    106     -17.6459      1.00000
    107     -17.6430      1.00000
    108     -17.6316      1.00000
    109     -17.6315      1.00000
    110     -17.6309      1.00000
    111     -17.6306      1.00000
    112     -17.6303      1.00000
    113     -17.6260      1.00000
    114     -17.6237      1.00000
    115     -17.6221      1.00000
    116     -17.6218      1.00000
    117     -17.6051      1.00000
    118     -17.6038      1.00000
    119     -17.6016      1.00000
    120     -17.6003      1.00000
    121     -17.5989      1.00000
    122     -17.5988      1.00000
    123     -17.5975      1.00000
    124     -17.5974      1.00000
    125     -17.5968      1.00000
    126     -17.5962      1.00000
    127     -17.5951      1.00000
    128     -17.5939      1.00000
    129     -17.5939      1.00000
    130     -17.5887      1.00000
    131     -17.5865      1.00000
    132     -17.5829      1.00000
    133     -17.5827      1.00000
    134     -17.5802      1.00000
    135     -17.5801      1.00000
    136     -17.5483      1.00000
    137     -17.5480      1.00000
    138     -17.5361      1.00000
    139     -17.5356      1.00000
    140     -17.5327      1.00000
    141     -17.5326      1.00000
    142     -17.5237      1.00000
    143     -17.5150      1.00000
    144     -17.4841      1.00000
    145      -6.3439      1.00000
    146      -6.3348      1.00000
    147      -6.2961      1.00000
    148      -6.2331      1.00000
    149      -6.2264      1.00000
    150      -6.2133      1.00000
    151      -6.2133      1.00000
    152      -6.1768      1.00000
    153      -6.1768      1.00000
    154      -6.1601      1.00000
    155      -6.1597      1.00000
    156      -6.1540      1.00000
    157      -6.1528      1.00000
    158      -6.1320      1.00000
    159      -6.1083      1.00000
    160      -6.1083      1.00000
    161      -6.1050      1.00000
    162      -6.1042      1.00000
    163      -6.0943      1.00000
    164      -6.0933      1.00000
    165      -6.0905      1.00000
    166      -6.0894      1.00000
    167      -6.0528      1.00000
    168      -6.0526      1.00000
    169      -6.0507      1.00000
    170      -6.0505      1.00000
    171      -6.0251      1.00000
    172      -6.0249      1.00000
    173      -6.0234      1.00000
    174      -6.0232      1.00000
    175      -6.0158      1.00000
    176      -6.0151      1.00000
    177      -5.9574      1.00000
    178      -5.9572      1.00000
    179      -5.9521      1.00000
    180      -5.9519      1.00000
    181      -4.8648      1.00000
    182      -4.8080      1.00000
    183      -4.8077      1.00000
    184      -4.7153      1.00000
    185      -4.7152      1.00000
    186      -4.7049      1.00000
    187      -4.7022      1.00000
    188      -4.6979      1.00000
    189      -4.6958      1.00000
    190      -4.6848      1.00000
    191      -4.6844      1.00000
    192      -4.6820      1.00000
    193      -4.6816      1.00000
    194      -4.6714      1.00000
    195      -4.6712      1.00000
    196      -4.6681      1.00000
    197      -4.6679      1.00000
    198      -4.6354      1.00000
    199      -4.6293      1.00000
    200      -4.6238      1.00000
    201      -4.6237      1.00000
    202      -4.5948      1.00000
    203      -4.5930      1.00000
    204      -4.5710      1.00000
    205      -4.5700      1.00000
    206      -4.5699      1.00000
    207      -4.5697      1.00000
    208      -4.5666      1.00000
    209      -4.5650      1.00000
    210      -4.5619      1.00000
    211      -4.5618      1.00000
    212      -4.5286      1.00000
    213      -4.5258      1.00000
    214      -4.5257      1.00000
    215      -4.5116      1.00000
    216      -4.5073      1.00000
    217      -4.4228      1.00000
    218      -4.4219      1.00000
    219      -4.4203      1.00000
    220      -4.4197      1.00000
    221      -4.4181      1.00000
    222      -4.4177      1.00000
    223      -4.4015      1.00000
    224      -4.3990      1.00000
    225      -4.3989      1.00000
    226      -4.3982      1.00000
    227      -4.3147      1.00000
    228      -4.3141      1.00000
    229      -4.3133      1.00000
    230      -4.3130      1.00000
    231      -4.3127      1.00000
    232      -4.3105      1.00000
    233      -4.3103      1.00000
    234      -4.3099      1.00000
    235      -4.3053      1.00000
    236      -4.3051      1.00000
    237      -4.3030      1.00000
    238      -4.3028      1.00000
    239      -4.3006      1.00000
    240      -4.3005      1.00000
    241      -4.2762      1.00000
    242      -4.2761      1.00000
    243      -4.2761      1.00000
    244      -4.2718      1.00000
    245      -4.2249      1.00000
    246      -4.2220      1.00000
    247      -4.2197      1.00000
    248      -4.2133      1.00000
    249      -4.1543      1.00000
    250      -4.1542      1.00000
    251      -4.1251      1.00000
    252      -4.1208      1.00000
    253      -4.0923      1.00000
    254      -4.0502      1.00000
    255      -4.0495      1.00000
    256      -4.0472      1.00000
    257      -4.0470      1.00000
    258      -4.0457      1.00000
    259      -4.0455      1.00000
    260      -4.0403      1.00000
    261      -4.0401      1.00000
    262      -4.0386      1.00000
    263      -4.0362      1.00000
    264      -4.0333      1.00000
    265      -4.0325      1.00000
    266      -4.0301      1.00000
    267      -4.0244      1.00000
    268      -4.0088      1.00000
    269      -4.0086      1.00000
    270      -4.0026      1.00000
    271      -4.0024      1.00000
    272      -3.9669      1.00000
    273      -3.9650      1.00000
    274      -3.9601      1.00000
    275      -3.9593      1.00000
    276      -3.9469      1.00000
    277      -3.9438      1.00000
    278      -3.8959      1.00000
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    280      -3.8870      1.00000
    281      -3.8849      1.00000
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    289      -3.2307      1.00000
    290      -3.2282      1.00000
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    293      -3.1753      1.00000
    294      -3.1752      1.00000
    295      -3.1737      1.00000
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    297      -3.0695      1.00000
    298      -3.0694      1.00000
    299      -3.0656      1.00000
    300      -3.0654      1.00000
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    303      -2.9630      1.00000
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    308      -2.8535      1.00000
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    311      -2.8225      1.00000
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    315      -2.8100      1.00000
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    317      -2.8064      1.00000
    318      -2.7762      1.00000
    319      -2.7761      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.664  -0.062  -0.101  -0.047  -0.144 -11.056  -0.059  -0.098
 -0.062 -10.947   0.044  -0.129  -0.021  -0.059 -11.329   0.042
 -0.101   0.044 -10.502   0.038   0.132  -0.098   0.042 -10.898
 -0.047  -0.129   0.038 -10.713   0.049  -0.046  -0.125   0.037
 -0.144  -0.021   0.132   0.049 -10.662  -0.140  -0.020   0.128
-11.056  -0.059  -0.098  -0.046  -0.140 -11.409  -0.057  -0.094
 -0.059 -11.329   0.042  -0.125  -0.020  -0.057 -11.673   0.041
 -0.098   0.042 -10.898   0.037   0.128  -0.094   0.041 -11.257
 -0.046  -0.125   0.037 -11.102   0.048  -0.044  -0.121   0.036
 -0.140  -0.020   0.128   0.048 -11.053  -0.135  -0.020   0.124
 -0.002   0.001   0.004   0.007   0.004  -0.002   0.001   0.003
 -0.003   0.001   0.008   0.014   0.008  -0.004   0.002   0.007
  0.026  -0.021   0.008   0.008   0.039   0.026  -0.021   0.008
  0.008   0.009   0.049  -0.007  -0.004   0.008   0.009   0.050
  0.034   0.008  -0.014  -0.029  -0.008   0.034   0.008  -0.014
  0.028  -0.028   0.009   0.011   0.049   0.029  -0.028   0.009
  0.011   0.011   0.063  -0.010  -0.005   0.011   0.012   0.063
  0.045   0.011  -0.015  -0.039  -0.013   0.045   0.011  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.688   0.033   0.234   0.106   0.089  -8.185   0.033   0.226
  0.033  -7.538  -0.039   0.001   0.021   0.033  -8.040  -0.038
  0.234  -0.039  -7.875  -0.000  -0.223   0.226  -0.038  -8.367
  0.106   0.001  -0.000  -7.582  -0.114   0.103   0.002  -0.000
  0.089   0.021  -0.223  -0.114  -7.676   0.086   0.021  -0.216
 -8.185   0.033   0.226   0.103   0.086  -8.639   0.032   0.219
  0.033  -8.040  -0.038   0.002   0.021   0.032  -8.499  -0.037
  0.226  -0.038  -8.367  -0.000  -0.216   0.219  -0.037  -8.816
  0.103   0.002  -0.000  -8.082  -0.110   0.100   0.002  -0.000
  0.086   0.021  -0.216  -0.110  -8.173   0.084   0.020  -0.209
  0.060  -0.015   0.006   0.020  -0.059   0.060  -0.015   0.006
  0.116  -0.030   0.012   0.040  -0.116   0.116  -0.030   0.012
 -0.007   0.029  -0.008  -0.008  -0.036  -0.005   0.027  -0.007
 -0.008  -0.011  -0.039   0.034   0.002  -0.007  -0.010  -0.035
 -0.034  -0.008   0.006   0.033   0.031  -0.031  -0.007   0.004
 -0.014   0.038  -0.011  -0.010  -0.049  -0.012   0.036  -0.010
 -0.010  -0.013  -0.052   0.042   0.003  -0.009  -0.012  -0.047
 -0.043  -0.010   0.011   0.044   0.037  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.870  -0.172   2.181  -1.682   1.827  -9.252   0.242  -1.410   1.985  -1.239  -0.676   0.111  -0.673  -0.193  -0.998   0.103
 -0.172  10.883   0.320  -0.043  -2.103   0.240  -8.591  -0.413   0.113   2.169   0.135  -0.033   0.787  -0.322  -0.043  -0.114
  2.181   0.320   9.132  -2.073  -2.307  -1.407  -0.413  -8.215   1.796   1.522   0.051  -0.058  -0.019  -1.308  -0.098   0.015
 -1.682  -0.043  -2.073  10.249   0.564   1.985   0.111   1.794  -8.138  -0.812  -0.412   0.039   0.030   0.534   0.748  -0.006
  1.827  -2.103  -2.307   0.564  10.184  -1.239   2.167   1.528  -0.810  -8.576   0.677  -0.069  -1.070   0.216   0.220   0.168
 -9.252   0.240  -1.407   1.985  -1.239   8.894  -0.318   0.720  -2.291   0.748   0.722  -0.137   0.686   0.175   1.103  -0.101
  0.242  -8.591  -0.413   0.111   2.167  -0.318   7.618   0.512  -0.189  -2.254  -0.138   0.036  -0.824   0.346   0.054   0.129
 -1.410  -0.413  -8.215   1.794   1.528   0.720   0.512   8.476  -1.599  -0.815  -0.063   0.054   0.049   1.431   0.004  -0.016
  1.985   0.113   1.796  -8.138  -0.810  -2.291  -0.189  -1.599   7.323   1.070   0.449  -0.063  -0.018  -0.567  -0.806   0.003
 -1.239   2.169   1.522  -0.812  -8.576   0.748  -2.254  -0.815   1.070   8.214  -0.774   0.104   1.135  -0.188  -0.305  -0.187
 -0.676   0.135   0.051  -0.412   0.677   0.722  -0.138  -0.063   0.449  -0.774   3.309  -0.619   0.086   0.042  -0.066  -0.018
  0.111  -0.033  -0.058   0.039  -0.069  -0.137   0.036   0.054  -0.063   0.104  -0.619   0.144  -0.020  -0.004   0.011   0.004
 -0.673   0.787  -0.019   0.030  -1.070   0.686  -0.824   0.049  -0.018   1.135   0.086  -0.020   0.621  -0.019   0.072  -0.103
 -0.193  -0.322  -1.308   0.534   0.216   0.175   0.346   1.431  -0.567  -0.188   0.042  -0.004  -0.019   0.514   0.059   0.003
 -0.998  -0.043  -0.098   0.748   0.220   1.103   0.054   0.004  -0.806  -0.305  -0.066   0.011   0.072   0.059   0.441  -0.011
  0.103  -0.114   0.015  -0.006   0.168  -0.101   0.129  -0.016   0.003  -0.187  -0.018   0.004  -0.103   0.003  -0.011   0.020
  0.006   0.045   0.213  -0.059  -0.017  -0.008  -0.054  -0.247   0.075   0.016  -0.006   0.001   0.003  -0.087  -0.009  -0.001
  0.165  -0.005  -0.024  -0.118  -0.040  -0.194   0.001   0.028   0.137   0.060   0.017  -0.003  -0.011  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.546   0.061   2.829  -0.324   2.436  -4.985  -0.020  -2.183   0.348  -1.940   0.012  -0.037  -0.305  -0.192  -0.197   0.034
  0.061   9.233  -0.025   0.123  -1.017  -0.023  -6.259  -0.006  -0.080   0.870  -0.013  -0.002   0.280  -0.112  -0.067  -0.013
  2.829  -0.025   5.103  -1.896  -2.846  -2.187  -0.013  -3.103   1.569   2.181  -0.077  -0.026   0.013  -0.328  -0.210   0.006
 -0.324   0.123  -1.896   8.344  -0.035   0.353  -0.081   1.564  -5.562  -0.059  -0.069  -0.032   0.012   0.279   0.212  -0.007
  2.436  -1.017  -2.846  -0.035   7.256  -1.946   0.866   2.187  -0.054  -4.746   0.059   0.067  -0.360   0.175  -0.042   0.024
 -4.985  -0.023  -2.187   0.353  -1.946   3.158   0.004   1.718  -0.297   1.536  -0.024   0.030   0.218   0.146   0.120  -0.024
 -0.020  -6.259  -0.013  -0.081   0.866   0.004   4.138   0.014   0.052  -0.703   0.013   0.001  -0.198   0.077   0.047   0.010
 -2.183  -0.006  -3.103   1.564   2.187   1.718   0.014   1.685  -1.257  -1.716   0.058   0.017  -0.017   0.212   0.181  -0.005
  0.348  -0.080   1.569  -5.562  -0.054  -0.297   0.052  -1.257   3.617   0.061   0.036   0.023  -0.011  -0.201  -0.145   0.005
 -1.940   0.870   2.181  -0.059  -4.746   1.536  -0.703  -1.716   0.061   2.972  -0.018  -0.050   0.249  -0.136   0.048  -0.018
  0.012  -0.013  -0.077  -0.069   0.059  -0.024   0.013   0.058   0.036  -0.018  -0.103   0.061  -0.009   0.002  -0.001   0.001
 -0.037  -0.002  -0.026  -0.032   0.067   0.030   0.001   0.017   0.023  -0.050   0.061  -0.013   0.001   0.003   0.000  -0.000
 -0.305   0.280   0.013   0.012  -0.360   0.218  -0.198  -0.017  -0.011   0.249  -0.009   0.001   0.044  -0.004   0.007  -0.003
 -0.192  -0.112  -0.328   0.279   0.175   0.146   0.077   0.212  -0.201  -0.136   0.002   0.003  -0.004   0.039   0.021  -0.001
 -0.197  -0.067  -0.210   0.212  -0.042   0.120   0.047   0.181  -0.145   0.048  -0.001   0.000   0.007   0.021   0.016  -0.001
  0.034  -0.013   0.006  -0.007   0.024  -0.024   0.010  -0.005   0.005  -0.018   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.000   0.009  -0.001  -0.010  -0.006   0.001  -0.004   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.005   0.021   0.003   0.001   0.000   0.003  -0.015   0.002  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.795   6.021   7.319
    2        0.502   0.790   6.017   7.309
    3        0.504   0.796   6.022   7.321
    4        0.502   0.792   6.018   7.312
    5        0.504   0.796   6.022   7.322
    6        0.503   0.794   6.019   7.316
    7        0.502   0.790   6.017   7.309
    8        0.502   0.790   6.016   7.308
    9        0.503   0.793   6.019   7.315
   10        0.502   0.790   6.016   7.308
   11        0.502   0.790   6.016   7.308
   12        0.503   0.793   6.019   7.315
   13        0.502   0.792   6.018   7.312
   14        0.504   0.796   6.022   7.321
   15        0.503   0.793   6.019   7.314
   16        0.504   0.795   6.021   7.320
   17        0.502   0.790   6.016   7.308
   18        0.504   0.795   6.021   7.320
   19        0.504   0.795   6.021   7.319
   20        0.502   0.790   6.017   7.308
   21        0.504   0.795   6.022   7.321
   22        0.502   0.792   6.018   7.312
   23        0.504   0.796   6.022   7.322
   24        0.503   0.794   6.019   7.316
   25        0.502   0.790   6.017   7.309
   26        0.502   0.790   6.016   7.308
   27        0.503   0.793   6.019   7.315
   28        0.502   0.790   6.016   7.308
   29        0.502   0.790   6.016   7.308
   30        0.503   0.793   6.019   7.315
   31        0.502   0.792   6.018   7.312
   32        0.504   0.796   6.022   7.322
   33        0.503   0.793   6.019   7.315
   34        0.504   0.795   6.021   7.320
   35        0.502   0.790   6.016   7.308
   36        0.504   0.795   6.021   7.320
   37        1.599   3.546   0.000   5.144
   38        1.599   3.539   0.000   5.139
   39        1.599   3.544   0.000   5.143
   40        1.600   3.539   0.000   5.139
   41        1.598   3.558   0.000   5.156
   42        1.598   3.559   0.000   5.157
   43        1.597   3.562   0.000   5.159
   44        1.597   3.560   0.000   5.157
   45        1.599   3.546   0.000   5.144
   46        1.600   3.541   0.000   5.140
   47        1.599   3.545   0.000   5.144
   48        1.600   3.540   0.000   5.139
   49        1.598   3.559   0.000   5.157
   50        1.598   3.560   0.000   5.158
   51        1.597   3.561   0.000   5.158
   52        1.597   3.561   0.000   5.158
   53        1.599   3.546   0.000   5.145
   54        1.600   3.539   0.000   5.139
   55        1.599   3.544   0.000   5.143
   56        1.600   3.541   0.000   5.140
   57        1.598   3.561   0.000   5.159
   58        1.598   3.559   0.000   5.158
   59        1.597   3.561   0.000   5.158
   60        1.597   3.560   0.000   5.157
   61        1.599   3.544   0.000   5.143
   62        1.599   3.539   0.000   5.138
   63        1.599   3.544   0.000   5.142
   64        1.599   3.539   0.000   5.139
   65        1.598   3.559   0.000   5.157
   66        1.598   3.559   0.000   5.157
   67        1.597   3.560   0.000   5.158
   68        1.597   3.559   0.000   5.157
   69        1.599   3.544   0.000   5.143
   70        1.599   3.541   0.000   5.140
   71        1.599   3.544   0.000   5.143
   72        1.599   3.539   0.000   5.138
   73        1.598   3.559   0.000   5.157
   74        1.598   3.561   0.000   5.159
   75        1.597   3.560   0.000   5.157
   76        1.597   3.560   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.599   3.539   0.000   5.139
   79        1.599   3.544   0.000   5.143
   80        1.599   3.541   0.000   5.140
   81        1.598   3.561   0.000   5.159
   82        1.598   3.559   0.000   5.157
   83        1.597   3.559   0.000   5.157
   84        1.597   3.560   0.000   5.157
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.139
   87        1.599   3.546   0.000   5.144
   88        1.600   3.539   0.000   5.139
   89        1.598   3.559   0.000   5.158
   90        1.598   3.559   0.000   5.157
   91        1.597   3.561   0.000   5.159
   92        1.597   3.561   0.000   5.158
   93        1.599   3.544   0.000   5.143
   94        1.600   3.541   0.000   5.140
   95        1.599   3.546   0.000   5.145
   96        1.599   3.539   0.000   5.139
   97        1.598   3.559   0.000   5.157
   98        1.598   3.561   0.000   5.159
   99        1.597   3.560   0.000   5.157
  100        1.597   3.562   0.000   5.159
  101        1.599   3.545   0.000   5.144
  102        1.600   3.539   0.000   5.139
  103        1.599   3.546   0.000   5.144
  104        1.599   3.540   0.000   5.140
  105        1.598   3.560   0.000   5.158
  106        1.598   3.558   0.000   5.156
  107        1.597   3.560   0.000   5.157
  108        1.597   3.561   0.000   5.158
  109        1.599   3.546   0.000   5.144
  110        1.599   3.539   0.000   5.139
  111        1.599   3.544   0.000   5.143
  112        1.600   3.539   0.000   5.139
  113        1.598   3.558   0.000   5.156
  114        1.598   3.559   0.000   5.157
  115        1.597   3.562   0.000   5.159
  116        1.597   3.560   0.000   5.157
  117        1.599   3.546   0.000   5.144
  118        1.600   3.541   0.000   5.140
  119        1.599   3.545   0.000   5.144
  120        1.600   3.540   0.000   5.139
  121        1.598   3.559   0.000   5.157
  122        1.598   3.560   0.000   5.158
  123        1.597   3.561   0.000   5.158
  124        1.597   3.561   0.000   5.158
  125        1.599   3.546   0.000   5.145
  126        1.600   3.539   0.000   5.139
  127        1.599   3.544   0.000   5.143
  128        1.600   3.541   0.000   5.140
  129        1.598   3.561   0.000   5.159
  130        1.598   3.559   0.000   5.158
  131        1.597   3.561   0.000   5.158
  132        1.597   3.560   0.000   5.157
  133        1.599   3.544   0.000   5.143
  134        1.599   3.539   0.000   5.138
  135        1.599   3.544   0.000   5.142
  136        1.599   3.539   0.000   5.139
  137        1.598   3.559   0.000   5.157
  138        1.598   3.559   0.000   5.157
  139        1.597   3.560   0.000   5.158
  140        1.597   3.559   0.000   5.157
  141        1.599   3.544   0.000   5.143
  142        1.599   3.541   0.000   5.140
  143        1.599   3.544   0.000   5.143
  144        1.599   3.539   0.000   5.138
  145        1.598   3.559   0.000   5.157
  146        1.598   3.561   0.000   5.159
  147        1.597   3.560   0.000   5.157
  148        1.597   3.560   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.599   3.539   0.000   5.139
  151        1.599   3.544   0.000   5.143
  152        1.599   3.541   0.000   5.140
  153        1.598   3.561   0.000   5.159
  154        1.598   3.559   0.000   5.157
  155        1.597   3.559   0.000   5.157
  156        1.597   3.560   0.000   5.157
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.139
  159        1.599   3.546   0.000   5.144
  160        1.600   3.539   0.000   5.139
  161        1.598   3.559   0.000   5.158
  162        1.598   3.559   0.000   5.157
  163        1.597   3.561   0.000   5.159
  164        1.597   3.561   0.000   5.158
  165        1.599   3.544   0.000   5.143
  166        1.600   3.541   0.000   5.140
  167        1.599   3.546   0.000   5.145
  168        1.599   3.539   0.000   5.139
  169        1.598   3.559   0.000   5.157
  170        1.598   3.561   0.000   5.159
  171        1.597   3.560   0.000   5.157
  172        1.597   3.562   0.000   5.159
  173        1.599   3.545   0.000   5.144
  174        1.600   3.539   0.000   5.139
  175        1.599   3.546   0.000   5.144
  176        1.599   3.541   0.000   5.140
  177        1.598   3.560   0.000   5.158
  178        1.598   3.558   0.000   5.156
  179        1.597   3.560   0.000   5.157
  180        1.597   3.561   0.000   5.158
  181        0.659   1.020   0.000   1.679
  182        0.658   1.018   0.000   1.676
  183        0.659   1.019   0.000   1.678
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.658   1.017   0.000   1.675
  187        0.659   1.019   0.000   1.677
  188        0.658   1.018   0.000   1.676
  189        0.658   1.018   0.000   1.676
  190        0.659   1.020   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.019   0.000   1.677
  193        0.658   1.017   0.000   1.675
  194        0.659   1.020   0.000   1.678
  195        0.658   1.018   0.000   1.676
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.658   1.018   0.000   1.676
  201        0.659   1.020   0.000   1.678
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.658   1.017   0.000   1.675
  205        0.659   1.019   0.000   1.677
  206        0.658   1.018   0.000   1.676
  207        0.658   1.018   0.000   1.676
  208        0.659   1.020   0.000   1.678
  209        0.659   1.020   0.000   1.678
  210        0.659   1.019   0.000   1.678
  211        0.658   1.017   0.000   1.675
  212        0.659   1.020   0.000   1.678
  213        0.658   1.018   0.000   1.676
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.977 576.579 216.6801065.235



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.222   3.312
    2        0.020   0.069   3.230   3.319
    3        0.020   0.069   3.222   3.311
    4        0.020   0.069   3.226   3.316
    5        0.020   0.069   3.222   3.311
    6        0.020   0.069   3.225   3.315
    7        0.020   0.069   3.228   3.317
    8        0.020   0.069   3.229   3.319
    9        0.020   0.069   3.225   3.314
   10        0.020   0.069   3.229   3.318
   11        0.020   0.069   3.229   3.319
   12        0.020   0.069   3.225   3.314
   13        0.020   0.069   3.226   3.316
   14        0.020   0.069   3.222   3.311
   15        0.020   0.069   3.226   3.316
   16        0.020   0.069   3.222   3.311
   17        0.020   0.069   3.230   3.320
   18        0.020   0.069   3.223   3.312
   19        0.020   0.069   3.222   3.312
   20        0.020   0.069   3.230   3.319
   21        0.020   0.069   3.222   3.312
   22        0.020   0.069   3.226   3.316
   23        0.020   0.069   3.222   3.311
   24        0.020   0.069   3.225   3.315
   25        0.020   0.069   3.228   3.317
   26        0.020   0.069   3.229   3.319
   27        0.020   0.069   3.225   3.314
   28        0.020   0.069   3.228   3.318
   29        0.020   0.069   3.229   3.319
   30        0.020   0.069   3.225   3.314
   31        0.020   0.069   3.227   3.316
   32        0.020   0.069   3.222   3.311
   33        0.020   0.069   3.226   3.316
   34        0.020   0.069   3.222   3.311
   35        0.020   0.069   3.230   3.320
   36        0.020   0.069   3.222   3.312
   37        0.006   0.132   0.000   0.138
   38        0.006   0.116   0.000   0.122
   39        0.006   0.131   0.000   0.138
   40        0.006   0.115   0.000   0.121
   41        0.009   0.040   0.000   0.049
   42        0.009   0.043   0.000   0.051
   43        0.012   0.131   0.000   0.142
   44        0.012   0.132   0.000   0.144
   45        0.006   0.132   0.000   0.139
   46        0.006   0.116   0.000   0.122
   47        0.006   0.131   0.000   0.138
   48        0.006   0.115   0.000   0.121
   49        0.009   0.041   0.000   0.050
   50        0.009   0.043   0.000   0.052
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.132   0.000   0.139
   54        0.006   0.116   0.000   0.122
   55        0.006   0.131   0.000   0.138
   56        0.006   0.115   0.000   0.121
   57        0.009   0.042   0.000   0.050
   58        0.009   0.043   0.000   0.051
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.132   0.000   0.138
   62        0.006   0.117   0.000   0.123
   63        0.006   0.132   0.000   0.139
   64        0.006   0.116   0.000   0.122
   65        0.009   0.041   0.000   0.050
   66        0.009   0.041   0.000   0.050
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.132   0.000   0.139
   70        0.006   0.117   0.000   0.123
   71        0.006   0.132   0.000   0.138
   72        0.006   0.116   0.000   0.123
   73        0.009   0.041   0.000   0.050
   74        0.009   0.042   0.000   0.051
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.132   0.000   0.138
   78        0.006   0.116   0.000   0.122
   79        0.006   0.132   0.000   0.138
   80        0.006   0.117   0.000   0.123
   81        0.009   0.042   0.000   0.051
   82        0.009   0.041   0.000   0.050
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.131   0.000   0.138
   86        0.006   0.115   0.000   0.122
   87        0.006   0.132   0.000   0.139
   88        0.006   0.116   0.000   0.122
   89        0.009   0.043   0.000   0.051
   90        0.009   0.041   0.000   0.050
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.131   0.000   0.138
   94        0.006   0.115   0.000   0.121
   95        0.006   0.132   0.000   0.139
   96        0.006   0.116   0.000   0.122
   97        0.009   0.043   0.000   0.051
   98        0.009   0.042   0.000   0.050
   99        0.012   0.132   0.000   0.143
  100        0.012   0.131   0.000   0.142
  101        0.006   0.131   0.000   0.138
  102        0.006   0.115   0.000   0.121
  103        0.006   0.132   0.000   0.138
  104        0.006   0.116   0.000   0.122
  105        0.009   0.043   0.000   0.051
  106        0.009   0.040   0.000   0.049
  107        0.012   0.132   0.000   0.144
  108        0.012   0.131   0.000   0.143
  109        0.006   0.132   0.000   0.138
  110        0.006   0.116   0.000   0.122
  111        0.006   0.131   0.000   0.138
  112        0.006   0.115   0.000   0.121
  113        0.009   0.040   0.000   0.049
  114        0.009   0.043   0.000   0.051
  115        0.012   0.131   0.000   0.142
  116        0.012   0.132   0.000   0.144
  117        0.006   0.132   0.000   0.139
  118        0.006   0.116   0.000   0.122
  119        0.006   0.131   0.000   0.138
  120        0.006   0.115   0.000   0.121
  121        0.009   0.041   0.000   0.050
  122        0.009   0.043   0.000   0.052
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.132   0.000   0.139
  126        0.006   0.116   0.000   0.122
  127        0.006   0.131   0.000   0.138
  128        0.006   0.115   0.000   0.121
  129        0.009   0.042   0.000   0.050
  130        0.009   0.043   0.000   0.051
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.132   0.000   0.138
  134        0.006   0.117   0.000   0.123
  135        0.006   0.132   0.000   0.138
  136        0.006   0.116   0.000   0.122
  137        0.009   0.041   0.000   0.050
  138        0.009   0.041   0.000   0.050
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.132   0.000   0.139
  142        0.006   0.117   0.000   0.123
  143        0.006   0.132   0.000   0.138
  144        0.006   0.116   0.000   0.123
  145        0.009   0.041   0.000   0.050
  146        0.009   0.042   0.000   0.051
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.132   0.000   0.138
  150        0.006   0.116   0.000   0.122
  151        0.006   0.132   0.000   0.138
  152        0.006   0.117   0.000   0.123
  153        0.009   0.042   0.000   0.051
  154        0.009   0.041   0.000   0.050
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.131   0.000   0.138
  158        0.006   0.115   0.000   0.121
  159        0.006   0.132   0.000   0.139
  160        0.006   0.116   0.000   0.122
  161        0.009   0.043   0.000   0.051
  162        0.009   0.041   0.000   0.050
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.131   0.000   0.138
  166        0.006   0.115   0.000   0.121
  167        0.006   0.132   0.000   0.139
  168        0.006   0.116   0.000   0.122
  169        0.009   0.043   0.000   0.051
  170        0.009   0.042   0.000   0.050
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.142
  173        0.006   0.131   0.000   0.138
  174        0.006   0.115   0.000   0.121
  175        0.006   0.132   0.000   0.138
  176        0.006   0.116   0.000   0.122
  177        0.009   0.043   0.000   0.052
  178        0.009   0.040   0.000   0.049
  179        0.012   0.132   0.000   0.144
  180        0.012   0.131   0.000   0.143
  181        0.011   0.025   0.000   0.035
  182        0.011   0.025   0.000   0.035
  183        0.011   0.025   0.000   0.035
  184        0.011   0.025   0.000   0.035
  185        0.011   0.025   0.000   0.035
  186        0.011   0.025   0.000   0.035
  187        0.011   0.025   0.000   0.035
  188        0.011   0.024   0.000   0.035
  189        0.011   0.025   0.000   0.035
  190        0.011   0.025   0.000   0.035
  191        0.011   0.025   0.000   0.035
  192        0.011   0.025   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.025   0.000   0.035
  195        0.011   0.025   0.000   0.035
  196        0.011   0.025   0.000   0.035
  197        0.011   0.025   0.000   0.035
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.011   0.025   0.000   0.035
  201        0.011   0.025   0.000   0.035
  202        0.011   0.025   0.000   0.035
  203        0.011   0.025   0.000   0.035
  204        0.011   0.025   0.000   0.035
  205        0.011   0.025   0.000   0.035
  206        0.011   0.024   0.000   0.035
  207        0.011   0.025   0.000   0.035
  208        0.011   0.025   0.000   0.035
  209        0.011   0.025   0.000   0.035
  210        0.011   0.025   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.025   0.000   0.035
  213        0.011   0.025   0.000   0.035
  214        0.011   0.025   0.000   0.035
  215        0.011   0.025   0.000   0.035
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.295  18.520 116.122 136.938

    CHARGE:  cpu time      0.1171: real time      0.1171
    FORLOC:  cpu time      0.0231: real time      0.0231
    FORNL :  cpu time      1.0229: real time      1.0234
    STRESS:  cpu time      7.3401: real time      7.3454
    FORCOR:  cpu time      1.1218: real time      1.1227
    FORHAR:  cpu time      0.0281: real time      0.0281
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.96652  3259.96652  3259.96652
  Ewald  -23257.02605-17305.07607-19528.95384    -0.35393     0.14691  1214.17771
  Hartree  8164.95278 10845.24838 10087.61993    -0.20447     0.08112   591.60098
  E(xc)   -6626.76328 -6634.23037 -6630.63297     0.00086    -0.00034     3.48914
  Local   -3918.08500-12424.24656 -9496.54893     0.54219    -0.23009 -1861.04867
  n-local -2851.13050 -2774.43963 -2808.30240    -0.00460     0.00744    -2.73312
  augment  2453.58039  2408.85673  2425.44451     0.00232     0.00105    -0.21073
  Kinetic 22771.92804 22625.83213 22695.60105     0.00632    -0.00628    54.53706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.57711     1.91113     4.19386    -0.01131    -0.00017    -0.18762
  in kB      -1.53914     1.14139     2.50471    -0.00675    -0.00010    -0.11206
  external pressure =        0.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.67
      direct lattice vectors                 reciprocal lattice vectors
    11.424708284  0.000016142  0.405848941     0.087630604 -0.000000118 -0.002843650
     0.000020725 16.080250543 -0.000029971    -0.000000092  0.062188086  0.000000112
     0.474405832 -0.000025715 14.619402136    -0.002432712  0.000000131  0.068481193

  length of vectors
    11.431914658 16.080250543 14.627097446     0.087676731  0.062188086  0.068524388


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.308E+02 0.225E+02 0.176E+02   0.288E+02 -.219E+02 -.173E+02   0.215E+01 -.568E+00 -.429E+00   -.607E-02 -.474E-02 -.210E-02
   -.307E+02 -.210E+02 0.182E+02   0.286E+02 0.204E+02 -.179E+02   0.218E+01 0.573E+00 -.466E+00   -.890E-03 0.660E-02 0.193E-02
   -.304E+02 0.223E+02 0.180E+02   0.284E+02 -.217E+02 -.176E+02   0.215E+01 -.563E+00 -.443E+00   -.284E-02 -.735E-02 0.263E-02
   -.306E+02 -.207E+02 0.180E+02   0.285E+02 0.201E+02 -.177E+02   0.217E+01 0.576E+00 -.449E+00   -.376E-02 0.526E-02 0.322E-02
   -.308E+02 0.228E+02 0.179E+02   0.288E+02 -.222E+02 -.175E+02   0.216E+01 -.572E+00 -.447E+00   -.664E-03 -.589E-02 0.345E-02
   -.300E+02 -.207E+02 0.181E+02   0.279E+02 0.201E+02 -.177E+02   0.216E+01 0.568E+00 -.462E+00   -.251E-03 0.960E-02 0.214E-02
   -.301E+02 0.226E+02 0.177E+02   0.281E+02 -.221E+02 -.173E+02   0.214E+01 -.578E+00 -.468E+00   -.174E-02 -.641E-02 0.323E-02
   -.297E+02 -.225E+02 0.178E+02   0.277E+02 0.219E+02 -.175E+02   0.213E+01 0.576E+00 -.464E+00   -.254E-02 0.775E-02 0.394E-02
   -.294E+02 0.223E+02 0.178E+02   0.274E+02 -.218E+02 -.174E+02   0.212E+01 -.574E+00 -.466E+00   -.471E-03 -.472E-02 0.790E-03
   -.302E+02 -.226E+02 0.177E+02   0.281E+02 0.221E+02 -.173E+02   0.214E+01 0.579E+00 -.468E+00   -.205E-02 0.638E-02 0.333E-02
   -.297E+02 0.225E+02 0.178E+02   0.277E+02 -.220E+02 -.175E+02   0.213E+01 -.577E+00 -.465E+00   -.277E-02 -.787E-02 0.393E-02
   -.294E+02 -.223E+02 0.177E+02   0.273E+02 0.217E+02 -.174E+02   0.212E+01 0.575E+00 -.464E+00   -.329E-04 0.474E-02 0.821E-03
   -.306E+02 0.208E+02 0.179E+02   0.285E+02 -.202E+02 -.176E+02   0.217E+01 -.575E+00 -.448E+00   -.409E-02 -.559E-02 0.328E-02
   -.309E+02 -.228E+02 0.179E+02   0.288E+02 0.222E+02 -.175E+02   0.215E+01 0.573E+00 -.446E+00   -.613E-03 0.549E-02 0.272E-02
   -.300E+02 0.208E+02 0.181E+02   0.279E+02 -.201E+02 -.177E+02   0.216E+01 -.569E+00 -.462E+00   -.156E-03 -.942E-02 0.192E-02
   -.308E+02 -.226E+02 0.176E+02   0.288E+02 0.220E+02 -.173E+02   0.214E+01 0.567E+00 -.430E+00   -.626E-02 0.518E-02 -.146E-02
   -.307E+02 0.210E+02 0.181E+02   0.286E+02 -.204E+02 -.177E+02   0.218E+01 -.574E+00 -.465E+00   -.900E-03 -.638E-02 0.226E-02
   -.305E+02 -.223E+02 0.180E+02   0.284E+02 0.218E+02 -.176E+02   0.215E+01 0.563E+00 -.444E+00   -.300E-02 0.741E-02 0.255E-02
   -.308E+02 0.225E+02 0.176E+02   0.288E+02 -.219E+02 -.173E+02   0.214E+01 -.567E+00 -.428E+00   -.596E-02 -.477E-02 -.235E-02
   -.307E+02 -.210E+02 0.182E+02   0.286E+02 0.204E+02 -.179E+02   0.218E+01 0.574E+00 -.466E+00   -.982E-03 0.635E-02 0.177E-02
   -.305E+02 0.223E+02 0.179E+02   0.284E+02 -.217E+02 -.176E+02   0.215E+01 -.563E+00 -.443E+00   -.294E-02 -.765E-02 0.290E-02
   -.306E+02 -.207E+02 0.180E+02   0.285E+02 0.201E+02 -.177E+02   0.217E+01 0.576E+00 -.449E+00   -.398E-02 0.541E-02 0.335E-02
   -.309E+02 0.228E+02 0.178E+02   0.288E+02 -.222E+02 -.175E+02   0.216E+01 -.572E+00 -.448E+00   -.643E-03 -.586E-02 0.342E-02
   -.300E+02 -.207E+02 0.181E+02   0.279E+02 0.201E+02 -.177E+02   0.216E+01 0.568E+00 -.462E+00   -.289E-03 0.975E-02 0.226E-02
   -.302E+02 0.226E+02 0.177E+02   0.281E+02 -.221E+02 -.173E+02   0.214E+01 -.578E+00 -.468E+00   -.162E-02 -.654E-02 0.315E-02
   -.297E+02 -.225E+02 0.178E+02   0.277E+02 0.220E+02 -.174E+02   0.213E+01 0.576E+00 -.464E+00   -.262E-02 0.773E-02 0.394E-02
   -.294E+02 0.223E+02 0.178E+02   0.274E+02 -.217E+02 -.174E+02   0.212E+01 -.574E+00 -.465E+00   -.394E-03 -.455E-02 0.597E-03
   -.301E+02 -.226E+02 0.177E+02   0.281E+02 0.221E+02 -.173E+02   0.214E+01 0.579E+00 -.468E+00   -.189E-02 0.659E-02 0.348E-02
   -.297E+02 0.225E+02 0.178E+02   0.277E+02 -.220E+02 -.175E+02   0.213E+01 -.577E+00 -.465E+00   -.242E-02 -.796E-02 0.404E-02
   -.294E+02 -.223E+02 0.177E+02   0.273E+02 0.218E+02 -.173E+02   0.212E+01 0.575E+00 -.464E+00   -.877E-04 0.472E-02 0.629E-03
   -.306E+02 0.208E+02 0.179E+02   0.285E+02 -.202E+02 -.176E+02   0.216E+01 -.575E+00 -.448E+00   -.398E-02 -.559E-02 0.345E-02
   -.308E+02 -.228E+02 0.179E+02   0.288E+02 0.222E+02 -.175E+02   0.215E+01 0.572E+00 -.446E+00   -.717E-03 0.548E-02 0.307E-02
   -.300E+02 0.208E+02 0.181E+02   0.279E+02 -.202E+02 -.177E+02   0.216E+01 -.569E+00 -.462E+00   -.129E-03 -.934E-02 0.182E-02
   -.308E+02 -.226E+02 0.176E+02   0.288E+02 0.220E+02 -.173E+02   0.214E+01 0.567E+00 -.430E+00   -.613E-02 0.471E-02 -.168E-02
   -.307E+02 0.211E+02 0.181E+02   0.286E+02 -.204E+02 -.177E+02   0.218E+01 -.574E+00 -.465E+00   -.108E-02 -.623E-02 0.240E-02
   -.304E+02 -.223E+02 0.180E+02   0.284E+02 0.218E+02 -.176E+02   0.215E+01 0.562E+00 -.444E+00   -.274E-02 0.739E-02 0.256E-02
   -.790E+02 0.210E+02 -.994E+02   0.105E+03 -.318E+02 0.109E+03   -.255E+02 0.108E+02 -.921E+01   -.122E-02 -.625E-02 0.257E-02
   0.875E+02 0.998E+02 0.634E+02   -.114E+03 -.104E+03 -.786E+02   0.265E+02 0.440E+01 0.152E+02   -.480E-02 -.423E-03 0.981E-03
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   0.114E+03 0.579E+02 -.379E+02   -.127E+03 -.620E+02 0.619E+02   0.129E+02 0.412E+01 -.240E+02   -.198E-02 0.685E-02 0.815E-03
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   -.104E+03 0.460E+01 0.599E+02   0.117E+03 0.118E+02 -.752E+02   -.131E+02 -.164E+02 0.152E+02   -.174E-02 0.434E-02 -.120E-02
   -.103E+03 -.424E+01 0.597E+02   0.117E+03 -.122E+02 -.751E+02   -.131E+02 0.164E+02 0.153E+02   0.500E-02 0.685E-02 -.282E-02
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   -.790E+02 -.210E+02 -.995E+02   0.105E+03 0.319E+02 0.109E+03   -.255E+02 -.108E+02 -.921E+01   -.158E-02 0.604E-02 0.510E-02
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   -.104E+03 0.447E+01 0.609E+02   0.117E+03 0.119E+02 -.763E+02   -.129E+02 -.164E+02 0.154E+02   0.156E-01 -.184E-01 -.538E-02
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   0.114E+03 -.583E+02 -.379E+02   -.127E+03 0.622E+02 0.619E+02   0.129E+02 -.400E+01 -.241E+02   -.815E-02 -.657E-03 -.129E-02
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   0.818E+01 0.198E+02 -.648E+00   -.764E+01 -.189E+02 0.169E+01   -.502E+00 -.853E+00 -.973E+00   -.105E-02 -.116E-02 0.700E-03
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   0.728E+01 0.187E+02 -.124E+01   -.685E+01 -.179E+02 0.224E+01   -.416E+00 -.828E+00 -.930E+00   -.741E-03 0.112E-02 -.190E-02
   0.722E+01 -.187E+02 -.123E+01   -.680E+01 0.179E+02 0.222E+01   -.411E+00 0.832E+00 -.926E+00   -.676E-03 -.134E-02 -.185E-02
   0.751E+01 0.193E+02 -.924E+00   -.704E+01 -.184E+02 0.194E+01   -.452E+00 -.852E+00 -.941E+00   0.808E-03 0.280E-02 -.829E-03
   0.754E+01 -.193E+02 -.984E+00   -.706E+01 0.184E+02 0.199E+01   -.454E+00 0.848E+00 -.934E+00   0.656E-03 -.279E-02 -.951E-03
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   0.836E+01 -.196E+02 -.972E+00   -.782E+01 0.187E+02 0.201E+01   -.508E+00 0.859E+00 -.976E+00   0.152E-03 -.179E-02 -.828E-03
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   0.813E+01 0.186E+02 -.189E+01   -.765E+01 -.178E+02 0.283E+01   -.477E+00 -.828E+00 -.892E+00   -.192E-02 -.276E-03 -.725E-03
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   0.755E+01 -.193E+02 -.980E+00   -.707E+01 0.184E+02 0.199E+01   -.457E+00 0.848E+00 -.935E+00   0.643E-03 -.277E-02 -.803E-03
   0.743E+01 0.189E+02 -.112E+01   -.699E+01 -.180E+02 0.211E+01   -.436E+00 -.866E+00 -.925E+00   -.780E-04 0.875E-03 -.507E-03
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   0.797E+01 0.186E+02 -.189E+01   -.751E+01 -.178E+02 0.279E+01   -.457E+00 -.819E+00 -.860E+00   -.892E-03 -.415E-03 0.949E-03
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   0.809E+01 0.188E+02 -.172E+01   -.759E+01 -.179E+02 0.267E+01   -.484E+00 -.837E+00 -.886E+00   -.158E-02 0.756E-03 0.585E-03
   0.815E+01 -.197E+02 -.623E+00   -.761E+01 0.188E+02 0.167E+01   -.499E+00 0.855E+00 -.976E+00   -.118E-02 0.104E-02 0.382E-03
   0.813E+01 0.186E+02 -.189E+01   -.765E+01 -.177E+02 0.283E+01   -.476E+00 -.828E+00 -.895E+00   -.175E-02 -.432E-03 -.102E-02
 -----------------------------------------------------------------------------------------------
   -.935E+02 0.235E-01 0.139E+03   -.837E-12 0.689E-12 -.437E-12   0.936E+02 -.141E-01 -.143E+03   -.179E+00 0.173E-03 0.157E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58625      3.58564      2.21062         0.021774      0.021296     -0.091430
      4.52326      1.78036      4.74221        -0.021568     -0.062876     -0.070610
      1.74488      3.58308      7.08347        -0.022741      0.036006     -0.075584
      4.67970      1.77952      9.61480        -0.009667     -0.052764     -0.048154
      1.90371      3.58540     11.95596        -0.001680      0.016048     -0.083400
      4.84100      1.78145     14.48893        -0.077470     -0.058886     -0.046463
      1.59035      8.94126      2.20561        -0.013111      0.019557     -0.044147
      4.52624      7.13976      4.74624        -0.034879     -0.025647     -0.068790
      1.74986      8.93978      7.07975        -0.047899      0.039902     -0.046034
      4.68384      7.13907      9.61695        -0.014178     -0.019632     -0.046015
      1.90714      8.94056     11.95419        -0.032670      0.023370     -0.064767
      4.84328      7.14040     14.49098        -0.047635     -0.041120     -0.044666
      1.58638     14.30088      2.20373        -0.008705      0.051113     -0.046070
      4.52254     12.49469      4.74780        -0.000121     -0.015521     -0.083104
      1.74765     14.29887      7.07778        -0.077222      0.060150     -0.044606
      4.67981     12.49441      9.62175         0.015117     -0.019786     -0.090114
      1.90450     14.29992     11.95048        -0.021630      0.065455     -0.069211
      4.83803     12.49691     14.49445        -0.017983     -0.033068     -0.075227
      7.29854      3.58564      2.41358         0.022057      0.022286     -0.091805
     10.23564      1.78036      4.94514        -0.021149     -0.063466     -0.070995
      7.45725      3.58314      7.28643        -0.023016      0.034031     -0.075471
     10.39205      1.77952      9.81770        -0.009884     -0.052120     -0.048016
      7.61607      3.58540     12.15882        -0.001937      0.016591     -0.082317
     10.55332      1.78146     14.69181        -0.077368     -0.059392     -0.044848
      7.30267      8.94127      2.40846        -0.013614      0.019201     -0.043452
     10.23861      7.13978      4.94910        -0.035362     -0.025475     -0.067311
      7.46215      8.93973      7.28264        -0.046678      0.042263     -0.045068
     10.39625      7.13911      9.81992        -0.015673     -0.020383     -0.046270
      7.61948      8.94056     12.15715        -0.033606      0.023614     -0.066173
     10.55561      7.14041     14.69384        -0.046558     -0.040684     -0.043583
      7.29875     14.30080      2.40667        -0.008798      0.052193     -0.045878
     10.23492     12.49469      4.95066         0.000206     -0.015716     -0.081048
      7.46002     14.29888      7.28078        -0.077927      0.059236     -0.046462
     10.39211     12.49443      9.82466         0.017742     -0.021146     -0.090584
      7.61680     14.29998     12.15337        -0.020388      0.063912     -0.068755
     10.55039     12.49692     14.69739        -0.017197     -0.034490     -0.075778
      1.46438      3.72059      3.98054         0.033490     -0.024484      0.071844
      1.57420      1.84855      1.82649         0.060818     -0.040688      0.012528
      4.23551      1.64538      1.64069        -0.003555     -0.007287      0.049621
      4.51846      3.51847      4.35644         0.035778     -0.001823      0.031543
     11.41490      0.53627      4.56272        -0.032699     -0.069966     -0.002425
      2.76904      4.82236      1.82079         0.011125      0.079159     -0.017166
      0.13516      4.21115      1.37187        -0.065439     -0.017017      0.011032
      3.06740      1.14873      3.90911        -0.023097      0.059678     -0.010966
      1.61878      3.71651      8.85323         0.036189     -0.022209      0.076217
      1.73442      1.84796      6.69768         0.020998     -0.059246     -0.010983
      4.39285      1.64347      6.51372         0.031370      0.001082      0.014476
      4.67343      3.51794      9.23290         0.034104      0.006045      0.032863
     11.57083      0.53566      9.43629        -0.018152     -0.061510     -0.020551
      2.92434      4.82158      6.69612         0.032017      0.068750     -0.036526
      0.29124      4.21032      6.24680        -0.051524     -0.027316     -0.002322
      3.22632      1.15179      8.77854        -0.044443      0.048583      0.029684
      1.77914      3.72054     13.72547         0.049472     -0.025504      0.065596
      1.89206      1.84940     11.57024         0.070176     -0.068328      0.014686
      4.55398      1.64377     11.38687        -0.010438     -0.005724      0.036151
      4.83579      3.51720     14.10517         0.008402      0.044189      0.006727
     11.72881      0.53750     14.31184         0.015544     -0.054706     -0.048732
      3.08496      4.82201     11.56746         0.029214      0.081308     -0.025604
      0.44996      4.21209     11.12127        -0.064519     -0.021400     -0.025496
      3.38489      1.15176     13.65454        -0.033105      0.056148     -0.015443
      1.46674      9.07310      3.98005         0.009472     -0.006433      0.002065
      1.58332      7.20265      1.82328         0.052096     -0.003414      0.022164
      4.24449      7.00780      1.64507        -0.016423     -0.000103      0.033010
      4.51958      8.87793      4.36116         0.031182     -0.004642      0.019774
     11.41957      5.89876      4.56657        -0.011390     -0.019330     -0.013941
      2.77099     10.18327      1.82431        -0.015566      0.016037     -0.017342
      0.13896      9.57837      1.37179        -0.040454     -0.036438      0.008729
      3.07465      6.50044      3.91119        -0.020317      0.052468     -0.020049
      1.62531      9.07236      8.85311        -0.010452     -0.000400      0.033825
      1.74173      7.20377      6.69755         0.013170     -0.044266     -0.000468
      4.39942      7.00718      6.52002         0.019913      0.005765     -0.000105
      4.67686      8.87799      9.23452         0.047223     -0.006894      0.021587
     11.57698      5.89687      9.43862        -0.018646     -0.013162     -0.015968
      2.92908     10.18067      6.69916         0.011201      0.025343     -0.038962
      0.29895      9.57803      6.24489        -0.037478     -0.040832     -0.002062
      3.23220      6.50194      8.78294        -0.034806      0.038191      0.014712
      1.78060      9.07305     13.72808         0.018201     -0.005961     -0.000060
      1.90046      7.20223     11.56962         0.031590      0.005490      0.019173
      4.55994      7.00728     11.39155         0.010265      0.006212     -0.002751
      4.83507      8.87639     14.10841         0.015789      0.043996      0.002923
     11.73521      5.89963     14.31344         0.008370     -0.025393     -0.040226
      3.08810     10.18159     11.57174        -0.011618      0.014977     -0.015603
      0.45560      9.57981     11.11921        -0.019549     -0.052197     -0.017274
      3.39239      6.50203     13.65615        -0.037396      0.040001     -0.001055
      1.46060     14.43664      3.97585        -0.011481      0.005069      0.036816
      1.58036     12.56250      1.82175         0.032112     -0.006773      0.030366
      4.23799     12.36334      1.64493         0.035652      0.021311      0.073170
      4.51080     14.23085      4.36227         0.072698      0.067074      0.015066
     11.41633     11.25820      4.56218         0.029202     -0.081001     -0.025329
      2.76500     15.54470      1.82204        -0.015250      0.059589     -0.019917
      0.13315     14.92874      1.36760        -0.046636     -0.046530      0.031445
      3.06903     11.86791      3.91277        -0.064103      0.021417     -0.023012
      1.61676     14.43509      8.84927        -0.005058      0.006686      0.043283
      1.74242     12.56289      6.69389         0.009199     -0.038544      0.008636
      4.39810     12.35956      6.51743         0.051191      0.025660      0.062856
      4.66772     14.23134      9.23813         0.059609      0.046370      0.010412
     11.57458     11.25785      9.43483         0.016684     -0.078050     -0.020067
      2.92342     15.54289      6.69738         0.010387      0.051638     -0.045079
      0.29119     14.92864      6.24360        -0.028104     -0.056574     -0.013932
      3.22861     11.86891      8.78311        -0.067044      0.016912      0.010311
      1.77389     14.43698     13.72210         0.030790     -0.000505      0.012442
      1.89969     12.56187     11.56447         0.036134      0.003124      0.029965
      4.55786     12.35940     11.39160         0.037170      0.026010      0.072852
      4.82787     14.23247     14.10930         0.020491      0.052690     -0.011018
     11.73021     11.25847     14.30968         0.027644     -0.066025     -0.033654
      3.08378     15.54404     11.56773        -0.033258      0.066201     -0.001328
      0.44863     14.93194     11.11760        -0.023925     -0.059758     -0.011016
      3.38434     11.86961     13.65776        -0.048450      0.029072      0.000965
      7.17669      3.72057      4.18354         0.034108     -0.024460      0.070704
      7.28649      1.84849      2.02940         0.061726     -0.039703      0.013138
      9.94794      1.64536      1.84363        -0.004820     -0.007546      0.049227
     10.23077      3.51849      4.55926         0.037458     -0.002173      0.032555
      5.70248      0.53632      4.35981        -0.031466     -0.071185     -0.002529
      8.48143      4.82235      2.02369         0.009912      0.078771     -0.016646
      5.84750      4.21113      1.57474        -0.065232     -0.017076      0.011490
      8.77977      1.14868      4.11208        -0.023177      0.059718     -0.012313
      7.33111      3.71653      9.05624         0.037610     -0.023041      0.074878
      7.44682      1.84793      6.90065         0.019977     -0.057274     -0.011181
     10.10521      1.64343      6.71663         0.030695      0.000688      0.014597
     10.38582      3.51796      9.43581         0.034214      0.006179      0.032854
      5.85847      0.53562      9.23335        -0.018747     -0.060680     -0.020607
      8.63673      4.82161      6.89905         0.031928      0.068268     -0.036471
      6.00359      4.21032      6.44974        -0.051000     -0.027355     -0.000369
      8.93868      1.15176      8.98143        -0.044303      0.048536      0.031076
      7.49149      3.72057     13.92842         0.050231     -0.026046      0.063293
      7.60433      1.84937     11.77310         0.070458     -0.067591      0.014950
     10.26628      1.64379     11.58977        -0.010362     -0.005453      0.036409
     10.54812      3.51720     14.30819         0.008999      0.045262      0.006583
      6.01650      0.53750     14.10892         0.015654     -0.055355     -0.048350
      8.79738      4.82205     11.77039         0.028354      0.079082     -0.025813
      6.16227      4.21217     11.32421        -0.063890     -0.021810     -0.025479
      9.09719      1.15184     13.85745        -0.033309      0.056365     -0.015023
      7.17902      9.07313      4.18290         0.010691     -0.007212      0.001327
      7.29560      7.20264      2.02625         0.051970     -0.003345      0.021455
      9.95683      7.00783      1.84795        -0.017104     -0.000104      0.032676
     10.23197      8.87800      4.56409         0.031380     -0.005416      0.019968
      5.70723      5.89879      4.36372        -0.011320     -0.019877     -0.014107
      8.48333     10.18322      2.02721        -0.014649      0.016380     -0.017182
      5.85126      9.57838      1.57464        -0.040110     -0.036721      0.010733
      8.78697      6.50043      4.11410        -0.019593      0.052965     -0.019953
      7.33762      9.07244      9.05607        -0.009597     -0.000856      0.031695
      7.45410      7.20375      6.90042         0.013865     -0.044999     -0.000023
     10.11183      7.00717      6.72298         0.020272      0.006067     -0.002269
     10.38914      8.87795      9.43748         0.048629     -0.004745      0.021698
      5.86464      5.89680      9.23566        -0.020097     -0.011250     -0.015748
      8.64150     10.18060      6.90204         0.010057      0.027063     -0.037864
      6.01126      9.57805      6.44776        -0.037149     -0.041106     -0.002633
      8.94464      6.50196      8.98589        -0.035438      0.038055      0.013727
      7.49284      9.07310     13.93102         0.020549     -0.006964     -0.001030
      7.61288      7.20220     11.77253         0.030339      0.007039      0.019095
     10.27230      7.00725     11.59446         0.010195      0.006336     -0.001561
     10.54746      8.87645     14.31131         0.016100      0.043550      0.003056
      6.02285      5.89964     14.11052         0.008621     -0.025228     -0.040327
      8.80047     10.18158     11.77465        -0.011796      0.015172     -0.015010
      6.16789      9.57985     11.32210        -0.018079     -0.052635     -0.014902
      9.10473      6.50201     13.85909        -0.037659      0.040108     -0.000985
      7.17297     14.43661      4.17883        -0.012296      0.005651      0.036249
      7.29284     12.56240      2.02471         0.031898     -0.006294      0.030524
      9.95039     12.36330      1.84782         0.035540      0.020851      0.074844
     10.22321     14.23078      4.56523         0.070864      0.068016      0.013714
      5.70401     11.25817      4.35919         0.027638     -0.079785     -0.024643
      8.47738     15.54468      2.02497        -0.015862      0.059598     -0.019507
      5.84547     14.92872      1.57052        -0.045449     -0.047094      0.032354
      8.78143     11.86793      4.11577        -0.065094      0.020470     -0.024503
      7.32903     14.43510      9.05217        -0.003726      0.006165      0.044326
      7.45474     12.56291      6.89683         0.009801     -0.038926      0.008676
     10.11050     12.35955      6.72030         0.050790      0.025809      0.063200
     10.38005     14.23139      9.44098         0.060937      0.046286      0.011290
      5.86212     11.25785      9.23194         0.018697     -0.077739     -0.021316
      8.63572     15.54287      6.90030         0.011171      0.051405     -0.045365
      6.00358     14.92866      6.44657        -0.028960     -0.056163     -0.014807
      8.94096     11.86888      8.98601        -0.067168      0.016970      0.009176
      7.48631     14.43699     13.92503         0.030695     -0.000612      0.012050
      7.61201     12.56183     11.76735         0.036939      0.004461      0.030589
     10.27025     12.35940     11.59450         0.035900      0.025487      0.073427
     10.54022     14.23241     14.31224         0.020358      0.054147     -0.010990
      6.01779     11.25841     14.10674         0.027562     -0.064860     -0.034022
      8.79618     15.54407     11.77071        -0.034144      0.065378     -0.001426
      6.16098     14.93196     11.32048        -0.024047     -0.059633     -0.010070
      9.09674     11.86961     13.86069        -0.048899      0.028805      0.001087
     11.54192      4.36038      5.05743        -0.007920     -0.000853      0.019210
      2.88877      1.00368      2.31288         0.013402     -0.006869      0.038104
     11.69818      4.35916      9.93146        -0.004026      0.002749      0.021003
      3.04661      1.00156      7.18393         0.027198      0.021239      0.048153
     11.85801      4.36191     14.80247         0.010407     -0.017548      0.035341
      3.20587      1.00378     12.05862         0.024170     -0.008788      0.035782
     11.54609      9.72019      5.05439         0.002627     -0.003442      0.040226
      2.89831      6.36069      2.31381         0.003018     -0.007975      0.045472
     11.70422      9.71968      9.92775        -0.001968      0.005758      0.047179
      3.05413      6.35907      7.18693         0.016520      0.015874      0.053880
     11.85995      9.72105     14.80097         0.016001     -0.014993      0.049685
      3.21460      6.35998     12.05981         0.002777      0.005612      0.040737
     11.53708     15.07638      5.05344         0.023824      0.011834      0.036851
      2.89245     11.72094      2.31714        -0.000918     -0.000958      0.022587
     11.69449     15.07663      9.92717         0.016671      0.008368      0.037815
      3.05225     11.71827      7.18845         0.009196      0.018189      0.035465
     11.85239     15.07891     14.79832         0.026741     -0.025449      0.045722
      3.21074     11.71982     12.06254        -0.012138      0.001072      0.021219
      5.82956      4.36039      4.85457        -0.007219     -0.000470      0.018353
      8.60112      1.00369      2.51580         0.013920     -0.007490      0.038485
      5.98581      4.35912      9.72852        -0.004698      0.003524      0.022663
      8.75894      1.00149      7.38688         0.028725      0.022891      0.046877
      6.14564      4.36190     14.59949         0.011048     -0.017682      0.034781
      8.91816      1.00384     12.26155         0.024267     -0.009216      0.034716
      5.83369      9.72014      4.85139         0.002353     -0.002016      0.041833
      8.61064      6.36071      2.51670         0.003903     -0.008881      0.045755
      5.99186      9.71974      9.72484        -0.001624      0.003364      0.047281
      8.76654      6.35909      7.38986         0.015967      0.016660      0.054569
      6.14753      9.72104     14.59803         0.014508     -0.014806      0.049437
      8.92695      6.35996     12.26276         0.004072      0.006187      0.040199
      5.82474     15.07644      4.85055         0.022859      0.009875      0.036004
      8.60492     11.72083      2.52013        -0.001852      0.000306      0.021899
      5.98210     15.07660      9.72422         0.016826      0.009674      0.038097
      8.76463     11.71832      7.39132         0.008816      0.014699      0.035482
      6.14010     15.07888     14.59540         0.025881     -0.024413      0.045387
      8.92309     11.71983     12.26550        -0.011916      0.001318      0.019204
 -----------------------------------------------------------------------------------
    total drift:                               -0.066782      0.009605     -4.495041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.05299010 eV

  energy  without entropy=    -2068.05299010  energy(sigma->0) =    -2068.05299010

 d Force = 0.4072801E-01[ 0.186E-01, 0.628E-01]  d Energy = 0.3982491E-01 0.903E-03
 d Force =-0.1766292E+02[-0.176E+02,-0.178E+02]  d Ewald  =-0.6848601E+01-0.108E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8988: real time      2.9005


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.039825  1 .order   -0.041422   -0.065000   -0.017843
  (g-gl).g = 0.127E+00      g.g   = 0.122E+00  gl.gl    = 0.173E+00
 g(Force)  = 0.116E+00   g(Stress)= 0.624E-02 ortho     =-0.539E-02
 gamma     =   0.73597
 trial     =   0.54928
 opt step  =   0.85289  (harmonic =   0.75711) maximal distance =0.01270461
 next E    = -2068.057652   (d E  =  -0.04449)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.1197
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23630.98 KBytes
  max/ min on nodes  :       5908.06       5907.45

    ORTHCH:  cpu time      0.8659: real time      0.8666
     LOOP+:  cpu time    132.6732: real time    132.9696


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1105: real time      1.1110
    SETDIJ:  cpu time      1.7447: real time      1.7456
     EDDAV:  cpu time     12.7555: real time     12.7662
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.3605: real time      0.3605
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.9753: real time     15.9875

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.4100218E-01  (-0.8360611E+00)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4253399 magnetization     101.1053999

 Broyden mixing:
  rms(total) = 0.14782E+00    rms(broyden)= 0.14753E+00
  rms(prec ) = 0.14958E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29108.24819094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.51084120
  PAW double counting   =    189807.20273413  -190682.48386062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7939.50488341
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.01192685 eV

  energy without entropy =    -2068.01192685  energy(sigma->0) =    -2068.01192685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1311: real time      1.1476
    SETDIJ:  cpu time      1.7577: real time      1.7586
    EDDIAG:  cpu time      2.3683: real time      2.3710
  RMM-DIIS:  cpu time      8.4862: real time      8.4940
    ORTHCH:  cpu time      0.6928: real time      0.6938
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3560: real time      0.3560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.7941: real time     14.8231

 eigenvalue-minimisations  :  3612
 total energy-change (2. order) :-0.2996622E-01  (-0.1847938E-01)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.3692386 magnetization     101.1002558

 Broyden mixing:
  rms(total) = 0.93907E-01    rms(broyden)= 0.93876E-01
  rms(prec ) = 0.95524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29105.04567823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.19524756
  PAW double counting   =    189762.60131701  -190638.17782211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.12639008
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.04189306 eV

  energy without entropy =    -2068.04189306  energy(sigma->0) =    -2068.04189306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1246: real time      1.1415
    SETDIJ:  cpu time      1.7542: real time      1.7551
    EDDIAG:  cpu time      2.3506: real time      2.3522
  RMM-DIIS:  cpu time      8.7407: real time      8.7487
    ORTHCH:  cpu time      0.6847: real time      0.6858
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3468: real time      0.3468
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0038: real time     15.0324

 eigenvalue-minimisations  :  3756
 total energy-change (2. order) :-0.8586244E-02  (-0.3607867E-02)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4649271 magnetization     101.0818132

 Broyden mixing:
  rms(total) = 0.65624E-01    rms(broyden)= 0.65602E-01
  rms(prec ) = 0.67239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5669
  0.7219  0.4119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29103.62569522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.17578324
  PAW double counting   =    189752.66774326  -190627.93099419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.84874919
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05047931 eV

  energy without entropy =    -2068.05047931  energy(sigma->0) =    -2068.05047931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1242: real time      1.1393
    SETDIJ:  cpu time      1.7562: real time      1.7570
    EDDIAG:  cpu time      2.4019: real time      2.4037
  RMM-DIIS:  cpu time      8.9941: real time      9.0023
    ORTHCH:  cpu time      0.7028: real time      0.7036
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3508: real time      0.3508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.3324: real time     15.3591

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.9534683E-04  (-0.7015777E-03)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4012028 magnetization     101.0959523

 Broyden mixing:
  rms(total) = 0.39463E-01    rms(broyden)= 0.39442E-01
  rms(prec ) = 0.40543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  1.0566  0.6583  0.3358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29103.48108272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03596953
  PAW double counting   =    189754.02427068  -190629.51663455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.62453038
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05057465 eV

  energy without entropy =    -2068.05057465  energy(sigma->0) =    -2068.05057465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1204: real time      1.1358
    SETDIJ:  cpu time      1.7505: real time      1.7514
    EDDIAG:  cpu time      2.4049: real time      2.4070
  RMM-DIIS:  cpu time      8.4793: real time      8.4872
    ORTHCH:  cpu time      0.6973: real time      0.6982
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3569: real time      0.3569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8121: real time     14.8392

 eigenvalue-minimisations  :  3603
 total energy-change (2. order) :-0.4664830E-04  (-0.2264357E-03)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4343432 magnetization     101.0907890

 Broyden mixing:
  rms(total) = 0.22354E-01    rms(broyden)= 0.22326E-01
  rms(prec ) = 0.22837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8647
  1.6564  0.8606  0.6216  0.3203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29103.08228802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.09596393
  PAW double counting   =    189756.32735972  -190631.73795140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.16513832
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05062130 eV

  energy without entropy =    -2068.05062130  energy(sigma->0) =    -2068.05062130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1417: real time      1.1577
    SETDIJ:  cpu time      1.7561: real time      1.7570
    EDDIAG:  cpu time      2.4199: real time      2.4217
  RMM-DIIS:  cpu time      8.2531: real time      8.2611
    ORTHCH:  cpu time      0.6934: real time      0.6934
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3485: real time      0.3490
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6153: real time     14.6426

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) :-0.6742863E-04  (-0.1068453E-03)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4248417 magnetization     101.0922769

 Broyden mixing:
  rms(total) = 0.10767E-01    rms(broyden)= 0.10716E-01
  rms(prec ) = 0.10840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9549
  1.8617  1.2959  0.7103  0.5897  0.3168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29103.22344414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07507880
  PAW double counting   =    189762.03141815  -190637.47004836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.97512597
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05068873 eV

  energy without entropy =    -2068.05068873  energy(sigma->0) =    -2068.05068873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1399
    SETDIJ:  cpu time      1.7549: real time      1.7557
    EDDIAG:  cpu time      2.3594: real time      2.3616
  RMM-DIIS:  cpu time      6.8276: real time      6.8338
    ORTHCH:  cpu time      0.7467: real time      0.7475
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.8117: real time     12.8393

 eigenvalue-minimisations  :  2557
 total energy-change (2. order) :-0.6414541E-04  (-0.2671201E-04)
 number of electron    1296.0000182 magnetization     144.0000031
 augmentation part      230.4248417 magnetization     101.0922769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.70784438
  Ewald energy   TEWEN  =    -60086.49844616
  -Hartree energ DENC   =    -29103.34129212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08150574
  PAW double counting   =    189764.21756836  -190639.68581987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.83414777
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05075288 eV

  energy without entropy =    -2068.05075288  energy(sigma->0) =    -2068.05075288


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7015       2 -54.7012       3 -54.7043       4 -54.7022       5 -54.6997
       6 -54.7008       7 -54.7034       8 -54.7024       9 -54.7042      10 -54.7037
      11 -54.7025      12 -54.7038      13 -54.7023      14 -54.7001      15 -54.7012
      16 -54.7019      17 -54.7010      18 -54.7044      19 -54.7015      20 -54.7010
      21 -54.7046      22 -54.7021      23 -54.6998      24 -54.7007      25 -54.7035
      26 -54.7024      27 -54.7040      28 -54.7033      29 -54.7024      30 -54.7037
      31 -54.7026      32 -54.7001      33 -54.7014      34 -54.7019      35 -54.7012
      36 -54.7044      37 -77.0238      38 -76.9570      39 -77.0186      40 -76.9603
      41 -77.2674      42 -77.2693      43 -76.8680      44 -76.8593      45 -77.0221
      46 -76.9609      47 -77.0109      48 -76.9597      49 -77.2666      50 -77.2755
      51 -76.8779      52 -76.8635      53 -77.0129      54 -76.9603      55 -77.0138
      56 -76.9643      57 -77.2780      58 -77.2727      59 -76.8800      60 -76.8665
      61 -77.0052      62 -76.9513      63 -77.0172      64 -76.9494      65 -77.2708
      66 -77.2695      67 -76.8739      68 -76.8673      69 -77.0183      70 -76.9671
      71 -77.0102      72 -76.9504      73 -77.2688      74 -77.2741      75 -76.8740
      76 -76.8712      77 -77.0092      78 -76.9491      79 -77.0047      80 -76.9665
      81 -77.2723      82 -77.2708      83 -76.8677      84 -76.8744      85 -77.0140
      86 -76.9592      87 -77.0209      88 -76.9609      89 -77.2725      90 -77.2673
      91 -76.8643      92 -76.8801      93 -77.0176      94 -76.9649      95 -77.0141
      96 -76.9565      97 -77.2704      98 -77.2773      99 -76.8667     100 -76.8680
     101 -77.0102     102 -76.9610     103 -77.0229     104 -76.9592     105 -77.2744
     106 -77.2677     107 -76.8591     108 -76.8783     109 -77.0239     110 -76.9567
     111 -77.0185     112 -76.9606     113 -77.2683     114 -77.2684     115 -76.8685
     116 -76.8592     117 -77.0214     118 -76.9598     119 -77.0109     120 -76.9590
     121 -77.2667     122 -77.2756     123 -76.8781     124 -76.8636     125 -77.0122
     126 -76.9598     127 -77.0140     128 -76.9642     129 -77.2785     130 -77.2723
     131 -76.8801     132 -76.8677     133 -77.0053     134 -76.9505     135 -77.0177
     136 -76.9490     137 -77.2715     138 -77.2695     139 -76.8744     140 -76.8673
     141 -77.0185     142 -76.9670     143 -77.0106     144 -76.9496     145 -77.2694
     146 -77.2726     147 -76.8739     148 -76.8723     149 -77.0093     150 -76.9477
     151 -77.0047     152 -76.9664     153 -77.2726     154 -77.2700     155 -76.8686
     156 -76.8751     157 -77.0140     158 -76.9598     159 -77.0219     160 -76.9611
     161 -77.2719     162 -77.2670     163 -76.8650     164 -76.8806     165 -77.0179
     166 -76.9651     167 -77.0136     168 -76.9576     169 -77.2714     170 -77.2782
     171 -76.8674     172 -76.8684     173 -77.0101     174 -76.9606     175 -77.0241
     176 -76.9597     177 -77.2747     178 -77.2677     179 -76.8593     180 -76.8791
     181 -89.9427     182 -89.9444     183 -89.9440     184 -89.9441     185 -89.9496
     186 -89.9471     187 -89.9450     188 -89.9473     189 -89.9459     190 -89.9429
     191 -89.9426     192 -89.9441     193 -89.9467     194 -89.9441     195 -89.9455
     196 -89.9492     197 -89.9436     198 -89.9410     199 -89.9419     200 -89.9450
     201 -89.9438     202 -89.9436     203 -89.9491     204 -89.9464     205 -89.9449
     206 -89.9467     207 -89.9449     208 -89.9420     209 -89.9416     210 -89.9435
     211 -89.9480     212 -89.9447     213 -89.9451     214 -89.9501     215 -89.9435
     216 -89.9414



 E-fermi :   1.2184     XC(G=0): -10.3039     alpha+bet : -9.3204

 Fermi energy:         1.2184354402

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7036      1.00000
      2     -19.5550      1.00000
      3     -19.5471      1.00000
      4     -19.5340      1.00000
      5     -19.5313      1.00000
      6     -19.4606      1.00000
      7     -19.4605      1.00000
      8     -19.4104      1.00000
      9     -19.4090      1.00000
     10     -19.4058      1.00000
     11     -19.4035      1.00000
     12     -19.4032      1.00000
     13     -19.3995      1.00000
     14     -19.3866      1.00000
     15     -19.3865      1.00000
     16     -19.3802      1.00000
     17     -19.3801      1.00000
     18     -19.3457      1.00000
     19     -19.3454      1.00000
     20     -19.3187      1.00000
     21     -19.3182      1.00000
     22     -19.3124      1.00000
     23     -19.3121      1.00000
     24     -19.2839      1.00000
     25     -19.2835      1.00000
     26     -19.2763      1.00000
     27     -19.2762      1.00000
     28     -19.2622      1.00000
     29     -19.2550      1.00000
     30     -19.2528      1.00000
     31     -19.2518      1.00000
     32     -19.2397      1.00000
     33     -19.2386      1.00000
     34     -19.2353      1.00000
     35     -19.2308      1.00000
     36     -19.1915      1.00000
     37     -18.3844      1.00000
     38     -18.3809      1.00000
     39     -18.3742      1.00000
     40     -18.3722      1.00000
     41     -18.3681      1.00000
     42     -18.3635      1.00000
     43     -18.3115      1.00000
     44     -18.3010      1.00000
     45     -18.3005      1.00000
     46     -18.2988      1.00000
     47     -18.2987      1.00000
     48     -18.2903      1.00000
     49     -18.2901      1.00000
     50     -18.2883      1.00000
     51     -18.2880      1.00000
     52     -18.2798      1.00000
     53     -18.2794      1.00000
     54     -18.2777      1.00000
     55     -18.2776      1.00000
     56     -18.2584      1.00000
     57     -18.2534      1.00000
     58     -18.2194      1.00000
     59     -18.2178      1.00000
     60     -18.2175      1.00000
     61     -18.2173      1.00000
     62     -18.2135      1.00000
     63     -18.2129      1.00000
     64     -18.1874      1.00000
     65     -18.1868      1.00000
     66     -18.1668      1.00000
     67     -18.1668      1.00000
     68     -18.1199      1.00000
     69     -18.1166      1.00000
     70     -18.0995      1.00000
     71     -18.0967      1.00000
     72     -18.0837      1.00000
     73     -18.0835      1.00000
     74     -18.0614      1.00000
     75     -18.0578      1.00000
     76     -18.0578      1.00000
     77     -18.0557      1.00000
     78     -18.0554      1.00000
     79     -18.0360      1.00000
     80     -18.0336      1.00000
     81     -18.0321      1.00000
     82     -18.0248      1.00000
     83     -18.0209      1.00000
     84     -18.0154      1.00000
     85     -18.0151      1.00000
     86     -18.0113      1.00000
     87     -18.0078      1.00000
     88     -18.0069      1.00000
     89     -18.0057      1.00000
     90     -18.0018      1.00000
     91     -18.0015      1.00000
     92     -18.0002      1.00000
     93     -18.0000      1.00000
     94     -17.9964      1.00000
     95     -17.9961      1.00000
     96     -17.9847      1.00000
     97     -17.9811      1.00000
     98     -17.9782      1.00000
     99     -17.9775      1.00000
    100     -17.9773      1.00000
    101     -17.9741      1.00000
    102     -17.9733      1.00000
    103     -17.9731      1.00000
    104     -17.9675      1.00000
    105     -17.9661      1.00000
    106     -17.9654      1.00000
    107     -17.9594      1.00000
    108     -17.9564      1.00000
    109     -17.9557      1.00000
    110     -17.9554      1.00000
    111     -17.9520      1.00000
    112     -17.9519      1.00000
    113     -17.9423      1.00000
    114     -17.9398      1.00000
    115     -17.9384      1.00000
    116     -17.9354      1.00000
    117     -17.9335      1.00000
    118     -17.9264      1.00000
    119     -17.9250      1.00000
    120     -17.9241      1.00000
    121     -17.9230      1.00000
    122     -17.9214      1.00000
    123     -17.9211      1.00000
    124     -17.9199      1.00000
    125     -17.9195      1.00000
    126     -17.9185      1.00000
    127     -17.9183      1.00000
    128     -17.9133      1.00000
    129     -17.9130      1.00000
    130     -17.9129      1.00000
    131     -17.9114      1.00000
    132     -17.9092      1.00000
    133     -17.9037      1.00000
    134     -17.9035      1.00000
    135     -17.9010      1.00000
    136     -17.8814      1.00000
    137     -17.8811      1.00000
    138     -17.8756      1.00000
    139     -17.8750      1.00000
    140     -17.8689      1.00000
    141     -17.8688      1.00000
    142     -17.8643      1.00000
    143     -17.8588      1.00000
    144     -17.8288      1.00000
    145      -6.8908      1.00000
    146      -6.8878      1.00000
    147      -6.8390      1.00000
    148      -6.8349      1.00000
    149      -6.8342      1.00000
    150      -6.8341      1.00000
    151      -6.8177      1.00000
    152      -6.7839      1.00000
    153      -6.7837      1.00000
    154      -6.7829      1.00000
    155      -6.7797      1.00000
    156      -6.7418      1.00000
    157      -6.7415      1.00000
    158      -6.7374      1.00000
    159      -6.7374      1.00000
    160      -6.7369      1.00000
    161      -6.7368      1.00000
    162      -6.7312      1.00000
    163      -6.7304      1.00000
    164      -6.7294      1.00000
    165      -6.7256      1.00000
    166      -6.7040      1.00000
    167      -6.7013      1.00000
    168      -6.6842      1.00000
    169      -6.6841      1.00000
    170      -6.6829      1.00000
    171      -6.6826      1.00000
    172      -6.6822      1.00000
    173      -6.6507      1.00000
    174      -6.6507      1.00000
    175      -6.5836      1.00000
    176      -6.5835      1.00000
    177      -6.5809      1.00000
    178      -6.5806      1.00000
    179      -6.5764      1.00000
    180      -6.5726      1.00000
    181      -5.6881      1.00000
    182      -5.6879      1.00000
    183      -5.6864      1.00000
    184      -5.6861      1.00000
    185      -5.6141      1.00000
    186      -5.6106      1.00000
    187      -5.5730      1.00000
    188      -5.5720      1.00000
    189      -5.5714      1.00000
    190      -5.5688      1.00000
    191      -5.5364      1.00000
    192      -5.5361      1.00000
    193      -5.4863      1.00000
    194      -5.4827      1.00000
    195      -5.4810      1.00000
    196      -5.4782      1.00000
    197      -5.4745      1.00000
    198      -5.4744      1.00000
    199      -5.4725      1.00000
    200      -5.4721      1.00000
    201      -5.4577      1.00000
    202      -5.4572      1.00000
    203      -5.4564      1.00000
    204      -5.4561      1.00000
    205      -5.4429      1.00000
    206      -5.4419      1.00000
    207      -5.4408      1.00000
    208      -5.4405      1.00000
    209      -5.4362      1.00000
    210      -5.4343      1.00000
    211      -5.4266      1.00000
    212      -5.4226      1.00000
    213      -5.4224      1.00000
    214      -5.4155      1.00000
    215      -5.4123      1.00000
    216      -5.4119      1.00000
    217      -5.4113      1.00000
    218      -5.4054      1.00000
    219      -5.4052      1.00000
    220      -5.3813      1.00000
    221      -5.3809      1.00000
    222      -5.3780      1.00000
    223      -5.3778      1.00000
    224      -5.3593      1.00000
    225      -5.3457      1.00000
    226      -5.3454      1.00000
    227      -5.3160      1.00000
    228      -5.3159      1.00000
    229      -5.3137      1.00000
    230      -5.3117      1.00000
    231      -5.2982      1.00000
    232      -5.2945      1.00000
    233      -5.2295      1.00000
    234      -5.2107      1.00000
    235      -5.2047      1.00000
    236      -5.1975      1.00000
    237      -5.1909      1.00000
    238      -5.1760      1.00000
    239      -5.1754      1.00000
    240      -5.1736      1.00000
    241      -5.1736      1.00000
    242      -5.1448      1.00000
    243      -5.1445      1.00000
    244      -5.1401      1.00000
    245      -5.1399      1.00000
    246      -5.1066      1.00000
    247      -5.1065      1.00000
    248      -5.0965      1.00000
    249      -5.0961      1.00000
    250      -5.0953      1.00000
    251      -5.0950      1.00000
    252      -5.0913      1.00000
    253      -5.0653      1.00000
    254      -5.0600      1.00000
    255      -5.0156      1.00000
    256      -5.0153      1.00000
    257      -5.0123      1.00000
    258      -5.0123      1.00000
    259      -5.0016      1.00000
    260      -4.9910      1.00000
    261      -4.9907      1.00000
    262      -4.9811      1.00000
    263      -4.9807      1.00000
    264      -4.9578      1.00000
    265      -4.9570      1.00000
    266      -4.9534      1.00000
    267      -4.9524      1.00000
    268      -4.9293      1.00000
    269      -4.9293      1.00000
    270      -4.9272      1.00000
    271      -4.9226      1.00000
    272      -4.9225      1.00000
    273      -4.9225      1.00000
    274      -4.9186      1.00000
    275      -4.9183      1.00000
    276      -4.8837      1.00000
    277      -4.8825      1.00000
    278      -4.8705      1.00000
    279      -4.8688      1.00000
    280      -4.8655      1.00000
    281      -4.8640      1.00000
    282      -4.8637      1.00000
    283      -4.8596      1.00000
    284      -4.7763      1.00000
    285      -4.7143      1.00000
    286      -4.7141      1.00000
    287      -4.7131      1.00000
    288      -4.7129      1.00000
    289      -4.6158      1.00000
    290      -4.6132      1.00000
    291      -4.6117      1.00000
    292      -4.6107      1.00000
    293      -4.5623      1.00000
    294      -4.5622      1.00000
    295      -4.5602      1.00000
    296      -4.5601      1.00000
    297      -4.5268      1.00000
    298      -4.5249      1.00000
    299      -4.4939      1.00000
    300      -4.4938      1.00000
    301      -4.4915      1.00000
    302      -4.4914      1.00000
    303      -4.4880      1.00000
    304      -4.4844      1.00000
    305      -4.4819      1.00000
    306      -4.4795      1.00000
    307      -4.4562      1.00000
    308      -4.4558      1.00000
    309      -4.4524      1.00000
    310      -4.4523      1.00000
    311      -4.4452      1.00000
    312      -4.4451      1.00000
    313      -4.3763      1.00000
    314      -4.3699      1.00000
    315      -4.3670      1.00000
    316      -4.3626      1.00000
    317      -4.3625      1.00000
    318      -4.3430      1.00000
    319      -4.3388      1.00000
    320      -4.2935      1.00000
    321      -4.2880      1.00000
    322      -4.2687      1.00000
    323      -4.2685      1.00000
    324      -4.2663      1.00000
    325      -4.2660      1.00000
    326      -4.2602      1.00000
    327      -4.2011      1.00000
    328      -4.1991      1.00000
    329      -4.1989      1.00000
    330      -4.1959      1.00000
    331      -4.1927      1.00000
    332      -4.1524      1.00000
    333      -4.1522      1.00000
    334      -4.1511      1.00000
    335      -4.1510      1.00000
    336      -4.1498      1.00000
    337      -4.1480      1.00000
    338      -4.1206      1.00000
    339      -4.1205      1.00000
    340      -4.1190      1.00000
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    896      12.2983      0.00000
 Fermi energy:         1.2184354402

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4711      1.00000
      2     -19.3185      1.00000
      3     -19.3109      1.00000
      4     -19.2994      1.00000
      5     -19.2970      1.00000
      6     -19.2220      1.00000
      7     -19.2220      1.00000
      8     -19.1713      1.00000
      9     -19.1698      1.00000
     10     -19.1674      1.00000
     11     -19.1670      1.00000
     12     -19.1669      1.00000
     13     -19.1610      1.00000
     14     -19.1415      1.00000
     15     -19.1414      1.00000
     16     -19.1352      1.00000
     17     -19.1351      1.00000
     18     -19.1078      1.00000
     19     -19.1074      1.00000
     20     -19.0762      1.00000
     21     -19.0756      1.00000
     22     -19.0703      1.00000
     23     -19.0700      1.00000
     24     -19.0391      1.00000
     25     -19.0386      1.00000
     26     -19.0317      1.00000
     27     -19.0315      1.00000
     28     -19.0169      1.00000
     29     -19.0132      1.00000
     30     -18.9952      1.00000
     31     -18.9915      1.00000
     32     -18.9874      1.00000
     33     -18.9858      1.00000
     34     -18.9834      1.00000
     35     -18.9790      1.00000
     36     -18.9410      1.00000
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    625       2.9513      0.00000
    626       2.9524      0.00000
    627       2.9525      0.00000
    628       2.9529      0.00000
    629       2.9599      0.00000
    630       2.9612      0.00000
    631       2.9672      0.00000
    632       3.0264      0.00000
    633       3.0264      0.00000
    634       3.0265      0.00000
    635       3.0266      0.00000
    636       3.0281      0.00000
    637       3.0283      0.00000
    638       3.0307      0.00000
    639       3.0308      0.00000
    640       3.0325      0.00000
    641       3.0326      0.00000
    642       3.0513      0.00000
    643       3.0514      0.00000
    644       3.0604      0.00000
    645       3.0634      0.00000
    646       3.1191      0.00000
    647       3.1519      0.00000
    648       3.1521      0.00000
    649       3.2532      0.00000
    650       3.3013      0.00000
    651       3.3025      0.00000
    652       3.3310      0.00000
    653       3.3315      0.00000
    654       3.3486      0.00000
    655       3.3486      0.00000
    656       3.3591      0.00000
    657       3.3592      0.00000
    658       3.3637      0.00000
    659       3.3640      0.00000
    660       3.4108      0.00000
    661       3.4109      0.00000
    662       3.4130      0.00000
    663       3.4136      0.00000
    664       3.4137      0.00000
    665       3.4138      0.00000
    666       3.4145      0.00000
    667       3.4157      0.00000
    668       3.4170      0.00000
    669       3.4170      0.00000
    670       3.4204      0.00000
    671       3.4489      0.00000
    672       3.4503      0.00000
    673       3.4549      0.00000
    674       3.4550      0.00000
    675       3.4573      0.00000
    676       3.4576      0.00000
    677       3.4832      0.00000
    678       3.4834      0.00000
    679       3.4852      0.00000
    680       3.4854      0.00000
    681       3.4977      0.00000
    682       3.4978      0.00000
    683       3.4979      0.00000
    684       3.4984      0.00000
    685       3.4987      0.00000
    686       3.4991      0.00000
    687       3.5001      0.00000
    688       3.5016      0.00000
    689       3.5021      0.00000
    690       3.5084      0.00000
    691       3.5085      0.00000
    692       3.5128      0.00000
    693       3.5128      0.00000
    694       3.5606      0.00000
    695       3.5729      0.00000
    696       3.5779      0.00000
    697       3.5847      0.00000
    698       3.5848      0.00000
    699       3.5868      0.00000
    700       3.5868      0.00000
    701       3.5982      0.00000
    702       3.5983      0.00000
    703       3.6146      0.00000
    704       3.6165      0.00000
    705       3.6166      0.00000
    706       3.6183      0.00000
    707       3.6195      0.00000
    708       3.6204      0.00000
    709       3.6418      0.00000
    710       3.6419      0.00000
    711       3.6432      0.00000
    712       3.6433      0.00000
    713       3.6567      0.00000
    714       3.6575      0.00000
    715       3.7039      0.00000
    716       3.7040      0.00000
    717       3.7066      0.00000
    718       3.7066      0.00000
    719       3.7120      0.00000
    720       3.7142      0.00000
    721       3.7147      0.00000
    722       3.7158      0.00000
    723       3.7192      0.00000
    724       3.7192      0.00000
    725       3.7609      0.00000
    726       3.7609      0.00000
    727       3.7621      0.00000
    728       3.7622      0.00000
    729       3.7646      0.00000
    730       3.7648      0.00000
    731       3.7782      0.00000
    732       3.7807      0.00000
    733       3.7830      0.00000
    734       3.7844      0.00000
    735       3.8030      0.00000
    736       3.8031      0.00000
    737       3.8052      0.00000
    738       3.8052      0.00000
    739       3.8224      0.00000
    740       3.8241      0.00000
    741       3.8266      0.00000
    742       3.8275      0.00000
    743       3.8286      0.00000
    744       3.8302      0.00000
    745       3.8415      0.00000
    746       3.8416      0.00000
    747       3.8489      0.00000
    748       3.8491      0.00000
    749       3.8690      0.00000
    750       3.8719      0.00000
    751       3.9034      0.00000
    752       3.9182      0.00000
    753       3.9196      0.00000
    754       3.9282      0.00000
    755       3.9299      0.00000
    756       3.9847      0.00000
    757       6.9865      0.00000
    758       8.0517      0.00000
    759       8.0558      0.00000
    760       8.1348      0.00000
    761       8.1376      0.00000
    762       8.7341      0.00000
    763       8.7341      0.00000
    764       8.9471      0.00000
    765       8.9509      0.00000
    766       8.9529      0.00000
    767       8.9558      0.00000
    768       9.2153      0.00000
    769       9.2157      0.00000
    770       9.3785      0.00000
    771       9.3788      0.00000
    772       9.3850      0.00000
    773       9.3854      0.00000
    774       9.5120      0.00000
    775       9.5121      0.00000
    776       9.7383      0.00000
    777       9.7384      0.00000
    778       9.7440      0.00000
    779       9.7447      0.00000
    780       9.9420      0.00000
    781       9.9421      0.00000
    782       9.9461      0.00000
    783       9.9462      0.00000
    784      10.0687      0.00000
    785      10.0714      0.00000
    786      10.0937      0.00000
    787      10.0979      0.00000
    788      10.2611      0.00000
    789      10.2665      0.00000
    790      10.2669      0.00000
    791      10.2696      0.00000
    792      10.5924      0.00000
    793      10.5942      0.00000
    794      10.5964      0.00000
    795      10.5976      0.00000
    796      10.9407      0.00000
    797      10.9534      0.00000
    798      10.9536      0.00000
    799      10.9549      0.00000
    800      10.9552      0.00000
    801      11.0124      0.00000
    802      11.0211      0.00000
    803      11.0447      0.00000
    804      11.0470      0.00000
    805      11.0484      0.00000
    806      11.0493      0.00000
    807      11.0919      0.00000
    808      11.0920      0.00000
    809      11.0963      0.00000
    810      11.0966      0.00000
    811      11.1209      0.00000
    812      11.1212      0.00000
    813      11.1234      0.00000
    814      11.1241      0.00000
    815      11.1268      0.00000
    816      11.1273      0.00000
    817      11.1668      0.00000
    818      11.1724      0.00000
    819      11.2555      0.00000
    820      11.2599      0.00000
    821      11.2654      0.00000
    822      11.2663      0.00000
    823      11.3311      0.00000
    824      11.3314      0.00000
    825      11.3435      0.00000
    826      11.3819      0.00000
    827      11.3821      0.00000
    828      11.3886      0.00000
    829      11.3888      0.00000
    830      11.3967      0.00000
    831      11.4008      0.00000
    832      11.4017      0.00000
    833      11.4044      0.00000
    834      11.4302      0.00000
    835      11.4305      0.00000
    836      11.5949      0.00000
    837      11.6078      0.00000
    838      11.6083      0.00000
    839      11.6091      0.00000
    840      11.6509      0.00000
    841      11.6511      0.00000
    842      11.6534      0.00000
    843      11.6534      0.00000
    844      11.6638      0.00000
    845      11.6639      0.00000
    846      11.6907      0.00000
    847      11.6980      0.00000
    848      11.6992      0.00000
    849      11.7044      0.00000
    850      11.7454      0.00000
    851      11.7459      0.00000
    852      11.7488      0.00000
    853      11.7554      0.00000
    854      11.7578      0.00000
    855      11.7625      0.00000
    856      11.7662      0.00000
    857      11.7889      0.00000
    858      11.7890      0.00000
    859      11.7956      0.00000
    860      11.7962      0.00000
    861      11.8426      0.00000
    862      11.8430      0.00000
    863      11.8514      0.00000
    864      11.8519      0.00000
    865      11.8900      0.00000
    866      11.8960      0.00000
    867      11.9242      0.00000
    868      11.9261      0.00000
    869      11.9271      0.00000
    870      11.9279      0.00000
    871      11.9491      0.00000
    872      12.0009      0.00000
    873      12.0061      0.00000
    874      12.0756      0.00000
    875      12.0880      0.00000
    876      12.2059      0.00000
    877      12.2113      0.00000
    878      12.2324      0.00000
    879      12.2328      0.00000
    880      12.2384      0.00000
    881      12.2387      0.00000
    882      12.2389      0.00000
    883      12.2778      0.00000
    884      12.2850      0.00000
    885      12.3195      0.00000
    886      12.3195      0.00000
    887      12.4492      0.00000
    888      12.5100      0.00000
    889      12.5105      0.00000
    890      12.5358      0.00000
    891      12.5547      0.00000
    892      12.5608      0.00000
    893      12.5649      0.00000
    894      12.5676      0.00000
    895      12.6216      0.00000
    896      12.6272      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.662  -0.061  -0.102  -0.047  -0.145 -11.054  -0.059  -0.098
 -0.061 -10.946   0.042  -0.128  -0.021  -0.059 -11.328   0.041
 -0.102   0.042 -10.497   0.038   0.133  -0.098   0.041 -10.893
 -0.047  -0.128   0.038 -10.709   0.049  -0.046  -0.124   0.036
 -0.145  -0.021   0.133   0.049 -10.656  -0.140  -0.020   0.128
-11.054  -0.059  -0.098  -0.046  -0.140 -11.407  -0.057  -0.095
 -0.059 -11.328   0.041  -0.124  -0.020  -0.057 -11.672   0.040
 -0.098   0.041 -10.893   0.036   0.128  -0.095   0.040 -11.252
 -0.046  -0.124   0.036 -11.099   0.048  -0.044  -0.121   0.035
 -0.140  -0.020   0.128   0.048 -11.048  -0.136  -0.020   0.124
 -0.001   0.001   0.004   0.007   0.005  -0.002   0.001   0.003
 -0.002   0.001   0.008   0.014   0.008  -0.004   0.001   0.007
  0.026  -0.021   0.007   0.008   0.038   0.026  -0.021   0.007
  0.008   0.009   0.050  -0.007  -0.004   0.008   0.009   0.050
  0.034   0.008  -0.014  -0.029  -0.008   0.035   0.008  -0.015
  0.029  -0.027   0.009   0.011   0.048   0.029  -0.028   0.009
  0.011   0.011   0.063  -0.010  -0.006   0.011   0.011   0.063
  0.045   0.011  -0.015  -0.039  -0.013   0.045   0.011  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.686   0.033   0.233   0.105   0.090  -8.183   0.032   0.225
  0.033  -7.538  -0.039   0.002   0.022   0.032  -8.039  -0.038
  0.233  -0.039  -7.877  -0.000  -0.226   0.225  -0.038  -8.368
  0.105   0.002  -0.000  -7.580  -0.114   0.102   0.002   0.000
  0.090   0.022  -0.226  -0.114  -7.676   0.087   0.022  -0.218
 -8.183   0.032   0.225   0.102   0.087  -8.637   0.031   0.218
  0.032  -8.039  -0.038   0.002   0.022   0.031  -8.498  -0.037
  0.225  -0.038  -8.368   0.000  -0.218   0.218  -0.037  -8.818
  0.102   0.002   0.000  -8.080  -0.110   0.099   0.002   0.000
  0.087   0.022  -0.218  -0.110  -8.173   0.084   0.021  -0.211
  0.060  -0.015   0.006   0.020  -0.059   0.059  -0.015   0.007
  0.116  -0.029   0.012   0.040  -0.117   0.116  -0.030   0.013
 -0.007   0.029  -0.007  -0.008  -0.036  -0.005   0.027  -0.007
 -0.008  -0.011  -0.039   0.034   0.002  -0.007  -0.010  -0.035
 -0.034  -0.008   0.005   0.034   0.031  -0.031  -0.007   0.004
 -0.014   0.039  -0.011  -0.010  -0.049  -0.012   0.036  -0.010
 -0.010  -0.013  -0.052   0.042   0.003  -0.009  -0.012  -0.047
 -0.043  -0.010   0.010   0.044   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.884  -0.202   2.148  -1.694   1.813  -9.265   0.272  -1.374   1.994  -1.223  -0.705   0.114  -0.679  -0.189  -0.999   0.104
 -0.202  10.884   0.315  -0.008  -2.077   0.270  -8.589  -0.405   0.078   2.143   0.147  -0.034   0.784  -0.317  -0.037  -0.113
  2.148   0.315   9.118  -2.082  -2.339  -1.371  -0.405  -8.213   1.805   1.549   0.042  -0.057  -0.011  -1.312  -0.097   0.014
 -1.694  -0.008  -2.082  10.269   0.566   1.995   0.076   1.803  -8.155  -0.814  -0.401   0.038   0.035   0.534   0.746  -0.007
  1.813  -2.077  -2.339   0.566  10.158  -1.223   2.140   1.555  -0.811  -8.553   0.675  -0.069  -1.062   0.219   0.220   0.167
 -9.265   0.270  -1.371   1.995  -1.223   8.906  -0.348   0.682  -2.298   0.729   0.753  -0.141   0.692   0.170   1.104  -0.102
  0.272  -8.589  -0.405   0.076   2.140  -0.348   7.615   0.501  -0.152  -2.227  -0.151   0.038  -0.820   0.341   0.047   0.128
 -1.374  -0.405  -8.213   1.803   1.555   0.682   0.501   8.486  -1.608  -0.837  -0.054   0.053   0.040   1.437   0.003  -0.015
  1.994   0.078   1.805  -8.155  -0.811  -2.298  -0.152  -1.608   7.340   1.071   0.437  -0.061  -0.023  -0.567  -0.805   0.004
 -1.223   2.143   1.549  -0.814  -8.553   0.729  -2.227  -0.837   1.071   8.196  -0.772   0.104   1.126  -0.191  -0.306  -0.186
 -0.705   0.147   0.042  -0.401   0.675   0.753  -0.151  -0.054   0.437  -0.772   3.311  -0.619   0.088   0.045  -0.065  -0.018
  0.114  -0.034  -0.057   0.038  -0.069  -0.141   0.038   0.053  -0.061   0.104  -0.619   0.144  -0.020  -0.005   0.011   0.004
 -0.679   0.784  -0.011   0.035  -1.062   0.692  -0.820   0.040  -0.023   1.126   0.088  -0.020   0.621  -0.020   0.074  -0.103
 -0.189  -0.317  -1.312   0.534   0.219   0.170   0.341   1.437  -0.567  -0.191   0.045  -0.005  -0.020   0.515   0.058   0.003
 -0.999  -0.037  -0.097   0.746   0.220   1.104   0.047   0.003  -0.805  -0.306  -0.065   0.011   0.074   0.058   0.441  -0.012
  0.104  -0.113   0.014  -0.007   0.167  -0.102   0.128  -0.015   0.004  -0.186  -0.018   0.004  -0.103   0.003  -0.012   0.020
  0.005   0.045   0.214  -0.058  -0.017  -0.007  -0.053  -0.248   0.074   0.017  -0.006   0.001   0.003  -0.087  -0.009  -0.001
  0.165  -0.006  -0.025  -0.117  -0.039  -0.194   0.002   0.028   0.136   0.060   0.017  -0.003  -0.012  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.552   0.045   2.816  -0.338   2.433  -4.990  -0.007  -2.171   0.359  -1.936   0.008  -0.039  -0.306  -0.192  -0.198   0.035
  0.045   9.240  -0.022   0.144  -1.004  -0.011  -6.265  -0.008  -0.098   0.860  -0.011  -0.001   0.279  -0.110  -0.065  -0.013
  2.816  -0.022   5.069  -1.900  -2.876  -2.175  -0.015  -3.077   1.574   2.205  -0.079  -0.027   0.016  -0.327  -0.210   0.006
 -0.338   0.144  -1.900   8.363  -0.032   0.364  -0.099   1.568  -5.578  -0.062  -0.068  -0.032   0.013   0.280   0.212  -0.007
  2.433  -1.004  -2.876  -0.032   7.236  -1.942   0.856   2.211  -0.057  -4.730   0.059   0.067  -0.357   0.177  -0.042   0.024
 -4.990  -0.011  -2.175   0.364  -1.942   3.161  -0.006   1.709  -0.306   1.533  -0.022   0.031   0.219   0.145   0.121  -0.025
 -0.007  -6.265  -0.015  -0.099   0.856  -0.006   4.143   0.015   0.066  -0.695   0.012   0.001  -0.198   0.076   0.045   0.010
 -2.171  -0.008  -3.077   1.568   2.211   1.709   0.015   1.665  -1.260  -1.735   0.059   0.018  -0.019   0.211   0.181  -0.005
  0.359  -0.098   1.574  -5.578  -0.057  -0.306   0.066  -1.260   3.631   0.063   0.035   0.022  -0.012  -0.202  -0.145   0.005
 -1.936   0.860   2.205  -0.062  -4.730   1.533  -0.695  -1.735   0.063   2.960  -0.018  -0.050   0.247  -0.138   0.048  -0.018
  0.008  -0.011  -0.079  -0.068   0.059  -0.022   0.012   0.059   0.035  -0.018  -0.103   0.060  -0.009   0.002  -0.000   0.001
 -0.039  -0.001  -0.027  -0.032   0.067   0.031   0.001   0.018   0.022  -0.050   0.060  -0.013   0.001   0.003   0.000  -0.000
 -0.306   0.279   0.016   0.013  -0.357   0.219  -0.198  -0.019  -0.012   0.247  -0.009   0.001   0.044  -0.004   0.007  -0.003
 -0.192  -0.110  -0.327   0.280   0.177   0.145   0.076   0.211  -0.202  -0.138   0.002   0.003  -0.004   0.039   0.021  -0.001
 -0.198  -0.065  -0.210   0.212  -0.042   0.121   0.045   0.181  -0.145   0.048  -0.000   0.000   0.007   0.021   0.016  -0.001
  0.035  -0.013   0.006  -0.007   0.024  -0.025   0.010  -0.005   0.005  -0.018   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.001   0.009  -0.001  -0.010  -0.006   0.000  -0.004   0.001   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.005   0.021   0.002   0.001   0.000   0.003  -0.016   0.002  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.795   6.022   7.321
    2        0.502   0.791   6.017   7.310
    3        0.504   0.796   6.022   7.322
    4        0.503   0.793   6.019   7.314
    5        0.505   0.797   6.023   7.324
    6        0.504   0.797   6.022   7.323
    7        0.502   0.791   6.018   7.311
    8        0.502   0.791   6.017   7.310
    9        0.504   0.796   6.022   7.322
   10        0.502   0.791   6.017   7.309
   11        0.502   0.791   6.017   7.309
   12        0.504   0.796   6.022   7.321
   13        0.503   0.793   6.018   7.314
   14        0.505   0.796   6.023   7.324
   15        0.504   0.796   6.022   7.322
   16        0.504   0.795   6.021   7.321
   17        0.502   0.791   6.017   7.310
   18        0.504   0.795   6.021   7.320
   19        0.504   0.795   6.021   7.321
   20        0.502   0.791   6.017   7.310
   21        0.504   0.795   6.021   7.321
   22        0.503   0.793   6.019   7.314
   23        0.505   0.796   6.022   7.323
   24        0.504   0.797   6.022   7.323
   25        0.502   0.791   6.017   7.311
   26        0.502   0.791   6.017   7.310
   27        0.504   0.796   6.022   7.321
   28        0.502   0.791   6.017   7.310
   29        0.502   0.790   6.017   7.309
   30        0.504   0.796   6.022   7.321
   31        0.503   0.793   6.018   7.314
   32        0.505   0.797   6.023   7.324
   33        0.504   0.796   6.022   7.322
   34        0.504   0.796   6.022   7.322
   35        0.502   0.791   6.017   7.309
   36        0.504   0.796   6.021   7.321
   37        1.599   3.545   0.000   5.144
   38        1.600   3.539   0.000   5.139
   39        1.599   3.545   0.000   5.143
   40        1.600   3.540   0.000   5.140
   41        1.598   3.559   0.000   5.158
   42        1.598   3.561   0.000   5.159
   43        1.597   3.560   0.000   5.157
   44        1.597   3.559   0.000   5.156
   45        1.599   3.545   0.000   5.144
   46        1.599   3.539   0.000   5.139
   47        1.599   3.544   0.000   5.143
   48        1.600   3.540   0.000   5.140
   49        1.598   3.560   0.000   5.158
   50        1.598   3.562   0.000   5.160
   51        1.597   3.561   0.000   5.159
   52        1.597   3.560   0.000   5.157
   53        1.599   3.544   0.000   5.142
   54        1.599   3.539   0.000   5.139
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.561   0.000   5.160
   58        1.598   3.561   0.000   5.159
   59        1.597   3.561   0.000   5.158
   60        1.597   3.560   0.000   5.157
   61        1.599   3.543   0.000   5.142
   62        1.599   3.539   0.000   5.138
   63        1.599   3.544   0.000   5.143
   64        1.599   3.539   0.000   5.138
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.597   3.560   0.000   5.158
   68        1.597   3.559   0.000   5.156
   69        1.599   3.545   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.599   3.539   0.000   5.138
   73        1.598   3.561   0.000   5.159
   74        1.598   3.561   0.000   5.159
   75        1.597   3.560   0.000   5.158
   76        1.597   3.560   0.000   5.157
   77        1.599   3.544   0.000   5.143
   78        1.599   3.539   0.000   5.138
   79        1.599   3.543   0.000   5.142
   80        1.600   3.541   0.000   5.141
   81        1.598   3.561   0.000   5.159
   82        1.598   3.561   0.000   5.159
   83        1.597   3.559   0.000   5.156
   84        1.597   3.560   0.000   5.158
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.545   0.000   5.144
   88        1.599   3.539   0.000   5.139
   89        1.598   3.561   0.000   5.159
   90        1.598   3.560   0.000   5.158
   91        1.597   3.560   0.000   5.158
   92        1.597   3.561   0.000   5.158
   93        1.599   3.545   0.000   5.143
   94        1.600   3.540   0.000   5.140
   95        1.599   3.544   0.000   5.143
   96        1.600   3.539   0.000   5.138
   97        1.598   3.561   0.000   5.159
   98        1.598   3.561   0.000   5.159
   99        1.597   3.560   0.000   5.157
  100        1.597   3.560   0.000   5.157
  101        1.599   3.544   0.000   5.143
  102        1.600   3.540   0.000   5.140
  103        1.599   3.545   0.000   5.144
  104        1.599   3.539   0.000   5.139
  105        1.598   3.562   0.000   5.160
  106        1.598   3.560   0.000   5.158
  107        1.597   3.559   0.000   5.156
  108        1.597   3.561   0.000   5.159
  109        1.599   3.545   0.000   5.144
  110        1.600   3.539   0.000   5.138
  111        1.599   3.545   0.000   5.143
  112        1.600   3.540   0.000   5.140
  113        1.598   3.559   0.000   5.157
  114        1.598   3.561   0.000   5.159
  115        1.597   3.560   0.000   5.157
  116        1.597   3.559   0.000   5.156
  117        1.599   3.545   0.000   5.144
  118        1.599   3.539   0.000   5.139
  119        1.599   3.544   0.000   5.143
  120        1.600   3.540   0.000   5.140
  121        1.598   3.560   0.000   5.158
  122        1.598   3.562   0.000   5.160
  123        1.597   3.561   0.000   5.159
  124        1.597   3.560   0.000   5.157
  125        1.599   3.544   0.000   5.142
  126        1.599   3.539   0.000   5.139
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.561   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.597   3.561   0.000   5.158
  132        1.597   3.560   0.000   5.158
  133        1.599   3.543   0.000   5.142
  134        1.599   3.539   0.000   5.138
  135        1.599   3.544   0.000   5.143
  136        1.599   3.538   0.000   5.138
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.597   3.561   0.000   5.158
  140        1.597   3.559   0.000   5.156
  141        1.599   3.545   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.599   3.539   0.000   5.138
  145        1.598   3.561   0.000   5.159
  146        1.598   3.561   0.000   5.159
  147        1.597   3.560   0.000   5.158
  148        1.597   3.560   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.599   3.538   0.000   5.138
  151        1.599   3.543   0.000   5.142
  152        1.600   3.541   0.000   5.141
  153        1.598   3.561   0.000   5.159
  154        1.598   3.561   0.000   5.159
  155        1.597   3.559   0.000   5.157
  156        1.597   3.561   0.000   5.158
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.545   0.000   5.144
  160        1.599   3.539   0.000   5.139
  161        1.598   3.561   0.000   5.159
  162        1.598   3.560   0.000   5.158
  163        1.597   3.560   0.000   5.158
  164        1.597   3.561   0.000   5.158
  165        1.599   3.545   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.544   0.000   5.143
  168        1.600   3.539   0.000   5.138
  169        1.598   3.561   0.000   5.159
  170        1.598   3.561   0.000   5.159
  171        1.597   3.560   0.000   5.157
  172        1.597   3.560   0.000   5.157
  173        1.599   3.544   0.000   5.143
  174        1.600   3.540   0.000   5.140
  175        1.599   3.546   0.000   5.144
  176        1.599   3.539   0.000   5.139
  177        1.598   3.562   0.000   5.160
  178        1.598   3.560   0.000   5.158
  179        1.597   3.559   0.000   5.156
  180        1.597   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.658   1.018   0.000   1.676
  183        0.659   1.020   0.000   1.679
  184        0.659   1.019   0.000   1.677
  185        0.658   1.018   0.000   1.676
  186        0.658   1.018   0.000   1.676
  187        0.658   1.018   0.000   1.677
  188        0.658   1.018   0.000   1.676
  189        0.658   1.018   0.000   1.677
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.658   1.018   0.000   1.677
  193        0.658   1.018   0.000   1.676
  194        0.659   1.020   0.000   1.678
  195        0.658   1.018   0.000   1.676
  196        0.658   1.018   0.000   1.677
  197        0.659   1.019   0.000   1.677
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.658   1.018   0.000   1.676
  201        0.659   1.020   0.000   1.679
  202        0.659   1.019   0.000   1.677
  203        0.658   1.018   0.000   1.677
  204        0.658   1.018   0.000   1.676
  205        0.658   1.018   0.000   1.677
  206        0.658   1.018   0.000   1.676
  207        0.659   1.019   0.000   1.677
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.658   1.018   0.000   1.677
  211        0.658   1.018   0.000   1.676
  212        0.659   1.020   0.000   1.678
  213        0.658   1.018   0.000   1.676
  214        0.658   1.018   0.000   1.676
  215        0.659   1.019   0.000   1.677
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.996 576.632 216.7151065.343



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.220   3.309
    2        0.020   0.069   3.228   3.317
    3        0.020   0.069   3.221   3.310
    4        0.020   0.069   3.224   3.313
    5        0.020   0.069   3.218   3.308
    6        0.020   0.069   3.220   3.310
    7        0.020   0.069   3.225   3.315
    8        0.020   0.069   3.227   3.316
    9        0.020   0.069   3.221   3.310
   10        0.020   0.069   3.226   3.315
   11        0.020   0.069   3.227   3.316
   12        0.020   0.069   3.221   3.311
   13        0.020   0.069   3.224   3.314
   14        0.020   0.069   3.219   3.308
   15        0.020   0.069   3.221   3.311
   16        0.020   0.069   3.220   3.309
   17        0.020   0.069   3.228   3.317
   18        0.020   0.069   3.221   3.311
   19        0.020   0.069   3.220   3.309
   20        0.020   0.069   3.228   3.317
   21        0.020   0.069   3.221   3.311
   22        0.020   0.069   3.224   3.314
   23        0.020   0.069   3.219   3.308
   24        0.020   0.069   3.220   3.310
   25        0.020   0.069   3.225   3.315
   26        0.020   0.069   3.227   3.316
   27        0.020   0.069   3.221   3.310
   28        0.020   0.069   3.226   3.315
   29        0.020   0.069   3.227   3.317
   30        0.020   0.069   3.221   3.310
   31        0.020   0.069   3.224   3.314
   32        0.020   0.069   3.218   3.308
   33        0.020   0.069   3.221   3.310
   34        0.020   0.069   3.219   3.309
   35        0.020   0.069   3.228   3.318
   36        0.020   0.069   3.221   3.310
   37        0.006   0.133   0.000   0.139
   38        0.006   0.115   0.000   0.121
   39        0.006   0.132   0.000   0.139
   40        0.006   0.115   0.000   0.121
   41        0.009   0.041   0.000   0.050
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.144
   45        0.006   0.133   0.000   0.140
   46        0.006   0.115   0.000   0.121
   47        0.006   0.132   0.000   0.139
   48        0.006   0.115   0.000   0.121
   49        0.009   0.042   0.000   0.051
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.132   0.000   0.143
   53        0.006   0.133   0.000   0.139
   54        0.006   0.116   0.000   0.122
   55        0.006   0.132   0.000   0.138
   56        0.006   0.116   0.000   0.122
   57        0.009   0.043   0.000   0.052
   58        0.009   0.044   0.000   0.052
   59        0.012   0.132   0.000   0.144
   60        0.012   0.132   0.000   0.144
   61        0.006   0.133   0.000   0.139
   62        0.006   0.117   0.000   0.123
   63        0.006   0.133   0.000   0.140
   64        0.006   0.116   0.000   0.122
   65        0.009   0.042   0.000   0.051
   66        0.009   0.043   0.000   0.051
   67        0.012   0.131   0.000   0.143
   68        0.012   0.132   0.000   0.143
   69        0.006   0.133   0.000   0.140
   70        0.006   0.117   0.000   0.123
   71        0.006   0.133   0.000   0.139
   72        0.006   0.116   0.000   0.122
   73        0.009   0.043   0.000   0.051
   74        0.009   0.043   0.000   0.052
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.133   0.000   0.139
   78        0.006   0.116   0.000   0.122
   79        0.006   0.133   0.000   0.139
   80        0.006   0.117   0.000   0.123
   81        0.009   0.043   0.000   0.052
   82        0.009   0.042   0.000   0.051
   83        0.012   0.132   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.132   0.000   0.139
   86        0.006   0.115   0.000   0.121
   87        0.006   0.133   0.000   0.139
   88        0.006   0.116   0.000   0.122
   89        0.009   0.044   0.000   0.052
   90        0.009   0.042   0.000   0.051
   91        0.012   0.132   0.000   0.143
   92        0.012   0.132   0.000   0.143
   93        0.006   0.132   0.000   0.139
   94        0.006   0.116   0.000   0.122
   95        0.006   0.133   0.000   0.139
   96        0.006   0.115   0.000   0.121
   97        0.009   0.044   0.000   0.053
   98        0.009   0.043   0.000   0.051
   99        0.012   0.132   0.000   0.144
  100        0.012   0.131   0.000   0.143
  101        0.006   0.132   0.000   0.139
  102        0.006   0.115   0.000   0.121
  103        0.006   0.133   0.000   0.139
  104        0.006   0.115   0.000   0.121
  105        0.009   0.044   0.000   0.053
  106        0.009   0.041   0.000   0.050
  107        0.012   0.132   0.000   0.144
  108        0.012   0.131   0.000   0.143
  109        0.006   0.133   0.000   0.139
  110        0.006   0.115   0.000   0.121
  111        0.006   0.132   0.000   0.139
  112        0.006   0.115   0.000   0.121
  113        0.009   0.041   0.000   0.050
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.144
  117        0.006   0.133   0.000   0.139
  118        0.006   0.115   0.000   0.121
  119        0.006   0.132   0.000   0.139
  120        0.006   0.115   0.000   0.121
  121        0.009   0.042   0.000   0.051
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.132   0.000   0.143
  125        0.006   0.133   0.000   0.139
  126        0.006   0.116   0.000   0.122
  127        0.006   0.132   0.000   0.138
  128        0.006   0.116   0.000   0.122
  129        0.009   0.043   0.000   0.052
  130        0.009   0.044   0.000   0.052
  131        0.012   0.132   0.000   0.144
  132        0.012   0.132   0.000   0.144
  133        0.006   0.133   0.000   0.139
  134        0.006   0.117   0.000   0.123
  135        0.006   0.133   0.000   0.140
  136        0.006   0.116   0.000   0.122
  137        0.009   0.042   0.000   0.051
  138        0.009   0.043   0.000   0.051
  139        0.012   0.131   0.000   0.143
  140        0.012   0.132   0.000   0.143
  141        0.006   0.133   0.000   0.140
  142        0.006   0.117   0.000   0.123
  143        0.006   0.133   0.000   0.139
  144        0.006   0.116   0.000   0.122
  145        0.009   0.043   0.000   0.051
  146        0.009   0.043   0.000   0.052
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.133   0.000   0.139
  150        0.006   0.116   0.000   0.122
  151        0.006   0.133   0.000   0.139
  152        0.006   0.117   0.000   0.123
  153        0.009   0.043   0.000   0.052
  154        0.009   0.042   0.000   0.051
  155        0.012   0.132   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.132   0.000   0.139
  158        0.006   0.115   0.000   0.121
  159        0.006   0.133   0.000   0.140
  160        0.006   0.116   0.000   0.122
  161        0.009   0.044   0.000   0.052
  162        0.009   0.042   0.000   0.051
  163        0.012   0.132   0.000   0.143
  164        0.012   0.132   0.000   0.143
  165        0.006   0.132   0.000   0.139
  166        0.006   0.116   0.000   0.122
  167        0.006   0.133   0.000   0.139
  168        0.006   0.115   0.000   0.121
  169        0.009   0.044   0.000   0.053
  170        0.009   0.043   0.000   0.051
  171        0.012   0.132   0.000   0.144
  172        0.012   0.131   0.000   0.143
  173        0.006   0.132   0.000   0.139
  174        0.006   0.115   0.000   0.121
  175        0.006   0.133   0.000   0.139
  176        0.006   0.115   0.000   0.121
  177        0.009   0.044   0.000   0.053
  178        0.009   0.041   0.000   0.050
  179        0.012   0.132   0.000   0.144
  180        0.012   0.131   0.000   0.143
  181        0.011   0.025   0.000   0.035
  182        0.011   0.025   0.000   0.035
  183        0.011   0.025   0.000   0.035
  184        0.011   0.025   0.000   0.035
  185        0.011   0.025   0.000   0.035
  186        0.011   0.025   0.000   0.035
  187        0.011   0.025   0.000   0.035
  188        0.011   0.024   0.000   0.035
  189        0.011   0.024   0.000   0.035
  190        0.011   0.025   0.000   0.035
  191        0.011   0.025   0.000   0.035
  192        0.011   0.025   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.025   0.000   0.035
  195        0.011   0.025   0.000   0.035
  196        0.011   0.025   0.000   0.035
  197        0.011   0.025   0.000   0.035
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.011   0.025   0.000   0.035
  201        0.011   0.025   0.000   0.035
  202        0.011   0.025   0.000   0.035
  203        0.011   0.025   0.000   0.035
  204        0.011   0.025   0.000   0.035
  205        0.011   0.025   0.000   0.035
  206        0.011   0.024   0.000   0.035
  207        0.011   0.024   0.000   0.035
  208        0.011   0.025   0.000   0.035
  209        0.011   0.025   0.000   0.035
  210        0.011   0.025   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.025   0.000   0.035
  213        0.011   0.025   0.000   0.035
  214        0.011   0.025   0.000   0.035
  215        0.011   0.025   0.000   0.035
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.295  18.610 116.021 136.926

    CHARGE:  cpu time      0.1192: real time      0.1192
    FORLOC:  cpu time      0.0389: real time      0.0389
    FORNL :  cpu time      1.0199: real time      1.0206
    STRESS:  cpu time      7.3361: real time      7.3414
    FORCOR:  cpu time      1.1226: real time      1.1232
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.70784  3260.70784  3260.70784
  Ewald  -23252.38921-17303.63672-19531.36345    -0.68036     0.17021  1228.04740
  Hartree  8165.07506 10846.82317 10091.37217    -0.32326     0.09166   594.62501
  E(xc)   -6626.87426 -6634.30418 -6630.64791     0.00182    -0.00041     3.37317
  Local   -3924.04796-12427.17501 -9499.34245     0.96178    -0.26239 -1876.41049
  n-local -2851.38184 -2773.82912 -2809.70710    -0.02431     0.00249    -1.63354
  augment  2453.61037  2408.35531  2425.24558     0.00552     0.00083    -0.65726
  Kinetic 22771.79752 22626.81153 22697.46393     0.01214    -0.00648    52.04071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.50249     3.75281     3.72862    -0.04667    -0.00409    -0.61500
  in kB      -2.09228     2.24181     2.22736    -0.02788    -0.00245    -0.36738
  external pressure =        0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.06
      direct lattice vectors                 reciprocal lattice vectors
    11.423952084  0.000040566  0.412344603     0.087639838 -0.000000307 -0.002893971
     0.000055242 16.079249108 -0.000034374    -0.000000226  0.062191959  0.000000130
     0.482721155 -0.000028707 14.618528949    -0.002472055  0.000000155  0.068487966

  length of vectors
    11.431391398 16.079249108 14.626496790     0.087687606  0.062191959  0.068532566


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.310E+02 0.220E+02 0.184E+02   0.290E+02 -.215E+02 -.181E+02   0.214E+01 -.597E+00 -.449E+00   0.453E-03 -.260E-02 0.537E-04
   -.307E+02 -.203E+02 0.186E+02   0.286E+02 0.197E+02 -.182E+02   0.217E+01 0.583E+00 -.469E+00   0.195E-02 0.318E-04 -.183E-02
   -.311E+02 0.220E+02 0.183E+02   0.291E+02 -.215E+02 -.179E+02   0.214E+01 -.587E+00 -.448E+00   -.398E-04 -.318E-02 -.161E-02
   -.308E+02 -.201E+02 0.187E+02   0.287E+02 0.195E+02 -.183E+02   0.216E+01 0.587E+00 -.461E+00   0.991E-03 -.113E-02 -.166E-02
   -.310E+02 0.222E+02 0.178E+02   0.290E+02 -.217E+02 -.175E+02   0.214E+01 -.583E+00 -.447E+00   0.177E-02 -.359E-02 -.114E-02
   -.307E+02 -.203E+02 0.184E+02   0.286E+02 0.198E+02 -.181E+02   0.215E+01 0.575E+00 -.460E+00   -.959E-03 -.123E-02 -.167E-03
   -.304E+02 0.221E+02 0.180E+02   0.284E+02 -.216E+02 -.176E+02   0.213E+01 -.601E+00 -.476E+00   0.935E-03 0.918E-03 -.129E-02
   -.302E+02 -.221E+02 0.183E+02   0.282E+02 0.216E+02 -.179E+02   0.213E+01 0.600E+00 -.473E+00   -.133E-03 -.203E-02 -.196E-02
   -.299E+02 0.214E+02 0.183E+02   0.279E+02 -.208E+02 -.180E+02   0.212E+01 -.580E+00 -.472E+00   0.331E-03 0.173E-02 -.704E-03
   -.304E+02 -.221E+02 0.180E+02   0.283E+02 0.216E+02 -.176E+02   0.213E+01 0.602E+00 -.478E+00   0.106E-02 -.108E-02 -.131E-02
   -.303E+02 0.221E+02 0.183E+02   0.282E+02 -.216E+02 -.179E+02   0.213E+01 -.601E+00 -.475E+00   -.121E-03 0.198E-02 -.189E-02
   -.299E+02 -.213E+02 0.182E+02   0.278E+02 0.208E+02 -.179E+02   0.212E+01 0.579E+00 -.469E+00   0.394E-03 -.178E-02 -.735E-03
   -.309E+02 0.202E+02 0.186E+02   0.288E+02 -.197E+02 -.183E+02   0.216E+01 -.586E+00 -.460E+00   0.829E-03 0.134E-02 -.184E-02
   -.310E+02 -.221E+02 0.179E+02   0.290E+02 0.216E+02 -.175E+02   0.214E+01 0.583E+00 -.445E+00   0.173E-02 0.331E-02 -.148E-02
   -.307E+02 0.203E+02 0.184E+02   0.286E+02 -.197E+02 -.180E+02   0.215E+01 -.574E+00 -.459E+00   -.820E-03 0.122E-02 -.590E-04
   -.311E+02 -.222E+02 0.184E+02   0.290E+02 0.217E+02 -.181E+02   0.214E+01 0.598E+00 -.449E+00   0.405E-03 0.253E-02 -.971E-04
   -.307E+02 0.203E+02 0.184E+02   0.286E+02 -.197E+02 -.181E+02   0.217E+01 -.583E+00 -.468E+00   0.199E-02 0.966E-04 -.156E-02
   -.311E+02 -.221E+02 0.182E+02   0.291E+02 0.216E+02 -.179E+02   0.214E+01 0.586E+00 -.449E+00   -.136E-04 0.320E-02 -.156E-02
   -.311E+02 0.221E+02 0.184E+02   0.290E+02 -.215E+02 -.181E+02   0.214E+01 -.597E+00 -.449E+00   0.279E-03 -.242E-02 0.977E-04
   -.308E+02 -.203E+02 0.186E+02   0.286E+02 0.197E+02 -.182E+02   0.217E+01 0.584E+00 -.469E+00   0.186E-02 -.157E-03 -.168E-02
   -.311E+02 0.220E+02 0.182E+02   0.291E+02 -.216E+02 -.179E+02   0.214E+01 -.588E+00 -.448E+00   0.678E-04 -.324E-02 -.187E-02
   -.308E+02 -.201E+02 0.187E+02   0.287E+02 0.195E+02 -.184E+02   0.216E+01 0.587E+00 -.461E+00   0.846E-03 -.112E-02 -.170E-02
   -.310E+02 0.222E+02 0.178E+02   0.290E+02 -.217E+02 -.174E+02   0.215E+01 -.583E+00 -.447E+00   0.185E-02 -.356E-02 -.117E-02
   -.307E+02 -.203E+02 0.184E+02   0.286E+02 0.198E+02 -.180E+02   0.215E+01 0.575E+00 -.459E+00   -.881E-03 -.129E-02 -.946E-04
   -.305E+02 0.221E+02 0.179E+02   0.284E+02 -.216E+02 -.175E+02   0.213E+01 -.601E+00 -.476E+00   0.904E-03 0.862E-03 -.132E-02
   -.303E+02 -.221E+02 0.183E+02   0.282E+02 0.216E+02 -.180E+02   0.213E+01 0.600E+00 -.473E+00   -.290E-03 -.217E-02 -.200E-02
   -.300E+02 0.213E+02 0.183E+02   0.279E+02 -.208E+02 -.180E+02   0.212E+01 -.579E+00 -.471E+00   0.216E-03 0.190E-02 -.858E-03
   -.304E+02 -.221E+02 0.180E+02   0.284E+02 0.216E+02 -.176E+02   0.214E+01 0.602E+00 -.477E+00   0.101E-02 -.102E-02 -.108E-02
   -.303E+02 0.222E+02 0.183E+02   0.283E+02 -.217E+02 -.179E+02   0.213E+01 -.601E+00 -.473E+00   -.207E-03 0.198E-02 -.175E-02
   -.299E+02 -.214E+02 0.182E+02   0.279E+02 0.208E+02 -.179E+02   0.212E+01 0.579E+00 -.469E+00   0.937E-04 -.185E-02 -.633E-03
   -.308E+02 0.202E+02 0.186E+02   0.287E+02 -.196E+02 -.182E+02   0.216E+01 -.587E+00 -.460E+00   0.930E-03 0.136E-02 -.189E-02
   -.310E+02 -.221E+02 0.179E+02   0.290E+02 0.216E+02 -.175E+02   0.214E+01 0.583E+00 -.446E+00   0.199E-02 0.346E-02 -.149E-02
   -.307E+02 0.203E+02 0.184E+02   0.286E+02 -.198E+02 -.180E+02   0.216E+01 -.575E+00 -.460E+00   -.923E-03 0.130E-02 0.154E-03
   -.311E+02 -.222E+02 0.184E+02   0.290E+02 0.217E+02 -.181E+02   0.214E+01 0.597E+00 -.449E+00   0.310E-03 0.226E-02 -.286E-04
   -.308E+02 0.203E+02 0.185E+02   0.286E+02 -.197E+02 -.181E+02   0.217E+01 -.583E+00 -.469E+00   0.176E-02 0.272E-03 -.178E-02
   -.311E+02 -.221E+02 0.183E+02   0.291E+02 0.216E+02 -.179E+02   0.214E+01 0.585E+00 -.449E+00   -.456E-05 0.317E-02 -.141E-02
   -.788E+02 0.211E+02 -.999E+02   0.104E+03 -.320E+02 0.109E+03   -.254E+02 0.109E+02 -.932E+01   -.322E-03 -.608E-02 -.268E-02
   0.879E+02 0.998E+02 0.634E+02   -.114E+03 -.104E+03 -.785E+02   0.266E+02 0.439E+01 0.152E+02   -.268E-02 0.466E-02 0.252E-02
   -.778E+02 -.194E+02 -.996E+02   0.103E+03 0.303E+02 0.109E+03   -.254E+02 -.109E+02 -.926E+01   0.103E-02 0.245E-02 -.106E-02
   0.880E+02 -.971E+02 0.633E+02   -.114E+03 0.101E+03 -.788E+02   0.264E+02 -.442E+01 0.155E+02   -.125E-02 -.968E-02 0.239E-02
   -.103E+03 0.538E+01 0.597E+02   0.116E+03 0.110E+02 -.750E+02   -.131E+02 -.164E+02 0.153E+02   -.256E-02 0.355E-02 -.267E-03
   -.104E+03 -.447E+01 0.609E+02   0.117E+03 -.119E+02 -.764E+02   -.129E+02 0.164E+02 0.154E+02   -.179E-02 -.409E-02 -.568E-03
   0.115E+03 -.568E+02 -.368E+02   -.128E+03 0.605E+02 0.606E+02   0.130E+02 -.368E+01 -.239E+02   0.209E-02 -.586E-02 0.474E-02
   0.114E+03 0.583E+02 -.379E+02   -.127E+03 -.622E+02 0.619E+02   0.129E+02 0.394E+01 -.240E+02   0.261E-02 0.372E-02 0.403E-02
   -.786E+02 0.214E+02 -.995E+02   0.104E+03 -.324E+02 0.109E+03   -.254E+02 0.110E+02 -.929E+01   0.111E-02 -.681E-02 -.931E-02
   0.878E+02 0.999E+02 0.636E+02   -.114E+03 -.104E+03 -.789E+02   0.265E+02 0.433E+01 0.152E+02   -.215E-02 0.109E-01 0.244E-02
   -.781E+02 -.193E+02 -.985E+02   0.104E+03 0.303E+02 0.108E+03   -.254E+02 -.110E+02 -.929E+01   0.110E-02 0.415E-02 -.651E-02
   0.880E+02 -.975E+02 0.632E+02   -.114E+03 0.102E+03 -.786E+02   0.265E+02 -.445E+01 0.154E+02   -.225E-02 -.735E-02 -.359E-03
   -.103E+03 0.567E+01 0.601E+02   0.116E+03 0.106E+02 -.754E+02   -.130E+02 -.164E+02 0.152E+02   -.184E-02 0.293E-02 -.335E-03
   -.104E+03 -.432E+01 0.609E+02   0.117E+03 -.121E+02 -.763E+02   -.129E+02 0.165E+02 0.153E+02   -.328E-02 -.851E-02 -.316E-03
   0.115E+03 -.568E+02 -.370E+02   -.128E+03 0.605E+02 0.609E+02   0.130E+02 -.371E+01 -.240E+02   0.559E-02 -.880E-02 0.473E-02
   0.114E+03 0.583E+02 -.377E+02   -.127E+03 -.620E+02 0.616E+02   0.129E+02 0.376E+01 -.240E+02   0.738E-03 0.365E-02 0.289E-02
   -.786E+02 0.211E+02 -.998E+02   0.104E+03 -.321E+02 0.109E+03   -.254E+02 0.110E+02 -.934E+01   0.200E-02 -.612E-02 -.340E-02
   0.877E+02 0.100E+03 0.633E+02   -.114E+03 -.105E+03 -.785E+02   0.265E+02 0.438E+01 0.153E+02   -.588E-03 0.323E-02 0.189E-02
   -.782E+02 -.193E+02 -.991E+02   0.104E+03 0.301E+02 0.108E+03   -.254E+02 -.109E+02 -.927E+01   -.914E-03 0.137E-02 -.356E-02
   0.876E+02 -.982E+02 0.633E+02   -.114E+03 0.103E+03 -.787E+02   0.264E+02 -.439E+01 0.154E+02   -.305E-02 -.650E-02 0.150E-02
   -.104E+03 0.608E+01 0.601E+02   0.117E+03 0.102E+02 -.753E+02   -.131E+02 -.164E+02 0.152E+02   0.711E-03 0.108E-02 -.104E-02
   -.104E+03 -.479E+01 0.606E+02   0.117E+03 -.115E+02 -.761E+02   -.129E+02 0.164E+02 0.154E+02   -.846E-03 -.428E-02 -.249E-03
   0.115E+03 -.571E+02 -.369E+02   -.128E+03 0.610E+02 0.608E+02   0.130E+02 -.382E+01 -.240E+02   0.186E-02 -.526E-02 0.269E-02
   0.115E+03 0.585E+02 -.373E+02   -.128E+03 -.623E+02 0.612E+02   0.129E+02 0.380E+01 -.240E+02   -.153E-03 0.283E-02 0.126E-02
   -.784E+02 0.210E+02 -.985E+02   0.104E+03 -.322E+02 0.108E+03   -.254E+02 0.112E+02 -.924E+01   0.837E-03 -.414E-02 -.357E-02
   0.879E+02 0.980E+02 0.627E+02   -.114E+03 -.103E+03 -.779E+02   0.265E+02 0.453E+01 0.152E+02   -.197E-02 0.325E-02 0.219E-02
   -.781E+02 -.206E+02 -.998E+02   0.104E+03 0.317E+02 0.109E+03   -.254E+02 -.111E+02 -.928E+01   0.675E-03 0.255E-02 -.313E-03
   0.879E+02 -.977E+02 0.632E+02   -.114E+03 0.102E+03 -.785E+02   0.265E+02 -.448E+01 0.153E+02   -.253E-02 -.486E-02 0.143E-02
   -.103E+03 0.437E+01 0.598E+02   0.117E+03 0.120E+02 -.751E+02   -.131E+02 -.164E+02 0.153E+02   -.618E-03 0.807E-03 -.117E-02
   -.104E+03 -.453E+01 0.597E+02   0.117E+03 -.119E+02 -.751E+02   -.131E+02 0.164E+02 0.153E+02   -.460E-03 -.846E-03 -.987E-03
   0.114E+03 -.582E+02 -.377E+02   -.127E+03 0.623E+02 0.616E+02   0.129E+02 -.410E+01 -.240E+02   0.121E-02 -.226E-02 0.246E-02
   0.114E+03 0.580E+02 -.372E+02   -.127E+03 -.621E+02 0.611E+02   0.130E+02 0.416E+01 -.240E+02   0.104E-02 0.282E-02 0.305E-02
   -.782E+02 0.206E+02 -.998E+02   0.104E+03 -.318E+02 0.109E+03   -.254E+02 0.112E+02 -.927E+01   0.581E-03 -.266E-02 -.858E-03
   0.883E+02 0.990E+02 0.635E+02   -.115E+03 -.103E+03 -.788E+02   0.265E+02 0.447E+01 0.153E+02   -.162E-02 0.191E-02 0.281E-03
   -.787E+02 -.208E+02 -.983E+02   0.104E+03 0.320E+02 0.108E+03   -.254E+02 -.112E+02 -.928E+01   0.392E-04 0.300E-02 -.361E-02
   0.880E+02 -.978E+02 0.628E+02   -.114E+03 0.102E+03 -.780E+02   0.265E+02 -.452E+01 0.152E+02   -.203E-02 -.272E-02 0.203E-02
   -.104E+03 0.444E+01 0.597E+02   0.117E+03 0.120E+02 -.751E+02   -.131E+02 -.164E+02 0.153E+02   -.295E-03 0.783E-03 -.110E-02
   -.104E+03 -.536E+01 0.599E+02   0.117E+03 -.110E+02 -.752E+02   -.131E+02 0.165E+02 0.153E+02   0.624E-03 -.135E-02 -.881E-03
   0.114E+03 -.583E+02 -.369E+02   -.127E+03 0.624E+02 0.609E+02   0.129E+02 -.412E+01 -.240E+02   0.153E-03 -.192E-02 0.210E-02
   0.114E+03 0.581E+02 -.378E+02   -.127E+03 -.622E+02 0.617E+02   0.129E+02 0.409E+01 -.240E+02   0.734E-03 0.203E-02 0.241E-02
   -.787E+02 0.209E+02 -.983E+02   0.104E+03 -.320E+02 0.108E+03   -.254E+02 0.112E+02 -.927E+01   -.759E-04 -.298E-02 -.383E-02
   0.879E+02 0.977E+02 0.632E+02   -.114E+03 -.102E+03 -.785E+02   0.265E+02 0.448E+01 0.153E+02   -.241E-02 0.492E-02 0.154E-02
   -.784E+02 -.210E+02 -.984E+02   0.104E+03 0.322E+02 0.108E+03   -.254E+02 -.112E+02 -.924E+01   0.607E-03 0.399E-02 -.310E-02
   0.883E+02 -.989E+02 0.635E+02   -.115E+03 0.103E+03 -.788E+02   0.265E+02 -.447E+01 0.153E+02   -.125E-02 -.116E-02 0.137E-03
   -.104E+03 0.531E+01 0.598E+02   0.117E+03 0.111E+02 -.751E+02   -.131E+02 -.165E+02 0.152E+02   0.125E-02 0.808E-03 -.115E-02
   -.103E+03 -.435E+01 0.598E+02   0.117E+03 -.121E+02 -.751E+02   -.131E+02 0.164E+02 0.153E+02   -.593E-03 -.620E-03 -.117E-02
   0.114E+03 -.579E+02 -.372E+02   -.127E+03 0.621E+02 0.611E+02   0.130E+02 -.416E+01 -.240E+02   0.122E-02 -.288E-02 0.318E-02
   0.114E+03 0.583E+02 -.370E+02   -.127E+03 -.624E+02 0.609E+02   0.129E+02 0.412E+01 -.240E+02   -.369E-03 0.159E-02 0.167E-02
   -.782E+02 0.193E+02 -.990E+02   0.104E+03 -.302E+02 0.108E+03   -.254E+02 0.109E+02 -.926E+01   -.874E-03 -.143E-02 -.599E-02
   0.880E+02 0.974E+02 0.632E+02   -.114E+03 -.102E+03 -.786E+02   0.265E+02 0.444E+01 0.154E+02   -.231E-02 0.970E-02 0.220E-03
   -.786E+02 -.214E+02 -.995E+02   0.104E+03 0.324E+02 0.109E+03   -.254E+02 -.110E+02 -.929E+01   0.100E-02 0.698E-02 -.885E-02
   0.877E+02 -.100E+03 0.633E+02   -.114E+03 0.105E+03 -.786E+02   0.265E+02 -.439E+01 0.153E+02   -.732E-03 -.203E-02 0.106E-02
   -.104E+03 0.476E+01 0.606E+02   0.117E+03 0.115E+02 -.761E+02   -.129E+02 -.164E+02 0.154E+02   -.544E-03 0.422E-02 -.480E-03
   -.103E+03 -.555E+01 0.601E+02   0.116E+03 -.108E+02 -.754E+02   -.130E+02 0.164E+02 0.152E+02   -.281E-02 -.366E-02 -.415E-04
   0.114E+03 -.582E+02 -.377E+02   -.127E+03 0.619E+02 0.616E+02   0.129E+02 -.376E+01 -.240E+02   0.259E-02 -.433E-02 0.390E-02
   0.115E+03 0.571E+02 -.369E+02   -.128E+03 -.610E+02 0.608E+02   0.130E+02 0.383E+01 -.240E+02   0.105E-02 0.496E-02 0.196E-02
   -.778E+02 0.193E+02 -.995E+02   0.103E+03 -.302E+02 0.109E+03   -.254E+02 0.109E+02 -.926E+01   0.124E-02 -.252E-02 -.885E-03
   0.876E+02 0.980E+02 0.633E+02   -.114E+03 -.103E+03 -.787E+02   0.264E+02 0.438E+01 0.154E+02   -.298E-02 0.600E-02 0.151E-02
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   0.704E+01 -.186E+02 -.146E+01   -.668E+01 0.178E+02 0.243E+01   -.357E+00 0.751E+00 -.860E+00   -.124E-02 0.784E-04 0.694E-03
   0.744E+01 0.192E+02 -.110E+01   -.698E+01 -.184E+02 0.209E+01   -.410E+00 -.773E+00 -.882E+00   -.950E-03 -.923E-03 -.168E-04
   0.746E+01 -.192E+02 -.112E+01   -.700E+01 0.184E+02 0.211E+01   -.410E+00 0.772E+00 -.883E+00   -.849E-03 0.744E-03 -.386E-04
   0.732E+01 0.188E+02 -.120E+01   -.691E+01 -.180E+02 0.216E+01   -.385E+00 -.800E+00 -.909E+00   -.103E-02 0.362E-03 0.354E-03
   0.833E+01 -.195E+02 -.119E+01   -.782E+01 0.186E+02 0.219E+01   -.458E+00 0.789E+00 -.912E+00   -.140E-02 0.247E-03 -.718E-03
   0.789E+01 0.184E+02 -.204E+01   -.746E+01 -.176E+02 0.292E+01   -.377E+00 -.752E+00 -.798E+00   -.832E-03 0.171E-02 -.124E-02
   0.785E+01 -.191E+02 -.101E+01   -.740E+01 0.183E+02 0.204E+01   -.415E+00 0.756E+00 -.925E+00   -.894E-03 -.563E-03 0.824E-03
   0.793E+01 0.185E+02 -.166E+01   -.745E+01 -.177E+02 0.262E+01   -.416E+00 -.748E+00 -.871E+00   -.425E-03 0.104E-02 0.609E-03
   0.801E+01 -.195E+02 -.597E+00   -.751E+01 0.186E+02 0.165E+01   -.450E+00 0.796E+00 -.973E+00   -.896E-03 -.132E-02 0.154E-03
   0.800E+01 0.184E+02 -.197E+01   -.757E+01 -.176E+02 0.289E+01   -.396E+00 -.766E+00 -.873E+00   -.607E-03 0.205E-02 -.265E-03
 -----------------------------------------------------------------------------------------------
   -.997E+02 0.217E-01 0.140E+03   -.182E-11 0.675E-13 0.246E-12   0.995E+02 -.241E-01 -.145E+03   -.367E-01 -.468E-03 -.341E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59029      3.58823      2.21200        -0.052554     -0.043342     -0.137733
      4.52704      1.77804      4.74343        -0.060002     -0.038699     -0.062976
      1.74960      3.58677      7.08397        -0.031999     -0.054378     -0.096520
      4.68670      1.77725      9.61684        -0.060452     -0.028535     -0.074237
      1.91140      3.58808     11.95475        -0.016451     -0.042329     -0.057442
      4.84877      1.77833     14.49066        -0.072822     -0.005638     -0.074353
      1.59249      8.94325      2.20564        -0.039334     -0.049298     -0.044609
      4.52952      7.13647      4.74814        -0.060725      0.051798     -0.085846
      1.75392      8.94086      7.08067        -0.044901      0.009426     -0.085626
      4.69015      7.13616      9.61822        -0.047632      0.048231     -0.046980
      1.91475      8.94279     11.95403        -0.057349     -0.051955     -0.081030
      4.85114      7.13837     14.49304        -0.039100     -0.012872     -0.082123
      1.58943     14.30226      2.20467        -0.059489      0.024684     -0.074900
      4.52588     12.49115      4.74883        -0.013739      0.038074     -0.063443
      1.75139     14.30089      7.07826        -0.068872      0.012044     -0.070176
      4.68786     12.49062      9.62420        -0.060202      0.052554     -0.131016
      1.91268     14.30117     11.94970        -0.058740      0.044715     -0.062801
      4.84678     12.49217     14.49599        -0.028414      0.057846     -0.091912
      7.30212      3.58828      2.41825        -0.048457     -0.043140     -0.139178
     10.23904      1.77809      4.94964        -0.058305     -0.042156     -0.064457
      7.46160      3.58691      7.29010        -0.031896     -0.058958     -0.093698
     10.39863      1.77720      9.82306        -0.059568     -0.025422     -0.075745
      7.62332      3.58809     12.16086        -0.015185     -0.041586     -0.056479
     10.56056      1.77832     14.69674        -0.067844     -0.004800     -0.071347
      7.30432      8.94334      2.41174        -0.037099     -0.052697     -0.044201
     10.24139      7.13652      4.95437        -0.057253      0.051290     -0.088189
      7.46571      8.94073      7.28694        -0.039218      0.015750     -0.088919
     10.40198      7.13607      9.82444        -0.042691      0.051574     -0.047201
      7.62652      8.94291     12.16024        -0.051610     -0.055423     -0.081997
     10.56300      7.13836     14.69922        -0.034989     -0.011430     -0.083549
      7.30134     14.30215      2.41080        -0.055882      0.026777     -0.072477
     10.23790     12.49116      4.95486        -0.014083      0.038760     -0.058713
      7.46341     14.30097      7.28447        -0.069964      0.009122     -0.070539
     10.39971     12.49079      9.83046        -0.054775      0.045533     -0.135070
      7.62464     14.30128     12.15583        -0.058809      0.043782     -0.062189
     10.55866     12.49221     14.70223        -0.024044      0.056156     -0.093823
      1.46703      3.71718      3.98070         0.016150     -0.004848      0.099422
      1.57394      1.84997      1.82883         0.068738     -0.018910      0.014574
      4.23681      1.64786      1.64172        -0.017021     -0.019807      0.092045
      4.52004      3.51662      4.36049         0.021399     -0.009462      0.021201
     11.41585      0.53288      4.56873        -0.016852     -0.051171     -0.017976
      2.76956      4.82549      1.82222         0.044550      0.079758     -0.035284
      0.13598      4.20928      1.37288        -0.052165     -0.009645     -0.039646
      3.06940      1.15032      3.91015        -0.012487      0.058559     -0.026863
      1.62447      3.71307      8.85348         0.017178     -0.002723      0.089166
      1.73606      1.84936      6.69919         0.052000     -0.033846      0.002724
      4.39788      1.64648      6.51545        -0.008134     -0.021969      0.022271
      4.67742      3.51600      9.23655         0.028984      0.002516      0.024602
     11.57462      0.53260      9.44193         0.002803     -0.056391     -0.036494
      2.92848      4.82492      6.69693         0.041309      0.062121     -0.047339
      0.29558      4.20812      6.24619        -0.062164     -0.010130     -0.012750
      3.23101      1.15344      8.78007        -0.032821      0.045336      0.001052
      1.78918      3.71639     13.72554        -0.018734      0.015142      0.073452
      1.89791      1.85071     11.57212         0.065296     -0.049244      0.012381
      4.56039      1.64630     11.38799        -0.014531     -0.016202      0.052895
      4.84115      3.51447     14.10801         0.044578      0.068312      0.013117
     11.73551      0.53549     14.31675         0.035596     -0.081526     -0.052523
      3.09135      4.82478     11.56811         0.050509      0.095625     -0.034978
      0.45734      4.21005     11.12037        -0.083332     -0.006236     -0.053396
      3.39342      1.15404     13.65529        -0.056667      0.035340     -0.039369
      1.46971      9.06796      3.98025        -0.018758      0.016748      0.015959
      1.58278      7.20294      1.82563         0.056729      0.023295      0.023924
      4.24512      7.01151      1.64620        -0.020507     -0.013016      0.073949
      4.51951      8.87655      4.36465         0.054004     -0.028216      0.032434
     11.42084      5.89531      4.57280         0.003150     -0.012462     -0.026633
      2.77142     10.18563      1.82599         0.001944      0.008355     -0.036499
      0.14051      9.57587      1.37153        -0.048072     -0.027697     -0.006606
      3.07733      6.50211      3.91237        -0.023638      0.040093     -0.042530
      1.63027      9.06766      8.85215        -0.013665      0.011461      0.075714
      1.74397      7.20479      6.69962         0.010480     -0.046291     -0.002640
      4.40308      7.01100      6.52169         0.009082     -0.008909      0.013762
      4.68043      8.87675      9.23807         0.047935     -0.036364      0.022326
     11.58096      5.89352      9.44475        -0.000296     -0.004966     -0.035765
      2.93232     10.18161      6.69986         0.024721      0.053613     -0.040824
      0.30372      9.57518      6.24481        -0.058754     -0.025829     -0.027235
      3.23763      6.50338      8.78393        -0.039066      0.031014     -0.002080
      1.78856      9.06823     13.72773         0.008881      0.008250      0.011883
      1.90484      7.20252     11.57108         0.050997      0.032040      0.031396
      4.56681      7.01136     11.39296        -0.016719     -0.015712      0.009886
      4.84145      8.87450     14.11172         0.007778      0.042790     -0.000426
     11.74211      5.89777     14.31844         0.018441     -0.053433     -0.038899
      3.09408     10.18411     11.57271         0.003124      0.005937     -0.029406
      0.46262      9.57716     11.11831        -0.021920     -0.040706     -0.038787
      3.40117      6.50388     13.65718        -0.060157      0.024873     -0.023119
      1.46294     14.43320      3.97586        -0.010883      0.013096      0.051248
      1.58026     12.56335      1.82409         0.030282      0.000633      0.025089
      4.23943     12.36581      1.64735         0.014631      0.001891      0.082344
      4.51234     14.22852      4.36619         0.067704      0.050297      0.012841
     11.41801     11.25455      4.56811         0.050823     -0.097732     -0.033630
      2.76525     15.54686      1.82327         0.004924      0.051637     -0.036633
      0.13388     14.92614      1.36789        -0.033488     -0.043879      0.005605
      3.07214     11.86897      3.91399        -0.083544      0.006249     -0.051617
      1.62248     14.43160      8.84817        -0.020238      0.019639      0.086856
      1.74395     12.56466      6.69566         0.040635     -0.063423      0.012002
      4.40371     12.36268      6.51950        -0.014064     -0.013670      0.073776
      4.67127     14.22912      9.24154         0.074824      0.019757      0.016102
     11.57877     11.25369      9.44071         0.049084     -0.077139     -0.038229
      2.92653     15.54389      6.69786         0.030579      0.078033     -0.049232
      0.29588     14.92538      6.24311        -0.053952     -0.036265     -0.036344
      3.23331     11.86976      8.78514        -0.050542      0.010091     -0.037187
      1.78327     14.43301     13.72168        -0.008122      0.021881      0.023047
      1.90564     12.56285     11.56640         0.020544      0.007118      0.019732
      4.56444     12.36183     11.39321         0.021478      0.006818      0.091870
      4.83353     14.23013     14.11198         0.050826      0.025224      0.002841
     11.73794     11.25407     14.31498         0.036136     -0.055867     -0.045053
      3.08944     15.54634     11.56842        -0.015589      0.050340     -0.016821
      0.45507     14.92934     11.11672        -0.015083     -0.057313     -0.031463
      3.39273     11.87084     13.65828        -0.060229      0.011815     -0.006882
      7.17889      3.71718      4.18697         0.018819     -0.005501      0.097966
      7.28580      1.84991      2.03495         0.071700     -0.017963      0.016212
      9.94890      1.64787      1.84787        -0.019769     -0.020706      0.092844
     10.23189      3.51657      4.56651         0.025474     -0.006812      0.023134
      5.70381      0.53294      4.36255        -0.014788     -0.054879     -0.017674
      8.48161      4.82553      2.02835         0.041944      0.077526     -0.033792
      5.84798      4.20926      1.57894        -0.053184     -0.009480     -0.036619
      8.78141      1.15028      4.11645        -0.013439      0.058160     -0.031362
      7.33643      3.71310      9.05990         0.019353     -0.003669      0.082510
      7.44810      1.84920      6.90539         0.050441     -0.026863      0.003065
     10.10983      1.64645      6.72158        -0.007943     -0.022206      0.023426
     10.38938      3.51612      9.44266         0.030665     -0.000461      0.025990
      5.86257      0.53260      9.23576         0.004020     -0.056307     -0.037153
      8.64054      4.82515      6.90313         0.039403      0.054951     -0.048224
      6.00749      4.20815      6.45227        -0.059570     -0.010662     -0.006599
      8.94298      1.15343      8.98618        -0.032264      0.044938      0.003678
      7.50111      3.71647     13.93181        -0.016679      0.013966      0.069271
      7.60987      1.85058     11.77823         0.063268     -0.044973      0.012598
     10.27222      1.64629     11.59416        -0.011781     -0.014914      0.052673
     10.55307      3.51447     14.31428         0.046046      0.069459      0.013094
      6.02356      0.53550     14.11059         0.037087     -0.083831     -0.051756
      8.80342      4.82485     11.77426         0.048699      0.091553     -0.034306
      6.16929      4.21014     11.32655        -0.083487     -0.006323     -0.054248
      9.10543      1.15416     13.86140        -0.059513      0.034588     -0.037499
      7.18160      9.06800      4.18639        -0.016855      0.015526      0.014150
      7.29469      7.20282      2.03182         0.056701      0.027204      0.024339
      9.95703      7.01154      1.85224        -0.019293     -0.012297      0.076479
     10.23153      8.87670      4.57081         0.054474     -0.030851      0.033157
      5.70879      5.89532      4.36675         0.005870     -0.013247     -0.028654
      8.48344     10.18557      2.03210         0.001859      0.010931     -0.034835
      5.85245      9.57589      1.57753        -0.048346     -0.027806     -0.001033
      8.78928      6.50212      4.11848        -0.022936      0.040715     -0.039985
      7.34208      9.06782      9.05834        -0.009491      0.009273      0.074872
      7.45605      7.20466      6.90574         0.008407     -0.044250     -0.002286
     10.11498      7.01094      6.72784         0.013283     -0.006769      0.012917
     10.39219      8.87672      9.44423         0.053570     -0.033956      0.024183
      5.86896      5.89345      9.23857        -0.000680     -0.002421     -0.036926
      8.64445     10.18151      6.90588         0.020130      0.057226     -0.036180
      6.01569      9.57522      6.45094        -0.059196     -0.026118     -0.028494
      8.94978      6.50346      8.99007        -0.043141      0.029698     -0.002111
      7.50035      9.06833     13.93397         0.013075      0.006323      0.009113
      7.61685      7.20234     11.77717         0.050982      0.038559      0.033125
     10.27877      7.01135     11.59906        -0.016209     -0.015787      0.012932
     10.55339      8.87452     14.31784         0.010283      0.043576      0.000615
      6.03012      5.89774     14.11230         0.019087     -0.053366     -0.039363
      8.80618     10.18417     11.77880         0.000114      0.005141     -0.026748
      6.17460      9.57720     11.32435        -0.022786     -0.040638     -0.033579
      9.11320      6.50390     13.86339        -0.062242      0.024181     -0.023113
      7.17500     14.43316      4.18203        -0.014590      0.014854      0.052326
      7.29243     12.56324      2.03034         0.026184      0.002158      0.023393
      9.95146     12.36578      1.85338         0.014215      0.001459      0.087391
     10.22441     14.22848      4.57244         0.064091      0.049930      0.010482
      5.70608     11.25451      4.36187         0.048508     -0.096619     -0.032456
      8.47725     15.54681      2.02943         0.003795      0.051888     -0.035812
      5.84590     14.92610      1.57403        -0.034469     -0.043743      0.008506
      8.78414     11.86898      4.12026        -0.084295      0.005586     -0.054594
      7.33437     14.43161      9.05432        -0.018003      0.019166      0.087675
      7.45579     12.56478      6.90178         0.044738     -0.066238      0.013642
     10.11582     12.36269      6.72564        -0.016801     -0.013968      0.073663
     10.38327     14.22905      9.44767         0.074414      0.024542      0.015584
      5.86673     11.25352      9.23461         0.050432     -0.073695     -0.040485
      8.63840     15.54386      6.90404         0.033362      0.078945     -0.049954
      6.00793     14.92540      6.44941        -0.056168     -0.035228     -0.039556
      8.94538     11.86976      8.99140        -0.053730      0.009598     -0.040966
      7.49528     14.43304     13.92792        -0.007347      0.021465      0.021100
      7.61754     12.56276     11.77250         0.023453      0.010550      0.021965
     10.27644     12.36182     11.59918         0.020546      0.007169      0.098555
     10.54549     14.23006     14.31819         0.050382      0.027583      0.002130
      6.02590     11.25390     14.10882         0.036269     -0.051369     -0.046807
      8.80147     15.54651     11.77467        -0.016970      0.045420     -0.017576
      6.16699     14.92938     11.32283        -0.013160     -0.057578     -0.029040
      9.10479     11.87086     13.86448        -0.062300      0.011382     -0.006369
     11.54257      4.35809      5.06335         0.035980     -0.028938      0.036368
      2.88923      1.00577      2.31322         0.027539      0.026376      0.079741
     11.70165      4.35698      9.93644         0.039712     -0.034718      0.063572
      3.04962      1.00333      7.18443         0.044263      0.061878      0.070477
     11.86400      4.36002     14.80734         0.060633     -0.073215      0.073901
      3.21179      1.00549     12.05916         0.041714      0.032934      0.060479
     11.54746      9.71712      5.06057         0.017165     -0.036486      0.043196
      2.89918      6.36260      2.31434         0.005781      0.039497      0.093136
     11.70872      9.71672      9.93272        -0.001106     -0.040387      0.094353
      3.05720      6.36143      7.18740         0.043423      0.044411      0.089546
     11.86660      9.71772     14.80592         0.044014     -0.044077      0.083040
      3.22063      6.36206     12.06073         0.020170      0.038716      0.041076
     11.53832     15.07362      5.05930         0.039307     -0.025932      0.061517
      2.89230     11.72215      2.31774         0.044475      0.037135      0.063504
     11.69865     15.07358      9.93199         0.028430     -0.026919      0.081999
      3.05466     11.71922      7.18874         0.060537      0.071849      0.078943
     11.85902     15.07612     14.80328         0.045489     -0.065127      0.065340
      3.21605     11.72110     12.06315         0.034839      0.031065      0.038183
      5.83060      4.35814      4.85721         0.035691     -0.029577      0.035415
      8.60123      1.00579      2.51939         0.027362      0.026529      0.081198
      5.98960      4.35697      9.73018         0.041230     -0.036124      0.068567
      8.76161      1.00325      7.39064         0.044544      0.064171      0.068071
      6.15201      4.35998     14.60114         0.060963     -0.071639      0.072277
      8.92373      1.00558     12.26538         0.040912      0.032761      0.058041
      5.83544      9.71703      4.85429         0.017638     -0.039420      0.048214
      8.61120      6.36268      2.52053         0.003194      0.036786      0.090297
      5.99672      9.71671      9.72659         0.000533     -0.039940      0.093332
      8.76928      6.36150      7.39362         0.041157      0.044634      0.089463
      6.15456      9.71771     14.59974         0.042768     -0.045005      0.081893
      8.93267      6.36205     12.26700         0.018418      0.039815      0.037774
      5.82633     15.07365      4.85322         0.040663     -0.027724      0.060806
      8.60437     11.72219      2.52395         0.046560      0.031184      0.064413
      5.98672     15.07361      9.72580         0.024632     -0.027711      0.081491
      8.76666     11.71937      7.39496         0.060523      0.065574      0.075088
      6.14712     15.07608     14.59720         0.043206     -0.063533      0.060411
      8.92810     11.72121     12.26946         0.031737      0.027303      0.031439
 -----------------------------------------------------------------------------------
    total drift:                               -0.167647     -0.002857     -4.579953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.05075288 eV

  energy  without entropy=    -2068.05075288  energy(sigma->0) =    -2068.05075288

 d Force = 0.3915272E-02[-0.247E-02, 0.103E-01]  d Energy =-0.2237225E-02 0.615E-02
 d Force =-0.9686841E+01[-0.966E+01,-0.971E+01]  d Ewald  =-0.3666519E+01-0.602E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8729: real time      2.8744


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0786
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23615.67 KBytes
  max/ min on nodes  :       5904.30       5903.56

    ORTHCH:  cpu time      0.8669: real time      0.8676
     LOOP+:  cpu time    118.6493: real time    118.8736


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1114: real time      1.1117
    SETDIJ:  cpu time      1.7597: real time      1.7607
     EDDAV:  cpu time     12.2646: real time     12.2734
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.3589: real time      0.3611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.4991: real time     15.5114

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.5597029E-01  (-0.1754473E+01)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.3497046 magnetization     101.1433691

 Broyden mixing:
  rms(total) = 0.20498E+00    rms(broyden)= 0.20461E+00
  rms(prec ) = 0.20793E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29100.35020489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.68707762
  PAW double counting   =    189764.20822296  -190639.65080611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7950.09294942
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2067.99471844 eV

  energy without entropy =    -2067.99471844  energy(sigma->0) =    -2067.99471844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1222: real time      1.1393
    SETDIJ:  cpu time      1.7696: real time      1.7701
    EDDIAG:  cpu time      2.4151: real time      2.4168
  RMM-DIIS:  cpu time      8.4445: real time      8.4512
    ORTHCH:  cpu time      0.7019: real time      0.7030
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3556: real time      0.3556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8115: real time     14.8385

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.5915587E-01  (-0.3797304E-01)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.5915861 magnetization     101.0841898

 Broyden mixing:
  rms(total) = 0.16719E+00    rms(broyden)= 0.16715E+00
  rms(prec ) = 0.17072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.5490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29101.57818775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.06744000
  PAW double counting   =    189986.61274945  -190861.03131139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7950.32850601
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05387431 eV

  energy without entropy =    -2068.05387431  energy(sigma->0) =    -2068.05387431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1247: real time      1.1396
    SETDIJ:  cpu time      1.7514: real time      1.7523
    EDDIAG:  cpu time      2.3969: real time      2.3992
  RMM-DIIS:  cpu time      8.8391: real time      8.8466
    ORTHCH:  cpu time      0.6898: real time      0.6937
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3485: real time      0.3485
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1525: real time     15.1821

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1671421E-01  (-0.8370885E-02)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.3359800 magnetization     101.1377387

 Broyden mixing:
  rms(total) = 0.11996E+00    rms(broyden)= 0.11994E+00
  rms(prec ) = 0.12241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5233
  0.6971  0.3495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29103.46705345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.77593646
  PAW double counting   =    190024.78695264  -190900.14688227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.22348331
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.07058853 eV

  energy without entropy =    -2068.07058853  energy(sigma->0) =    -2068.07058853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1233: real time      1.1389
    SETDIJ:  cpu time      1.7585: real time      1.7590
    EDDIAG:  cpu time      2.3832: real time      2.3849
  RMM-DIIS:  cpu time      8.8514: real time      8.8590
    ORTHCH:  cpu time      0.7103: real time      0.7153
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3585: real time      0.3592
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.1876: real time     15.2188

 eigenvalue-minimisations  :  3807
 total energy-change (2. order) : 0.8909733E-03  (-0.1487439E-02)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.4588494 magnetization     101.1056468

 Broyden mixing:
  rms(total) = 0.56778E-01    rms(broyden)= 0.56760E-01
  rms(prec ) = 0.58241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  1.1465  0.6836  0.3274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29103.45812447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.11926767
  PAW double counting   =    190031.08832175  -190906.06292724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.96017664
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06969755 eV

  energy without entropy =    -2068.06969755  energy(sigma->0) =    -2068.06969755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1353
    SETDIJ:  cpu time      1.7635: real time      1.7643
    EDDIAG:  cpu time      2.4138: real time      2.4151
  RMM-DIIS:  cpu time      8.5110: real time      8.5232
    ORTHCH:  cpu time      0.7017: real time      0.7018
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3518: real time      0.3525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8659: real time     14.8945

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.3666602E-03  (-0.5092569E-03)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.4110932 magnetization     101.1097935

 Broyden mixing:
  rms(total) = 0.39400E-01    rms(broyden)= 0.39384E-01
  rms(prec ) = 0.39942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9465
  2.0097  0.8448  0.6155  0.3161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29104.32906682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03807459
  PAW double counting   =    190021.15312163  -190896.22134083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.91406085
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06933089 eV

  energy without entropy =    -2068.06933089  energy(sigma->0) =    -2068.06933089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1265: real time      1.1419
    SETDIJ:  cpu time      1.7614: real time      1.7623
    EDDIAG:  cpu time      2.3518: real time      2.3533
  RMM-DIIS:  cpu time      8.5090: real time      8.5170
    ORTHCH:  cpu time      0.7425: real time      0.7497
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3567: real time      0.3568
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.8506: real time     14.8837

 eigenvalue-minimisations  :  3626
 total energy-change (2. order) : 0.6736771E-04  (-0.2557849E-03)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.4250866 magnetization     101.1077667

 Broyden mixing:
  rms(total) = 0.14453E-01    rms(broyden)= 0.14413E-01
  rms(prec ) = 0.14572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9740
  2.2629  1.0647  0.3158  0.6858  0.5406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29104.52073645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08123355
  PAW double counting   =    190001.09672130  -190876.12542484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.80499847
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06926352 eV

  energy without entropy =    -2068.06926352  energy(sigma->0) =    -2068.06926352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1243: real time      1.1415
    SETDIJ:  cpu time      1.7603: real time      1.7607
    EDDIAG:  cpu time      2.4484: real time      2.4500
  RMM-DIIS:  cpu time      7.7572: real time      7.7643
    ORTHCH:  cpu time      0.7064: real time      0.7119
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     13.7973: real time     13.8291

 eigenvalue-minimisations  :  3033
 total energy-change (2. order) :-0.5096945E-04  (-0.4556464E-04)
 number of electron    1296.0000183 magnetization     144.0000032
 augmentation part      230.4250866 magnetization     101.1077667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.86393792
  Ewald energy   TEWEN  =    -60081.96203110
  -Hartree energ DENC   =    -29104.42539578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07579832
  PAW double counting   =    189994.74284436  -190869.69253026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.97397253
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06931449 eV

  energy without entropy =    -2068.06931449  energy(sigma->0) =    -2068.06931449


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7128       2 -54.7129       3 -54.7110       4 -54.7130       5 -54.7103
       6 -54.7095       7 -54.7105       8 -54.7102       9 -54.7086      10 -54.7115
      11 -54.7105      12 -54.7085      13 -54.7127      14 -54.7102      15 -54.7096
      16 -54.7127      17 -54.7132      18 -54.7117      19 -54.7128      20 -54.7130
      21 -54.7111      22 -54.7128      23 -54.7103      24 -54.7092      25 -54.7104
      26 -54.7100      27 -54.7088      28 -54.7111      29 -54.7105      30 -54.7082
      31 -54.7125      32 -54.7103      33 -54.7096      34 -54.7127      35 -54.7133
      36 -54.7115      37 -77.0032      38 -76.9650      39 -77.0103      40 -76.9596
      41 -77.2764      42 -77.2702      43 -76.8808      44 -76.8830      45 -77.0022
      46 -76.9592      47 -77.0006      48 -76.9593      49 -77.2744      50 -77.2668
      51 -76.8960      52 -76.8838      53 -76.9962      54 -76.9628      55 -77.0043
      56 -76.9592      57 -77.2748      58 -77.2686      59 -76.8936      60 -76.8983
      61 -76.9958      62 -76.9545      63 -77.0050      64 -76.9540      65 -77.2669
      66 -77.2670      67 -76.8877      68 -76.8873      69 -77.0056      70 -76.9617
      71 -76.9974      72 -76.9554      73 -77.2667      74 -77.2678      75 -76.8947
      76 -76.8863      77 -76.9973      78 -76.9539      79 -76.9955      80 -76.9613
      81 -77.2666      82 -77.2680      83 -76.8873      84 -76.8957      85 -77.0041
      86 -76.9582      87 -77.0008      88 -76.9628      89 -77.2682      90 -77.2751
      91 -76.8838      92 -76.8934      93 -77.0097      94 -76.9592      95 -76.9972
      96 -76.9636      97 -77.2704      98 -77.2751      99 -76.8984     100 -76.8809
     101 -77.0011     102 -76.9607     103 -77.0025     104 -76.9585     105 -77.2666
     106 -77.2774     107 -76.8830     108 -76.8969     109 -77.0035     110 -76.9643
     111 -77.0102     112 -76.9599     113 -77.2761     114 -77.2696     115 -76.8815
     116 -76.8830     117 -77.0011     118 -76.9582     119 -77.0008     120 -76.9585
     121 -77.2752     122 -77.2662     123 -76.8960     124 -76.8840     125 -76.9960
     126 -76.9622     127 -77.0045     128 -76.9586     129 -77.2755     130 -77.2683
     131 -76.8938     132 -76.8995     133 -76.9959     134 -76.9536     135 -77.0058
     136 -76.9532     137 -77.2681     138 -77.2661     139 -76.8886     140 -76.8873
     141 -77.0067     142 -76.9615     143 -76.9982     144 -76.9543     145 -77.2676
     146 -77.2670     147 -76.8951     148 -76.8880     149 -76.9975     150 -76.9526
     151 -76.9959     152 -76.9607     153 -77.2672     154 -77.2667     155 -76.8889
     156 -76.8962     157 -77.0037     158 -76.9582     159 -77.0015     160 -76.9633
     161 -77.2675     162 -77.2746     163 -76.8845     164 -76.8934     165 -77.0097
     166 -76.9595     167 -76.9971     168 -76.9643     169 -77.2702     170 -77.2758
     171 -76.8990     172 -76.8813     173 -77.0007     174 -76.9601     175 -77.0037
     176 -76.9586     177 -77.2669     178 -77.2776     179 -76.8830     180 -76.8974
     181 -89.9356     182 -89.9404     183 -89.9346     184 -89.9466     185 -89.9485
     186 -89.9403     187 -89.9419     188 -89.9364     189 -89.9361     190 -89.9342
     191 -89.9332     192 -89.9415     193 -89.9391     194 -89.9348     195 -89.9412
     196 -89.9476     197 -89.9463     198 -89.9356     199 -89.9351     200 -89.9409
     201 -89.9347     202 -89.9464     203 -89.9485     204 -89.9394     205 -89.9422
     206 -89.9360     207 -89.9353     208 -89.9330     209 -89.9326     210 -89.9414
     211 -89.9395     212 -89.9345     213 -89.9415     214 -89.9488     215 -89.9462
     216 -89.9356



 E-fermi :   1.2173     XC(G=0): -10.3023     alpha+bet : -9.3180

 Fermi energy:         1.2173427224

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7064      1.00000
      2     -19.5543      1.00000
      3     -19.5534      1.00000
      4     -19.5378      1.00000
      5     -19.5334      1.00000
      6     -19.4636      1.00000
      7     -19.4635      1.00000
      8     -19.4117      1.00000
      9     -19.4111      1.00000
     10     -19.4086      1.00000
     11     -19.4051      1.00000
     12     -19.4050      1.00000
     13     -19.4049      1.00000
     14     -19.3881      1.00000
     15     -19.3879      1.00000
     16     -19.3864      1.00000
     17     -19.3863      1.00000
     18     -19.3492      1.00000
     19     -19.3488      1.00000
     20     -19.3206      1.00000
     21     -19.3203      1.00000
     22     -19.3158      1.00000
     23     -19.3154      1.00000
     24     -19.2866      1.00000
     25     -19.2863      1.00000
     26     -19.2817      1.00000
     27     -19.2813      1.00000
     28     -19.2628      1.00000
     29     -19.2610      1.00000
     30     -19.2603      1.00000
     31     -19.2536      1.00000
     32     -19.2427      1.00000
     33     -19.2426      1.00000
     34     -19.2385      1.00000
     35     -19.2353      1.00000
     36     -19.1953      1.00000
     37     -18.3802      1.00000
     38     -18.3778      1.00000
     39     -18.3706      1.00000
     40     -18.3682      1.00000
     41     -18.3677      1.00000
     42     -18.3668      1.00000
     43     -18.3098      1.00000
     44     -18.2982      1.00000
     45     -18.2979      1.00000
     46     -18.2950      1.00000
     47     -18.2950      1.00000
     48     -18.2935      1.00000
     49     -18.2934      1.00000
     50     -18.2902      1.00000
     51     -18.2899      1.00000
     52     -18.2771      1.00000
     53     -18.2769      1.00000
     54     -18.2737      1.00000
     55     -18.2734      1.00000
     56     -18.2585      1.00000
     57     -18.2567      1.00000
     58     -18.2278      1.00000
     59     -18.2273      1.00000
     60     -18.2182      1.00000
     61     -18.2158      1.00000
     62     -18.2154      1.00000
     63     -18.2138      1.00000
     64     -18.1772      1.00000
     65     -18.1769      1.00000
     66     -18.1648      1.00000
     67     -18.1647      1.00000
     68     -18.1199      1.00000
     69     -18.1163      1.00000
     70     -18.0995      1.00000
     71     -18.0952      1.00000
     72     -18.0876      1.00000
     73     -18.0874      1.00000
     74     -18.0601      1.00000
     75     -18.0599      1.00000
     76     -18.0588      1.00000
     77     -18.0576      1.00000
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    896      12.2992      0.00000
 Fermi energy:         1.2173427224

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4738      1.00000
      2     -19.3178      1.00000
      3     -19.3167      1.00000
      4     -19.3032      1.00000
      5     -19.2987      1.00000
      6     -19.2249      1.00000
      7     -19.2248      1.00000
      8     -19.1723      1.00000
      9     -19.1721      1.00000
     10     -19.1695      1.00000
     11     -19.1688      1.00000
     12     -19.1686      1.00000
     13     -19.1659      1.00000
     14     -19.1430      1.00000
     15     -19.1428      1.00000
     16     -19.1410      1.00000
     17     -19.1408      1.00000
     18     -19.1110      1.00000
     19     -19.1107      1.00000
     20     -19.0781      1.00000
     21     -19.0777      1.00000
     22     -19.0731      1.00000
     23     -19.0727      1.00000
     24     -19.0416      1.00000
     25     -19.0413      1.00000
     26     -19.0368      1.00000
     27     -19.0364      1.00000
     28     -19.0205      1.00000
     29     -19.0153      1.00000
     30     -18.9994      1.00000
     31     -18.9970      1.00000
     32     -18.9906      1.00000
     33     -18.9900      1.00000
     34     -18.9860      1.00000
     35     -18.9831      1.00000
     36     -18.9445      1.00000
     37     -18.2113      1.00000
     38     -18.2075      1.00000
     39     -18.1729      1.00000
     40     -18.1717      1.00000
     41     -18.1689      1.00000
     42     -18.1686      1.00000
     43     -18.0919      1.00000
     44     -18.0916      1.00000
     45     -18.0890      1.00000
     46     -18.0874      1.00000
     47     -18.0873      1.00000
     48     -18.0736      1.00000
     49     -18.0735      1.00000
     50     -18.0697      1.00000
     51     -18.0694      1.00000
     52     -18.0665      1.00000
     53     -18.0663      1.00000
     54     -18.0627      1.00000
     55     -18.0624      1.00000
     56     -18.0177      1.00000
     57     -18.0158      1.00000
     58     -17.9903      1.00000
     59     -17.9865      1.00000
     60     -17.9848      1.00000
     61     -17.9836      1.00000
     62     -17.9745      1.00000
     63     -17.9741      1.00000
     64     -17.9463      1.00000
     65     -17.9461      1.00000
     66     -17.9259      1.00000
     67     -17.9256      1.00000
     68     -17.8898      1.00000
     69     -17.8880      1.00000
     70     -17.8858      1.00000
     71     -17.8827      1.00000
     72     -17.8624      1.00000
     73     -17.8160      1.00000
     74     -17.8159      1.00000
     75     -17.7625      1.00000
     76     -17.7623      1.00000
     77     -17.7603      1.00000
     78     -17.7601      1.00000
     79     -17.7598      1.00000
     80     -17.7557      1.00000
     81     -17.7539      1.00000
     82     -17.7514      1.00000
     83     -17.7491      1.00000
     84     -17.7415      1.00000
     85     -17.7413      1.00000
     86     -17.7267      1.00000
     87     -17.7252      1.00000
     88     -17.7241      1.00000
     89     -17.7239      1.00000
     90     -17.7238      1.00000
     91     -17.7228      1.00000
     92     -17.7039      1.00000
     93     -17.7037      1.00000
     94     -17.6991      1.00000
     95     -17.6988      1.00000
     96     -17.6804      1.00000
     97     -17.6802      1.00000
     98     -17.6763      1.00000
     99     -17.6761      1.00000
    100     -17.6598      1.00000
    101     -17.6593      1.00000
    102     -17.6583      1.00000
    103     -17.6581      1.00000
    104     -17.6559      1.00000
    105     -17.6523      1.00000
    106     -17.6509      1.00000
    107     -17.6472      1.00000
    108     -17.6360      1.00000
    109     -17.6358      1.00000
    110     -17.6334      1.00000
    111     -17.6332      1.00000
    112     -17.6331      1.00000
    113     -17.6261      1.00000
    114     -17.6255      1.00000
    115     -17.6246      1.00000
    116     -17.6230      1.00000
    117     -17.6047      1.00000
    118     -17.6036      1.00000
    119     -17.6003      1.00000
    120     -17.5999      1.00000
    121     -17.5984      1.00000
    122     -17.5983      1.00000
    123     -17.5981      1.00000
    124     -17.5974      1.00000
    125     -17.5973      1.00000
    126     -17.5956      1.00000
    127     -17.5934      1.00000
    128     -17.5918      1.00000
    129     -17.5915      1.00000
    130     -17.5907      1.00000
    131     -17.5903      1.00000
    132     -17.5875      1.00000
    133     -17.5856      1.00000
    134     -17.5782      1.00000
    135     -17.5780      1.00000
    136     -17.5470      1.00000
    137     -17.5468      1.00000
    138     -17.5452      1.00000
    139     -17.5450      1.00000
    140     -17.5405      1.00000
    141     -17.5404      1.00000
    142     -17.5247      1.00000
    143     -17.5237      1.00000
    144     -17.4892      1.00000
    145      -6.3417      1.00000
    146      -6.3388      1.00000
    147      -6.2978      1.00000
    148      -6.2331      1.00000
    149      -6.2293      1.00000
    150      -6.2120      1.00000
    151      -6.2118      1.00000
    152      -6.1805      1.00000
    153      -6.1802      1.00000
    154      -6.1583      1.00000
    155      -6.1555      1.00000
    156      -6.1542      1.00000
    157      -6.1517      1.00000
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    159      -6.1116      1.00000
    160      -6.1116      1.00000
    161      -6.1054      1.00000
    162      -6.1022      1.00000
    163      -6.0949      1.00000
    164      -6.0917      1.00000
    165      -6.0896      1.00000
    166      -6.0866      1.00000
    167      -6.0520      1.00000
    168      -6.0518      1.00000
    169      -6.0472      1.00000
    170      -6.0469      1.00000
    171      -6.0241      1.00000
    172      -6.0240      1.00000
    173      -6.0197      1.00000
    174      -6.0194      1.00000
    175      -6.0183      1.00000
    176      -6.0122      1.00000
    177      -5.9576      1.00000
    178      -5.9575      1.00000
    179      -5.9526      1.00000
    180      -5.9526      1.00000
    181      -4.8747      1.00000
    182      -4.8171      1.00000
    183      -4.8121      1.00000
    184      -4.7249      1.00000
    185      -4.7248      1.00000
    186      -4.7056      1.00000
    187      -4.7020      1.00000
    188      -4.7009      1.00000
    189      -4.6985      1.00000
    190      -4.6897      1.00000
    191      -4.6895      1.00000
    192      -4.6861      1.00000
    193      -4.6859      1.00000
    194      -4.6807      1.00000
    195      -4.6805      1.00000
    196      -4.6761      1.00000
    197      -4.6760      1.00000
    198      -4.6379      1.00000
    199      -4.6367      1.00000
    200      -4.6182      1.00000
    201      -4.6180      1.00000
    202      -4.6041      1.00000
    203      -4.5988      1.00000
    204      -4.5656      1.00000
    205      -4.5646      1.00000
    206      -4.5622      1.00000
    207      -4.5618      1.00000
    208      -4.5615      1.00000
    209      -4.5606      1.00000
    210      -4.5589      1.00000
    211      -4.5588      1.00000
    212      -4.5375      1.00000
    213      -4.5327      1.00000
    214      -4.5324      1.00000
    215      -4.5052      1.00000
    216      -4.4985      1.00000
    217      -4.4221      1.00000
    218      -4.4221      1.00000
    219      -4.4198      1.00000
    220      -4.4186      1.00000
    221      -4.4184      1.00000
    222      -4.4180      1.00000
    223      -4.4029      1.00000
    224      -4.4022      1.00000
    225      -4.4019      1.00000
    226      -4.4000      1.00000
    227      -4.3145      1.00000
    228      -4.3107      1.00000
    229      -4.3103      1.00000
    230      -4.3102      1.00000
    231      -4.3087      1.00000
    232      -4.3084      1.00000
    233      -4.3079      1.00000
    234      -4.3073      1.00000
    235      -4.3012      1.00000
    236      -4.3011      1.00000
    237      -4.2995      1.00000
    238      -4.2993      1.00000
    239      -4.2948      1.00000
    240      -4.2944      1.00000
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    243      -4.2756      1.00000
    244      -4.2718      1.00000
    245      -4.2323      1.00000
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    248      -4.2231      1.00000
    249      -4.1477      1.00000
    250      -4.1477      1.00000
    251      -4.1140      1.00000
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    253      -4.0884      1.00000
    254      -4.0538      1.00000
    255      -4.0534      1.00000
    256      -4.0520      1.00000
    257      -4.0517      1.00000
    258      -4.0474      1.00000
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    261      -4.0440      1.00000
    262      -4.0424      1.00000
    263      -4.0409      1.00000
    264      -4.0399      1.00000
    265      -4.0326      1.00000
    266      -4.0260      1.00000
    267      -4.0237      1.00000
    268      -4.0018      1.00000
    269      -4.0017      1.00000
    270      -3.9974      1.00000
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    272      -3.9749      1.00000
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    276      -3.9401      1.00000
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    289      -3.2299      1.00000
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    896      12.6270      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.674  -0.061  -0.102  -0.048  -0.146 -11.066  -0.059  -0.098
 -0.061 -10.954   0.040  -0.126  -0.022  -0.059 -11.335   0.039
 -0.102   0.040 -10.505   0.037   0.134  -0.098   0.039 -10.902
 -0.048  -0.126   0.037 -10.715   0.049  -0.046  -0.123   0.036
 -0.146  -0.022   0.134   0.049 -10.663  -0.142  -0.021   0.129
-11.066  -0.059  -0.098  -0.046  -0.142 -11.419  -0.057  -0.095
 -0.059 -11.335   0.039  -0.123  -0.021  -0.057 -11.679   0.037
 -0.098   0.039 -10.902   0.036   0.129  -0.095   0.037 -11.260
 -0.046  -0.123   0.036 -11.104   0.048  -0.045  -0.119   0.035
 -0.142  -0.021   0.129   0.048 -11.054  -0.137  -0.021   0.125
 -0.001   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.001   0.007   0.014   0.009  -0.004   0.001   0.007
  0.026  -0.021   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.008   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.034   0.008  -0.014  -0.030  -0.008   0.034   0.007  -0.015
  0.029  -0.028   0.008   0.011   0.048   0.029  -0.028   0.008
  0.011   0.011   0.062  -0.010  -0.006   0.011   0.011   0.063
  0.044   0.011  -0.015  -0.039  -0.013   0.045   0.011  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.692   0.031   0.230   0.105   0.091  -8.188   0.030   0.222
  0.031  -7.543  -0.037   0.003   0.023   0.030  -8.044  -0.036
  0.230  -0.037  -7.878  -0.000  -0.227   0.222  -0.036  -8.370
  0.105   0.003  -0.000  -7.586  -0.116   0.101   0.003  -0.000
  0.091   0.023  -0.227  -0.116  -7.687   0.088   0.022  -0.220
 -8.188   0.030   0.222   0.101   0.088  -8.643   0.029   0.214
  0.030  -8.044  -0.036   0.003   0.022   0.029  -8.503  -0.035
  0.222  -0.036  -8.370  -0.000  -0.220   0.214  -0.035  -8.819
  0.101   0.003  -0.000  -8.086  -0.112   0.098   0.004   0.000
  0.088   0.022  -0.220  -0.112  -8.183   0.085   0.022  -0.212
  0.059  -0.015   0.005   0.021  -0.059   0.059  -0.015   0.005
  0.115  -0.030   0.010   0.041  -0.117   0.115  -0.030   0.011
 -0.007   0.028  -0.007  -0.008  -0.035  -0.005   0.026  -0.006
 -0.008  -0.011  -0.040   0.034   0.002  -0.007  -0.010  -0.036
 -0.034  -0.008   0.005   0.033   0.031  -0.031  -0.007   0.004
 -0.014   0.037  -0.010  -0.010  -0.048  -0.012   0.035  -0.010
 -0.010  -0.013  -0.053   0.042   0.003  -0.009  -0.012  -0.048
 -0.044  -0.010   0.010   0.043   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.882  -0.213   2.109  -1.666   1.814  -9.253   0.278  -1.343   1.966  -1.217  -0.702   0.114  -0.679  -0.185  -0.992   0.104
 -0.213  10.813   0.318   0.007  -2.018   0.276  -8.512  -0.398   0.064   2.087   0.164  -0.035   0.778  -0.306  -0.035  -0.113
  2.109   0.318   9.099  -2.082  -2.354  -1.341  -0.398  -8.166   1.803   1.559   0.082  -0.064  -0.006  -1.292  -0.100   0.013
 -1.666   0.007  -2.082  10.203   0.558   1.968   0.061   1.801  -8.087  -0.812  -0.417   0.039   0.035   0.531   0.744  -0.007
  1.814  -2.018  -2.354   0.558  10.097  -1.218   2.085   1.564  -0.809  -8.505   0.674  -0.070  -1.057   0.220   0.225   0.167
 -9.253   0.276  -1.341   1.968  -1.218   8.886  -0.349   0.659  -2.271   0.718   0.751  -0.141   0.692   0.168   1.097  -0.102
  0.278  -8.512  -0.398   0.061   2.085  -0.349   7.531   0.484  -0.139  -2.173  -0.169   0.040  -0.814   0.330   0.046   0.127
 -1.343  -0.398  -8.166   1.801   1.564   0.659   0.484   8.413  -1.605  -0.842  -0.096   0.061   0.036   1.415   0.007  -0.015
  1.966   0.064   1.803  -8.087  -0.809  -2.271  -0.139  -1.605   7.269   1.074   0.454  -0.063  -0.022  -0.564  -0.803   0.003
 -1.217   2.087   1.559  -0.812  -8.505   0.718  -2.173  -0.842   1.074   8.157  -0.771   0.105   1.122  -0.192  -0.311  -0.186
 -0.702   0.164   0.082  -0.417   0.674   0.751  -0.169  -0.096   0.454  -0.771   3.293  -0.615   0.085   0.041  -0.068  -0.018
  0.114  -0.035  -0.064   0.039  -0.070  -0.141   0.040   0.061  -0.063   0.105  -0.615   0.143  -0.019  -0.004   0.012   0.004
 -0.679   0.778  -0.006   0.035  -1.057   0.692  -0.814   0.036  -0.022   1.122   0.085  -0.019   0.619  -0.021   0.075  -0.103
 -0.185  -0.306  -1.292   0.531   0.220   0.168   0.330   1.415  -0.564  -0.192   0.041  -0.004  -0.021   0.509   0.059   0.003
 -0.992  -0.035  -0.100   0.744   0.225   1.097   0.046   0.007  -0.803  -0.311  -0.068   0.012   0.075   0.059   0.440  -0.012
  0.104  -0.113   0.013  -0.007   0.167  -0.102   0.127  -0.015   0.003  -0.186  -0.018   0.004  -0.103   0.003  -0.012   0.020
  0.005   0.043   0.210  -0.058  -0.017  -0.007  -0.052  -0.244   0.074   0.017  -0.006   0.001   0.003  -0.087  -0.009  -0.001
  0.164  -0.006  -0.024  -0.118  -0.040  -0.193   0.002   0.027   0.136   0.062   0.017  -0.003  -0.012  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.571   0.032   2.778  -0.323   2.448  -5.004   0.002  -2.141   0.346  -1.948   0.010  -0.039  -0.308  -0.188  -0.197   0.036
  0.032   9.206   0.004   0.155  -0.964  -0.001  -6.235  -0.027  -0.107   0.827  -0.008   0.001   0.276  -0.108  -0.063  -0.013
  2.778   0.004   5.126  -1.903  -2.898  -2.146  -0.034  -3.121   1.576   2.223  -0.075  -0.026   0.018  -0.328  -0.210   0.006
 -0.323   0.155  -1.903   8.321  -0.049   0.351  -0.109   1.570  -5.543  -0.049  -0.071  -0.033   0.013   0.278   0.211  -0.007
  2.448  -0.964  -2.898  -0.049   7.173  -1.954   0.823   2.228  -0.044  -4.681   0.055   0.066  -0.353   0.177  -0.043   0.024
 -5.004  -0.001  -2.146   0.351  -1.954   3.172  -0.013   1.685  -0.295   1.543  -0.023   0.032   0.220   0.142   0.120  -0.025
  0.002  -6.235  -0.034  -0.109   0.823  -0.013   4.118   0.030   0.074  -0.668   0.009  -0.001  -0.195   0.075   0.043   0.010
 -2.141  -0.027  -3.121   1.570   2.228   1.685   0.030   1.700  -1.262  -1.749   0.057   0.017  -0.020   0.212   0.180  -0.005
  0.346  -0.107   1.576  -5.543  -0.044  -0.295   0.074  -1.262   3.603   0.052   0.037   0.023  -0.012  -0.200  -0.144   0.005
 -1.948   0.827   2.223  -0.049  -4.681   1.543  -0.668  -1.749   0.052   2.920  -0.015  -0.050   0.245  -0.137   0.049  -0.018
  0.010  -0.008  -0.075  -0.071   0.055  -0.023   0.009   0.057   0.037  -0.015  -0.102   0.060  -0.008   0.002  -0.000   0.001
 -0.039   0.001  -0.026  -0.033   0.066   0.032  -0.001   0.017   0.023  -0.050   0.060  -0.013   0.001   0.003   0.000  -0.000
 -0.308   0.276   0.018   0.013  -0.353   0.220  -0.195  -0.020  -0.012   0.245  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.188  -0.108  -0.328   0.278   0.177   0.142   0.075   0.212  -0.200  -0.137   0.002   0.003  -0.004   0.039   0.021  -0.001
 -0.197  -0.063  -0.210   0.211  -0.043   0.120   0.043   0.180  -0.144   0.049  -0.000   0.000   0.007   0.021   0.016  -0.001
  0.036  -0.013   0.006  -0.007   0.024  -0.025   0.010  -0.005   0.005  -0.018   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.010  -0.006   0.000  -0.003   0.000   0.007   0.001  -0.000  -0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.021   0.002   0.001   0.000   0.004  -0.016   0.002  -0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.791   6.017   7.310
    2        0.502   0.790   6.016   7.308
    3        0.502   0.791   6.017   7.310
    4        0.502   0.792   6.018   7.311
    5        0.502   0.791   6.017   7.310
    6        0.503   0.794   6.020   7.318
    7        0.502   0.791   6.017   7.310
    8        0.502   0.790   6.017   7.309
    9        0.503   0.794   6.021   7.318
   10        0.502   0.790   6.017   7.310
   11        0.502   0.790   6.017   7.309
   12        0.503   0.794   6.020   7.318
   13        0.502   0.791   6.017   7.311
   14        0.502   0.791   6.017   7.310
   15        0.503   0.794   6.020   7.318
   16        0.502   0.790   6.016   7.309
   17        0.502   0.790   6.017   7.309
   18        0.502   0.791   6.017   7.309
   19        0.502   0.791   6.017   7.310
   20        0.502   0.790   6.016   7.308
   21        0.502   0.791   6.016   7.309
   22        0.502   0.791   6.017   7.311
   23        0.502   0.791   6.017   7.310
   24        0.503   0.794   6.020   7.318
   25        0.502   0.790   6.017   7.309
   26        0.502   0.790   6.017   7.309
   27        0.503   0.794   6.020   7.318
   28        0.502   0.790   6.017   7.310
   29        0.502   0.790   6.017   7.308
   30        0.503   0.794   6.021   7.318
   31        0.502   0.791   6.017   7.311
   32        0.502   0.791   6.017   7.310
   33        0.503   0.794   6.020   7.318
   34        0.502   0.791   6.017   7.310
   35        0.502   0.790   6.017   7.308
   36        0.502   0.791   6.017   7.310
   37        1.599   3.544   0.000   5.142
   38        1.600   3.540   0.000   5.140
   39        1.599   3.545   0.000   5.144
   40        1.600   3.541   0.000   5.140
   41        1.598   3.560   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.597   3.560   0.000   5.157
   44        1.597   3.561   0.000   5.158
   45        1.599   3.544   0.000   5.142
   46        1.600   3.539   0.000   5.139
   47        1.599   3.543   0.000   5.141
   48        1.600   3.541   0.000   5.140
   49        1.598   3.561   0.000   5.159
   50        1.598   3.561   0.000   5.159
   51        1.598   3.562   0.000   5.159
   52        1.597   3.560   0.000   5.158
   53        1.599   3.542   0.000   5.140
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.599   3.540   0.000   5.139
   57        1.598   3.560   0.000   5.158
   58        1.598   3.561   0.000   5.159
   59        1.598   3.562   0.000   5.159
   60        1.597   3.562   0.000   5.160
   61        1.599   3.542   0.000   5.141
   62        1.600   3.540   0.000   5.139
   63        1.599   3.544   0.000   5.143
   64        1.600   3.539   0.000   5.138
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.597   3.561   0.000   5.159
   68        1.597   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.540   0.000   5.139
   73        1.598   3.560   0.000   5.158
   74        1.598   3.559   0.000   5.157
   75        1.597   3.562   0.000   5.159
   76        1.597   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.142
   78        1.600   3.539   0.000   5.138
   79        1.599   3.542   0.000   5.141
   80        1.600   3.541   0.000   5.141
   81        1.598   3.559   0.000   5.157
   82        1.598   3.560   0.000   5.158
   83        1.597   3.561   0.000   5.159
   84        1.597   3.562   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.544   0.000   5.142
   88        1.600   3.540   0.000   5.140
   89        1.598   3.560   0.000   5.158
   90        1.598   3.561   0.000   5.159
   91        1.597   3.560   0.000   5.158
   92        1.598   3.562   0.000   5.159
   93        1.599   3.545   0.000   5.143
   94        1.599   3.540   0.000   5.139
   95        1.599   3.542   0.000   5.141
   96        1.600   3.540   0.000   5.139
   97        1.598   3.561   0.000   5.159
   98        1.598   3.560   0.000   5.158
   99        1.597   3.562   0.000   5.160
  100        1.597   3.560   0.000   5.157
  101        1.599   3.543   0.000   5.142
  102        1.600   3.541   0.000   5.140
  103        1.599   3.544   0.000   5.142
  104        1.599   3.539   0.000   5.139
  105        1.598   3.561   0.000   5.159
  106        1.598   3.560   0.000   5.158
  107        1.597   3.561   0.000   5.158
  108        1.598   3.562   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.540   0.000   5.139
  111        1.599   3.545   0.000   5.143
  112        1.600   3.541   0.000   5.140
  113        1.598   3.560   0.000   5.158
  114        1.598   3.561   0.000   5.159
  115        1.597   3.560   0.000   5.157
  116        1.597   3.561   0.000   5.158
  117        1.599   3.544   0.000   5.142
  118        1.600   3.539   0.000   5.138
  119        1.599   3.543   0.000   5.142
  120        1.600   3.540   0.000   5.140
  121        1.598   3.561   0.000   5.159
  122        1.598   3.561   0.000   5.159
  123        1.598   3.562   0.000   5.159
  124        1.597   3.560   0.000   5.158
  125        1.599   3.542   0.000   5.140
  126        1.600   3.541   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.599   3.540   0.000   5.139
  129        1.598   3.560   0.000   5.158
  130        1.598   3.560   0.000   5.158
  131        1.598   3.562   0.000   5.160
  132        1.597   3.562   0.000   5.160
  133        1.599   3.542   0.000   5.141
  134        1.600   3.540   0.000   5.139
  135        1.599   3.544   0.000   5.143
  136        1.600   3.539   0.000   5.138
  137        1.598   3.560   0.000   5.158
  138        1.598   3.560   0.000   5.158
  139        1.597   3.562   0.000   5.159
  140        1.597   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.140
  143        1.599   3.544   0.000   5.142
  144        1.600   3.540   0.000   5.139
  145        1.598   3.560   0.000   5.158
  146        1.598   3.559   0.000   5.157
  147        1.597   3.562   0.000   5.159
  148        1.597   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.142
  150        1.600   3.539   0.000   5.138
  151        1.599   3.542   0.000   5.141
  152        1.600   3.541   0.000   5.140
  153        1.598   3.559   0.000   5.157
  154        1.598   3.560   0.000   5.158
  155        1.597   3.561   0.000   5.159
  156        1.597   3.562   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.544   0.000   5.142
  160        1.600   3.541   0.000   5.140
  161        1.598   3.560   0.000   5.158
  162        1.598   3.561   0.000   5.159
  163        1.597   3.560   0.000   5.158
  164        1.598   3.562   0.000   5.159
  165        1.599   3.545   0.000   5.143
  166        1.599   3.540   0.000   5.139
  167        1.599   3.542   0.000   5.140
  168        1.600   3.540   0.000   5.139
  169        1.598   3.561   0.000   5.159
  170        1.598   3.560   0.000   5.158
  171        1.597   3.562   0.000   5.160
  172        1.597   3.560   0.000   5.157
  173        1.599   3.543   0.000   5.142
  174        1.600   3.541   0.000   5.140
  175        1.599   3.544   0.000   5.142
  176        1.599   3.539   0.000   5.139
  177        1.598   3.561   0.000   5.159
  178        1.598   3.560   0.000   5.159
  179        1.597   3.561   0.000   5.158
  180        1.598   3.562   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.021   0.000   1.680
  184        0.658   1.018   0.000   1.677
  185        0.658   1.017   0.000   1.675
  186        0.659   1.021   0.000   1.680
  187        0.659   1.019   0.000   1.678
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.019   0.000   1.678
  193        0.659   1.021   0.000   1.680
  194        0.659   1.021   0.000   1.680
  195        0.659   1.020   0.000   1.679
  196        0.658   1.018   0.000   1.676
  197        0.659   1.018   0.000   1.677
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.681
  200        0.659   1.020   0.000   1.679
  201        0.659   1.021   0.000   1.680
  202        0.659   1.018   0.000   1.677
  203        0.658   1.017   0.000   1.676
  204        0.659   1.021   0.000   1.680
  205        0.659   1.019   0.000   1.678
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.681
  209        0.659   1.021   0.000   1.681
  210        0.659   1.019   0.000   1.678
  211        0.659   1.021   0.000   1.680
  212        0.659   1.021   0.000   1.680
  213        0.659   1.020   0.000   1.679
  214        0.658   1.017   0.000   1.676
  215        0.659   1.018   0.000   1.677
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        271.979 576.594 216.6351065.208



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.223   3.312
    2        0.020   0.069   3.226   3.316
    3        0.020   0.069   3.224   3.314
    4        0.020   0.069   3.223   3.313
    5        0.020   0.069   3.224   3.313
    6        0.020   0.069   3.222   3.311
    7        0.020   0.069   3.223   3.313
    8        0.020   0.069   3.225   3.314
    9        0.020   0.069   3.220   3.309
   10        0.020   0.069   3.224   3.313
   11        0.020   0.069   3.225   3.314
   12        0.020   0.069   3.220   3.310
   13        0.020   0.069   3.224   3.313
   14        0.020   0.069   3.224   3.313
   15        0.020   0.069   3.222   3.311
   16        0.020   0.069   3.224   3.313
   17        0.020   0.069   3.226   3.315
   18        0.020   0.069   3.225   3.314
   19        0.020   0.069   3.224   3.313
   20        0.020   0.069   3.226   3.316
   21        0.020   0.069   3.225   3.314
   22        0.020   0.069   3.224   3.313
   23        0.020   0.069   3.224   3.313
   24        0.020   0.069   3.222   3.311
   25        0.020   0.069   3.224   3.313
   26        0.020   0.069   3.225   3.314
   27        0.020   0.069   3.220   3.310
   28        0.020   0.069   3.224   3.313
   29        0.020   0.069   3.225   3.315
   30        0.020   0.069   3.220   3.310
   31        0.020   0.069   3.224   3.313
   32        0.020   0.069   3.224   3.313
   33        0.020   0.069   3.221   3.311
   34        0.020   0.069   3.224   3.313
   35        0.020   0.069   3.226   3.316
   36        0.020   0.069   3.224   3.313
   37        0.006   0.133   0.000   0.140
   38        0.006   0.116   0.000   0.122
   39        0.006   0.133   0.000   0.140
   40        0.006   0.115   0.000   0.121
   41        0.009   0.042   0.000   0.050
   42        0.009   0.044   0.000   0.052
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.144
   45        0.006   0.134   0.000   0.140
   46        0.006   0.115   0.000   0.121
   47        0.006   0.133   0.000   0.139
   48        0.006   0.116   0.000   0.122
   49        0.009   0.042   0.000   0.051
   50        0.009   0.043   0.000   0.052
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.133   0.000   0.140
   54        0.006   0.116   0.000   0.122
   55        0.006   0.133   0.000   0.139
   56        0.006   0.116   0.000   0.122
   57        0.009   0.042   0.000   0.051
   58        0.009   0.043   0.000   0.052
   59        0.012   0.131   0.000   0.143
   60        0.012   0.132   0.000   0.143
   61        0.006   0.134   0.000   0.140
   62        0.006   0.117   0.000   0.123
   63        0.006   0.134   0.000   0.140
   64        0.006   0.117   0.000   0.123
   65        0.009   0.042   0.000   0.051
   66        0.009   0.043   0.000   0.051
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.134   0.000   0.140
   70        0.006   0.117   0.000   0.123
   71        0.006   0.133   0.000   0.140
   72        0.006   0.117   0.000   0.123
   73        0.009   0.043   0.000   0.051
   74        0.009   0.043   0.000   0.051
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.133   0.000   0.140
   78        0.006   0.117   0.000   0.123
   79        0.006   0.133   0.000   0.140
   80        0.006   0.117   0.000   0.123
   81        0.009   0.043   0.000   0.051
   82        0.009   0.042   0.000   0.051
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.133   0.000   0.139
   86        0.006   0.116   0.000   0.122
   87        0.006   0.134   0.000   0.140
   88        0.006   0.116   0.000   0.122
   89        0.009   0.043   0.000   0.052
   90        0.009   0.042   0.000   0.051
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.133   0.000   0.140
   94        0.006   0.116   0.000   0.122
   95        0.006   0.133   0.000   0.140
   96        0.006   0.115   0.000   0.122
   97        0.009   0.044   0.000   0.052
   98        0.009   0.042   0.000   0.051
   99        0.012   0.132   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.133   0.000   0.139
  102        0.006   0.115   0.000   0.121
  103        0.006   0.133   0.000   0.140
  104        0.006   0.115   0.000   0.121
  105        0.009   0.043   0.000   0.052
  106        0.009   0.042   0.000   0.050
  107        0.012   0.132   0.000   0.144
  108        0.012   0.131   0.000   0.142
  109        0.006   0.133   0.000   0.140
  110        0.006   0.116   0.000   0.122
  111        0.006   0.133   0.000   0.140
  112        0.006   0.115   0.000   0.121
  113        0.009   0.042   0.000   0.050
  114        0.009   0.044   0.000   0.052
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.144
  117        0.006   0.134   0.000   0.140
  118        0.006   0.115   0.000   0.121
  119        0.006   0.133   0.000   0.139
  120        0.006   0.116   0.000   0.122
  121        0.009   0.042   0.000   0.051
  122        0.009   0.043   0.000   0.052
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.133   0.000   0.140
  126        0.006   0.116   0.000   0.122
  127        0.006   0.133   0.000   0.139
  128        0.006   0.116   0.000   0.122
  129        0.009   0.042   0.000   0.051
  130        0.009   0.043   0.000   0.052
  131        0.012   0.131   0.000   0.143
  132        0.012   0.132   0.000   0.143
  133        0.006   0.134   0.000   0.140
  134        0.006   0.117   0.000   0.123
  135        0.006   0.134   0.000   0.140
  136        0.006   0.117   0.000   0.123
  137        0.009   0.042   0.000   0.051
  138        0.009   0.043   0.000   0.051
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.134   0.000   0.140
  142        0.006   0.117   0.000   0.123
  143        0.006   0.133   0.000   0.140
  144        0.006   0.117   0.000   0.123
  145        0.009   0.043   0.000   0.051
  146        0.009   0.043   0.000   0.051
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.134   0.000   0.140
  150        0.006   0.117   0.000   0.123
  151        0.006   0.134   0.000   0.140
  152        0.006   0.117   0.000   0.123
  153        0.009   0.043   0.000   0.051
  154        0.009   0.042   0.000   0.051
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.133   0.000   0.139
  158        0.006   0.116   0.000   0.122
  159        0.006   0.134   0.000   0.140
  160        0.006   0.116   0.000   0.122
  161        0.009   0.043   0.000   0.052
  162        0.009   0.042   0.000   0.051
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.133   0.000   0.140
  166        0.006   0.116   0.000   0.122
  167        0.006   0.133   0.000   0.140
  168        0.006   0.115   0.000   0.122
  169        0.009   0.044   0.000   0.052
  170        0.009   0.042   0.000   0.051
  171        0.012   0.132   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.133   0.000   0.139
  174        0.006   0.115   0.000   0.121
  175        0.006   0.133   0.000   0.140
  176        0.006   0.115   0.000   0.122
  177        0.009   0.043   0.000   0.052
  178        0.009   0.042   0.000   0.050
  179        0.012   0.132   0.000   0.144
  180        0.012   0.131   0.000   0.143
  181        0.011   0.025   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.011   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.011   0.024   0.000   0.035
  186        0.011   0.025   0.000   0.035
  187        0.011   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.011   0.024   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.011   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.011   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.011   0.025   0.000   0.035
  199        0.011   0.025   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.011   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.011   0.024   0.000   0.035
  204        0.011   0.025   0.000   0.035
  205        0.011   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.011   0.024   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.011   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.011   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.011   0.025   0.000   0.035
--------------------------------------------------
tot          2.287  18.607 116.049 136.943

    CHARGE:  cpu time      0.1211: real time      0.1211
    FORLOC:  cpu time      0.0229: real time      0.0234
    FORNL :  cpu time      1.0210: real time      1.0218
    STRESS:  cpu time      7.3538: real time      7.3593
    FORCOR:  cpu time      1.1233: real time      1.1238
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.86394  3259.86394  3259.86394
  Ewald  -23225.13903-17319.23136-19538.48270    -0.28201     0.11902  1274.93932
  Hartree  8170.64780 10844.03257 10089.57685    -0.21220     0.07531   608.99984
  E(xc)   -6627.00189 -6634.23698 -6630.46980     0.00017     0.00047     3.15811
  Local   -3952.91302-12408.84680 -9493.60413     0.49813    -0.19952 -1932.04631
  n-local -2850.25736 -2775.04409 -2811.01888     0.00251     0.00281    -0.08603
  augment  2453.11919  2408.06788  2426.52905    -0.00103     0.00169    -1.80534
  Kinetic 22769.42638 22626.82441 22700.11111     0.00144     0.00139    47.85455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.25399     1.42957     2.50544     0.00702     0.00118     1.01414
  in kB      -1.34612     0.85376     1.49629     0.00419     0.00070     0.60566
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.75
      direct lattice vectors                 reciprocal lattice vectors
    11.417533454 -0.000001749  0.419719474     0.087692966  0.000000012 -0.002948089
    -0.000003865 16.086217678 -0.000048784     0.000000003  0.062165017  0.000000185
     0.491662266 -0.000043626 14.624839193    -0.002516708  0.000000207  0.068461428

  length of vectors
    11.425245495 16.086217678 14.633101284     0.087742507  0.062165017  0.068507670


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.206E+02 0.180E+02   0.296E+02 -.201E+02 -.176E+02   0.216E+01 -.595E+00 -.466E+00   0.132E-03 -.365E-02 0.297E-02
   -.314E+02 -.197E+02 0.181E+02   0.293E+02 0.192E+02 -.177E+02   0.218E+01 0.579E+00 -.470E+00   -.555E-03 0.828E-02 0.687E-03
   -.322E+02 0.208E+02 0.175E+02   0.302E+02 -.203E+02 -.171E+02   0.216E+01 -.587E+00 -.449E+00   -.130E-02 -.270E-02 -.685E-03
   -.318E+02 -.194E+02 0.186E+02   0.297E+02 0.189E+02 -.182E+02   0.218E+01 0.586E+00 -.469E+00   -.268E-02 0.966E-02 0.239E-02
   -.313E+02 0.207E+02 0.173E+02   0.293E+02 -.202E+02 -.168E+02   0.215E+01 -.577E+00 -.449E+00   0.216E-02 -.506E-02 -.176E-02
   -.321E+02 -.196E+02 0.178E+02   0.301E+02 0.191E+02 -.174E+02   0.217E+01 0.568E+00 -.447E+00   -.108E-02 0.760E-02 -.182E-02
   -.310E+02 0.206E+02 0.179E+02   0.290E+02 -.201E+02 -.175E+02   0.215E+01 -.601E+00 -.485E+00   0.974E-03 0.118E-02 -.667E-03
   -.311E+02 -.207E+02 0.178E+02   0.291E+02 0.202E+02 -.174E+02   0.215E+01 0.601E+00 -.476E+00   -.112E-02 -.246E-02 -.130E-02
   -.310E+02 0.202E+02 0.180E+02   0.290E+02 -.196E+02 -.176E+02   0.214E+01 -.587E+00 -.473E+00   -.109E-02 0.616E-05 -.495E-03
   -.310E+02 -.206E+02 0.180E+02   0.289E+02 0.201E+02 -.175E+02   0.215E+01 0.602E+00 -.486E+00   0.645E-03 -.189E-02 -.471E-03
   -.311E+02 0.207E+02 0.179E+02   0.291E+02 -.202E+02 -.175E+02   0.215E+01 -.601E+00 -.477E+00   -.120E-02 0.281E-02 -.648E-03
   -.310E+02 -.201E+02 0.179E+02   0.290E+02 0.196E+02 -.175E+02   0.214E+01 0.585E+00 -.471E+00   -.146E-02 0.529E-03 0.240E-03
   -.319E+02 0.196E+02 0.185E+02   0.298E+02 -.190E+02 -.181E+02   0.218E+01 -.588E+00 -.469E+00   -.286E-02 -.895E-02 0.234E-02
   -.314E+02 -.207E+02 0.173E+02   0.293E+02 0.202E+02 -.169E+02   0.215E+01 0.578E+00 -.448E+00   0.216E-02 0.484E-02 -.165E-02
   -.321E+02 0.197E+02 0.177E+02   0.301E+02 -.192E+02 -.173E+02   0.217E+01 -.567E+00 -.447E+00   -.119E-02 -.784E-02 -.134E-02
   -.317E+02 -.208E+02 0.180E+02   0.296E+02 0.202E+02 -.176E+02   0.216E+01 0.598E+00 -.465E+00   0.597E-03 0.358E-02 0.254E-02
   -.314E+02 0.198E+02 0.180E+02   0.293E+02 -.192E+02 -.176E+02   0.218E+01 -.580E+00 -.470E+00   -.587E-03 -.823E-02 0.108E-03
   -.322E+02 -.209E+02 0.174E+02   0.302E+02 0.205E+02 -.170E+02   0.216E+01 0.587E+00 -.450E+00   -.150E-02 0.255E-02 -.388E-03
   -.317E+02 0.207E+02 0.180E+02   0.296E+02 -.201E+02 -.176E+02   0.216E+01 -.596E+00 -.465E+00   0.120E-03 -.385E-02 0.302E-02
   -.315E+02 -.197E+02 0.181E+02   0.294E+02 0.192E+02 -.177E+02   0.218E+01 0.580E+00 -.470E+00   -.585E-03 0.862E-02 0.688E-03
   -.322E+02 0.208E+02 0.175E+02   0.302E+02 -.204E+02 -.171E+02   0.216E+01 -.587E+00 -.448E+00   -.123E-02 -.257E-02 -.603E-03
   -.319E+02 -.194E+02 0.186E+02   0.297E+02 0.189E+02 -.182E+02   0.218E+01 0.587E+00 -.470E+00   -.270E-02 0.948E-02 0.232E-02
   -.313E+02 0.207E+02 0.172E+02   0.293E+02 -.202E+02 -.168E+02   0.215E+01 -.578E+00 -.448E+00   0.230E-02 -.514E-02 -.189E-02
   -.322E+02 -.197E+02 0.177E+02   0.301E+02 0.192E+02 -.173E+02   0.217E+01 0.567E+00 -.446E+00   -.987E-03 0.765E-02 -.180E-02
   -.310E+02 0.206E+02 0.179E+02   0.290E+02 -.201E+02 -.175E+02   0.215E+01 -.601E+00 -.484E+00   0.101E-02 0.125E-02 -.592E-03
   -.312E+02 -.207E+02 0.179E+02   0.291E+02 0.202E+02 -.175E+02   0.215E+01 0.600E+00 -.477E+00   -.128E-02 -.254E-02 -.119E-02
   -.311E+02 0.202E+02 0.180E+02   0.290E+02 -.196E+02 -.176E+02   0.214E+01 -.586E+00 -.473E+00   -.101E-02 0.506E-04 -.457E-03
   -.311E+02 -.206E+02 0.180E+02   0.290E+02 0.201E+02 -.175E+02   0.215E+01 0.602E+00 -.486E+00   0.795E-03 -.164E-02 -.496E-03
   -.312E+02 0.207E+02 0.179E+02   0.292E+02 -.202E+02 -.174E+02   0.215E+01 -.601E+00 -.476E+00   -.109E-02 0.291E-02 -.497E-03
   -.310E+02 -.202E+02 0.179E+02   0.290E+02 0.197E+02 -.175E+02   0.214E+01 0.584E+00 -.471E+00   -.148E-02 0.661E-03 0.230E-03
   -.319E+02 0.196E+02 0.185E+02   0.298E+02 -.190E+02 -.181E+02   0.218E+01 -.587E+00 -.468E+00   -.300E-02 -.886E-02 0.251E-02
   -.313E+02 -.207E+02 0.173E+02   0.293E+02 0.202E+02 -.169E+02   0.215E+01 0.578E+00 -.448E+00   0.208E-02 0.464E-02 -.199E-02
   -.321E+02 0.197E+02 0.177E+02   0.301E+02 -.192E+02 -.173E+02   0.217E+01 -.567E+00 -.447E+00   -.121E-02 -.792E-02 -.142E-02
   -.317E+02 -.208E+02 0.180E+02   0.296E+02 0.202E+02 -.176E+02   0.216E+01 0.597E+00 -.466E+00   0.438E-03 0.373E-02 0.278E-02
   -.314E+02 0.198E+02 0.180E+02   0.293E+02 -.193E+02 -.176E+02   0.218E+01 -.581E+00 -.470E+00   -.648E-03 -.837E-02 0.159E-03
   -.322E+02 -.209E+02 0.175E+02   0.302E+02 0.205E+02 -.171E+02   0.216E+01 0.587E+00 -.450E+00   -.165E-02 0.236E-02 -.307E-03
   -.791E+02 0.213E+02 -.983E+02   0.105E+03 -.323E+02 0.108E+03   -.254E+02 0.110E+02 -.923E+01   -.578E-02 -.463E-02 0.265E-02
   0.887E+02 0.996E+02 0.632E+02   -.115E+03 -.104E+03 -.784E+02   0.267E+02 0.443E+01 0.151E+02   0.386E-02 0.522E-02 0.885E-02
   -.789E+02 -.197E+02 -.985E+02   0.104E+03 0.307E+02 0.108E+03   -.255E+02 -.110E+02 -.916E+01   -.638E-02 0.566E-02 0.229E-02
   0.882E+02 -.972E+02 0.631E+02   -.115E+03 0.102E+03 -.785E+02   0.265E+02 -.443E+01 0.154E+02   0.358E-02 0.729E-02 0.717E-02
   -.102E+03 0.514E+01 0.596E+02   0.115E+03 0.112E+02 -.749E+02   -.130E+02 -.163E+02 0.153E+02   0.929E-02 -.183E-01 -.501E-02
   -.103E+03 -.381E+01 0.606E+02   0.116E+03 -.125E+02 -.760E+02   -.128E+02 0.164E+02 0.154E+02   0.487E-02 0.115E-01 -.597E-03
   0.115E+03 -.568E+02 -.370E+02   -.128E+03 0.604E+02 0.609E+02   0.131E+02 -.365E+01 -.240E+02   -.388E-02 -.698E-02 0.472E-02
   0.114E+03 0.585E+02 -.381E+02   -.127E+03 -.623E+02 0.620E+02   0.130E+02 0.384E+01 -.240E+02   -.120E-01 0.730E-02 -.722E-02
   -.791E+02 0.217E+02 -.979E+02   0.105E+03 -.328E+02 0.107E+03   -.254E+02 0.112E+02 -.921E+01   -.398E-02 -.564E-02 -.166E-02
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   0.115E+03 0.590E+02 -.367E+02   -.128E+03 -.631E+02 0.606E+02   0.130E+02 0.409E+01 -.239E+02   -.700E-02 0.327E-02 -.172E-02
   -.790E+02 0.197E+02 -.981E+02   0.104E+03 -.307E+02 0.107E+03   -.254E+02 0.110E+02 -.915E+01   -.108E-01 -.617E-02 0.709E-02
   0.882E+02 0.974E+02 0.632E+02   -.115E+03 -.102E+03 -.785E+02   0.266E+02 0.446E+01 0.153E+02   0.244E-02 -.327E-02 0.864E-02
   -.791E+02 -.217E+02 -.980E+02   0.105E+03 0.328E+02 0.107E+03   -.254E+02 -.111E+02 -.921E+01   -.437E-02 0.500E-02 0.137E-02
   0.886E+02 -.996E+02 0.631E+02   -.115E+03 0.104E+03 -.783E+02   0.266E+02 -.442E+01 0.152E+02   0.776E-02 -.658E-02 0.889E-02
   -.103E+03 0.400E+01 0.601E+02   0.116E+03 0.124E+02 -.755E+02   -.129E+02 -.164E+02 0.154E+02   0.363E-02 -.475E-02 -.291E-02
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   -.788E+02 0.197E+02 -.985E+02   0.104E+03 -.308E+02 0.108E+03   -.255E+02 0.110E+02 -.915E+01   -.667E-02 -.634E-02 0.442E-02
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   -.785E+02 -.211E+02 -.984E+02   0.104E+03 0.322E+02 0.108E+03   -.255E+02 -.111E+02 -.925E+01   0.191E-03 0.844E-02 -.466E-02
   0.886E+02 -.996E+02 0.632E+02   -.115E+03 0.104E+03 -.783E+02   0.267E+02 -.444E+01 0.151E+02   0.422E-02 -.746E-02 0.954E-02
   -.103E+03 0.363E+01 0.606E+02   0.116E+03 0.127E+02 -.761E+02   -.128E+02 -.164E+02 0.154E+02   0.293E-02 -.810E-02 -.111E-03
   -.103E+03 -.564E+01 0.596E+02   0.116E+03 -.107E+02 -.749E+02   -.131E+02 0.164E+02 0.152E+02   0.759E-02 0.615E-02 -.738E-02
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   0.115E+03 0.568E+02 -.370E+02   -.128E+03 -.604E+02 0.609E+02   0.131E+02 0.365E+01 -.240E+02   -.197E-02 0.770E-02 0.561E-02
   -.783E+02 0.197E+02 -.980E+02   0.104E+03 -.307E+02 0.107E+03   -.254E+02 0.111E+02 -.918E+01   -.292E-02 -.721E-02 0.819E-02
   0.882E+02 0.971E+02 0.631E+02   -.115E+03 -.102E+03 -.785E+02   0.265E+02 0.442E+01 0.154E+02   0.344E-02 -.829E-02 0.598E-02
   -.792E+02 -.213E+02 -.983E+02   0.105E+03 0.324E+02 0.108E+03   -.255E+02 -.110E+02 -.923E+01   -.514E-02 0.509E-02 -.792E-03
   0.878E+02 -.995E+02 0.632E+02   -.114E+03 0.104E+03 -.784E+02   0.266E+02 -.439E+01 0.152E+02   -.789E-03 -.974E-02 0.665E-02
   -.103E+03 0.331E+01 0.603E+02   0.116E+03 0.131E+02 -.758E+02   -.129E+02 -.164E+02 0.154E+02   0.373E-02 -.710E-02 -.257E-02
   -.102E+03 -.513E+01 0.596E+02   0.115E+03 -.112E+02 -.749E+02   -.130E+02 0.163E+02 0.153E+02   0.982E-02 0.184E-01 -.521E-02
   0.114E+03 -.584E+02 -.380E+02   -.127E+03 0.622E+02 0.620E+02   0.131E+02 -.385E+01 -.240E+02   -.133E-01 -.720E-02 -.774E-02
   0.115E+03 0.569E+02 -.373E+02   -.128E+03 -.606E+02 0.612E+02   0.131E+02 0.366E+01 -.240E+02   0.994E-03 0.864E-02 0.999E-03
   0.792E+01 -.189E+02 -.182E+01   -.747E+01 0.180E+02 0.270E+01   -.383E+00 0.856E+00 -.856E+00   -.679E-04 0.144E-04 -.181E-02
   0.781E+01 0.196E+02 -.121E+01   -.735E+01 -.187E+02 0.217E+01   -.411E+00 -.831E+00 -.886E+00   -.124E-02 0.140E-02 -.515E-03
   0.788E+01 -.188E+02 -.160E+01   -.742E+01 0.180E+02 0.250E+01   -.392E+00 0.852E+00 -.882E+00   -.471E-03 -.673E-03 -.128E-02
   0.789E+01 0.197E+02 -.946E+00   -.740E+01 -.188E+02 0.191E+01   -.426E+00 -.852E+00 -.917E+00   -.115E-02 0.155E-02 -.391E-03
   0.779E+01 -.189E+02 -.143E+01   -.730E+01 0.180E+02 0.238E+01   -.404E+00 0.868E+00 -.916E+00   -.138E-02 -.877E-03 -.148E-02
   0.807E+01 0.199E+02 -.148E+01   -.759E+01 -.190E+02 0.237E+01   -.424E+00 -.862E+00 -.868E+00   -.294E-03 0.285E-02 -.128E-02
   0.727E+01 -.191E+02 -.138E+01   -.686E+01 0.183E+02 0.228E+01   -.368E+00 0.764E+00 -.887E+00   -.152E-02 0.297E-02 -.461E-03
   0.719E+01 0.192E+02 -.150E+01   -.679E+01 -.183E+02 0.243E+01   -.375E+00 -.773E+00 -.882E+00   -.136E-02 -.221E-02 0.414E-03
   0.715E+01 -.192E+02 -.149E+01   -.676E+01 0.183E+02 0.242E+01   -.369E+00 0.773E+00 -.883E+00   -.166E-02 0.291E-02 0.522E-03
   0.736E+01 0.195E+02 -.126E+01   -.691E+01 -.187E+02 0.220E+01   -.391E+00 -.795E+00 -.892E+00   -.261E-02 -.298E-02 0.165E-03
   0.733E+01 -.195E+02 -.129E+01   -.689E+01 0.187E+02 0.222E+01   -.384E+00 0.801E+00 -.891E+00   -.231E-02 0.235E-02 0.579E-03
   0.728E+01 0.191E+02 -.139E+01   -.687E+01 -.183E+02 0.230E+01   -.367E+00 -.763E+00 -.887E+00   -.142E-02 -.312E-02 0.129E-03
   0.810E+01 -.199E+02 -.148E+01   -.762E+01 0.189E+02 0.237E+01   -.429E+00 0.855E+00 -.862E+00   -.527E-03 -.253E-02 -.157E-02
   0.791E+01 0.188E+02 -.161E+01   -.745E+01 -.179E+02 0.251E+01   -.399E+00 -.849E+00 -.880E+00   -.664E-03 0.425E-03 -.984E-03
   0.783E+01 -.195E+02 -.121E+01   -.737E+01 0.187E+02 0.217E+01   -.415E+00 0.827E+00 -.892E+00   -.136E-02 -.167E-02 -.197E-03
   0.777E+01 0.189E+02 -.141E+01   -.729E+01 -.179E+02 0.237E+01   -.402E+00 -.866E+00 -.918E+00   -.114E-02 0.614E-03 -.126E-02
   0.789E+01 -.197E+02 -.970E+00   -.741E+01 0.187E+02 0.193E+01   -.426E+00 0.849E+00 -.914E+00   -.116E-02 -.927E-03 -.205E-03
   0.795E+01 0.189E+02 -.182E+01   -.749E+01 -.180E+02 0.269E+01   -.384E+00 -.859E+00 -.854E+00   -.271E-03 -.168E-03 -.234E-02
   0.790E+01 -.189E+02 -.183E+01   -.745E+01 0.180E+02 0.270E+01   -.381E+00 0.857E+00 -.853E+00   -.603E-04 0.706E-04 -.179E-02
   0.781E+01 0.196E+02 -.121E+01   -.735E+01 -.187E+02 0.217E+01   -.411E+00 -.831E+00 -.888E+00   -.129E-02 0.147E-02 -.449E-03
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   0.728E+01 -.192E+02 -.136E+01   -.687E+01 0.183E+02 0.227E+01   -.373E+00 0.776E+00 -.894E+00   -.142E-02 0.279E-02 -.404E-03
   0.717E+01 0.191E+02 -.152E+01   -.677E+01 -.183E+02 0.245E+01   -.374E+00 -.774E+00 -.883E+00   -.143E-02 -.214E-02 0.491E-03
   0.716E+01 -.192E+02 -.152E+01   -.677E+01 0.183E+02 0.244E+01   -.370E+00 0.772E+00 -.879E+00   -.163E-02 0.326E-02 0.389E-03
   0.735E+01 0.195E+02 -.129E+01   -.691E+01 -.187E+02 0.222E+01   -.387E+00 -.797E+00 -.890E+00   -.260E-02 -.291E-02 0.247E-03
   0.733E+01 -.195E+02 -.130E+01   -.689E+01 0.187E+02 0.222E+01   -.381E+00 0.800E+00 -.889E+00   -.226E-02 0.228E-02 0.533E-03
   0.728E+01 0.191E+02 -.142E+01   -.687E+01 -.183E+02 0.232E+01   -.368E+00 -.767E+00 -.886E+00   -.144E-02 -.308E-02 -.301E-04
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   0.781E+01 0.189E+02 -.140E+01   -.732E+01 -.179E+02 0.236E+01   -.408E+00 -.864E+00 -.921E+00   -.131E-02 0.551E-03 -.136E-02
   0.790E+01 -.196E+02 -.978E+00   -.741E+01 0.187E+02 0.194E+01   -.427E+00 0.849E+00 -.913E+00   -.125E-02 -.894E-03 -.301E-03
   0.795E+01 0.189E+02 -.185E+01   -.749E+01 -.180E+02 0.273E+01   -.383E+00 -.857E+00 -.853E+00   -.301E-03 -.234E-03 -.230E-02
 -----------------------------------------------------------------------------------------------
   -.106E+03 0.607E-01 0.137E+03   0.411E-12 0.109E-11 -.768E-13   0.106E+03 -.597E-01 -.142E+03   -.157E+00 -.705E-04 0.121E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59283      3.59202      2.21066        -0.061149     -0.025702     -0.037890
      4.52744      1.77487      4.74513        -0.041025      0.016429      0.022341
      1.75312      3.59160      7.08521         0.010008     -0.063781     -0.015815
      4.69063      1.77444      9.62172        -0.051944      0.022577     -0.009794
      1.91858      3.59200     11.95747         0.002764     -0.035380      0.032089
      4.85282      1.77514     14.49760         0.013683      0.043813     -0.008590
      1.59301      8.94885      2.20536        -0.017715     -0.054188      0.012527
      4.52923      7.13750      4.75002        -0.022113      0.058527     -0.006524
      1.75619      8.94705      7.08274         0.007839     -0.025616     -0.028491
      4.69355      7.13754      9.62291        -0.025699      0.049527      0.011200
      1.92062      8.94861     11.95736        -0.021076     -0.058700     -0.005878
      4.85626      7.13908     14.50015         0.014004      0.023851     -0.025724
      1.59047     14.31201      2.20462        -0.052363     -0.027400     -0.012000
      4.52701     12.49418      4.75029         0.006081      0.032269      0.025302
      1.75253     14.31108      7.08024         0.015777     -0.041941     -0.006452
      4.69302     12.49379      9.62791        -0.061959      0.035431     -0.034402
      1.91916     14.31135     11.95280        -0.044930     -0.015400      0.019599
      4.85328     12.49430     14.50217         0.011995      0.067493     -0.008601
      7.30146      3.59210      2.42061        -0.057379     -0.028628     -0.039651
     10.23627      1.77484      4.95502        -0.042554      0.016833      0.020693
      7.46190      3.59168      7.29502         0.010933     -0.065852     -0.012681
     10.39932      1.77439      9.83166        -0.048702      0.023985     -0.012432
      7.62727      3.59200     12.16729         0.004718     -0.036004      0.032590
     10.56135      1.77508     14.70740         0.020057      0.045858     -0.006600
      7.30156      8.94890      2.41516        -0.011805     -0.056098      0.012277
     10.23784      7.13752      4.96002        -0.016316      0.057896     -0.011888
      7.46479      8.94697      7.29276         0.012878     -0.023513     -0.034128
     10.40207      7.13737      9.83282        -0.016703      0.054785      0.010933
      7.62910      8.94873     12.16725        -0.011550     -0.062435     -0.005760
     10.56490      7.13904     14.71008         0.018816      0.025751     -0.029201
      7.29915     14.31189      2.41444        -0.048502     -0.025577     -0.009422
     10.23585     12.49419      4.96004         0.003945      0.032038      0.028386
      7.46133     14.31111      7.29007         0.015080     -0.044118     -0.005112
     10.40174     12.49388      9.83786        -0.060164      0.032609     -0.038557
      7.62797     14.31144     12.16261        -0.046617     -0.018500      0.020607
     10.56196     12.49429     14.71211         0.015439      0.067271     -0.010678
      1.46976      3.71466      3.98574         0.025841     -0.000339     -0.015229
      1.57473      1.85214      1.83300         0.024150      0.026493     -0.002238
      4.23575      1.65119      1.64619         0.015482     -0.013692      0.026955
      4.52010      3.51579      4.36801        -0.016562     -0.056686      0.002677
     11.41074      0.52731      4.57707        -0.013850     -0.017098     -0.021967
      2.77003      4.83419      1.82367         0.011088      0.016325     -0.030271
      0.13527      4.20880      1.37366        -0.028156     -0.007636     -0.005327
      3.06974      1.15460      3.91240        -0.027879      0.042806      0.015056
      1.63056      3.71056      8.86080         0.022871      0.002562     -0.015759
      1.73825      1.85106      6.70442         0.048751      0.021925      0.008622
      4.40129      1.65041      6.52122        -0.015291     -0.030591     -0.023860
      4.68024      3.51540      9.24614        -0.002648     -0.045551      0.006564
     11.57314      0.52731      9.45174        -0.005727     -0.034077     -0.029909
      2.93287      4.83337      6.69972        -0.009332      0.009338     -0.024711
      0.29848      4.20722      6.24821        -0.059662      0.004305      0.028435
      3.23363      1.15740      8.78621        -0.038982      0.028938     -0.002500
      1.79916      3.71353     13.73464        -0.035618      0.027474     -0.023345
      1.90526      1.85183     11.58056         0.005308      0.029586     -0.003693
      4.56483      1.64979     11.39636         0.025587     -0.013156     -0.010207
      4.84566      3.51482     14.11873         0.043585      0.009610      0.014694
     11.73815      0.53078     14.32765        -0.002206     -0.074171     -0.020037
      3.09835      4.83351     11.57352         0.001321      0.027806     -0.024142
      0.46293      4.20945     11.12329        -0.059079     -0.006202      0.034728
      3.39966      1.15850     13.66174        -0.085248      0.008209      0.006977
      1.47178      9.06664      3.98287        -0.020789      0.025127     -0.020943
      1.58283      7.20766      1.83007         0.014626      0.054813      0.008444
      4.24310      7.01933      1.65027         0.009720     -0.011757      0.016807
      4.51845      8.87851      4.37181         0.035585     -0.047468      0.023506
     11.41667      5.89357      4.58116        -0.015645     -0.006255     -0.016149
      2.77048     10.19401      1.82771        -0.011352      0.013249     -0.025610
      0.14078      9.57682      1.37169        -0.051071     -0.021733      0.033734
      3.07816      6.50868      3.91431        -0.041542      0.024971      0.022310
      1.63450      9.06673      8.85755         0.010178      0.011818      0.020081
      1.74563      7.20836      6.70539        -0.004184      0.010373      0.000686
      4.40522      7.01907      6.52713         0.015393     -0.011373     -0.033578
      4.68323      8.87864      9.24748         0.007487     -0.059450      0.006306
     11.57959      5.89212      9.45519        -0.012334     -0.010631     -0.026235
      2.93507     10.18955      6.70269         0.002735      0.087899     -0.007306
      0.30724      9.57574      6.24707        -0.082026     -0.009005     -0.009005
      3.24095      6.50941      8.78930        -0.046914      0.023303      0.032588
      1.79670      9.06707     13.73448         0.017627      0.010563     -0.034808
      1.90990      7.20749     11.57955         0.031894      0.050414      0.022584
      4.57174      7.01955     11.40043        -0.018112     -0.023682     -0.023971
      4.84611      8.87788     14.12263        -0.012930     -0.018013     -0.001224
     11.74445      5.89680     14.32985        -0.001881     -0.091189     -0.003127
      3.09914     10.19262     11.57868        -0.013069      0.006166     -0.017475
      0.46955      9.57755     11.12167        -0.040342     -0.026327      0.023637
      3.40758      6.51022     13.66446        -0.084032      0.008358     -0.005714
      1.46443     14.43666      3.97927         0.030077      0.009517     -0.012135
      1.58004     12.57084      1.82856         0.002949      0.048691      0.010190
      4.23941     12.37525      1.65328         0.021080     -0.002382     -0.021943
      4.51365     14.23433      4.37331         0.005732     -0.029723     -0.002784
     11.41571     11.25279      4.57591         0.002436     -0.031141     -0.022751
      2.76415     15.55900      1.82440        -0.003905      0.030623     -0.031599
      0.13353     14.92921      1.36911        -0.038212     -0.029371     -0.002350
      3.07169     11.87651      3.91573        -0.061207      0.006297      0.032902
      1.62743     14.43518      8.85372         0.011502      0.014721      0.028790
      1.74560     12.57143      6.70148         0.039109     -0.007822      0.012615
      4.40760     12.37246      6.52721        -0.031479     -0.025484     -0.021045
      4.67483     14.23416      9.25060         0.032376     -0.031122      0.001282
     11.57907     11.25189      9.45077         0.011470     -0.014923     -0.030891
      2.92927     15.55537      6.70018        -0.001843      0.075552     -0.018370
      0.29940     14.92786      6.24458        -0.086229     -0.008705      0.008447
      3.23535     11.87717      8.79077        -0.025075      0.008969      0.001612
      1.79267     14.43604     13.72868        -0.012811      0.029189     -0.020888
      1.91173     12.57070     11.57512        -0.016340      0.053250      0.003421
      4.57009     12.37136     11.40334         0.027104      0.000487     -0.022156
      4.83853     14.23520     14.12220         0.047267     -0.027218      0.007812
     11.74181     11.25260     14.32657        -0.009468     -0.006722     -0.025477
      3.09352     15.55864     11.57440        -0.010042      0.024499     -0.020061
      0.46144     14.93203     11.12030        -0.029314     -0.042991      0.012212
      3.39862     11.87876     13.66539        -0.061075     -0.003933      0.030271
      7.17840      3.71463      4.19567         0.028725     -0.000611     -0.016089
      7.28338      1.85206      2.04280         0.028234      0.027984     -0.000165
      9.94463      1.65118      1.85600         0.012959     -0.014747      0.028953
     10.22876      3.51571      4.57772        -0.013168     -0.055244      0.004699
      5.70197      0.52732      4.36720        -0.014362     -0.017877     -0.020914
      8.47883      4.83421      2.03349         0.009692      0.014850     -0.029131
      5.84409      4.20876      1.58342        -0.030010     -0.007185     -0.003468
      8.77853      1.15453      4.12236        -0.027863      0.042839      0.013007
      7.33936      3.71055      9.07091         0.022260      0.003011     -0.021592
      7.44705      1.85088      6.91429         0.048268      0.027321      0.009195
     10.10999      1.65035      6.73104        -0.012942     -0.029961     -0.023372
     10.38897      3.51552      9.45594        -0.001163     -0.049264      0.008010
      5.86424      0.52740      9.24188        -0.002439     -0.036581     -0.030999
      8.64173      4.83362      6.90961        -0.011995      0.001820     -0.024781
      6.00719      4.20722      6.45803        -0.057431      0.004111      0.031489
      8.94239      1.15738      8.99606        -0.038807      0.028244     -0.002244
      7.50789      3.71359     13.94455        -0.034175      0.026599     -0.026141
      7.61404      1.85166     11.79038         0.002211      0.035007     -0.003652
     10.27344      1.64975     11.60623         0.029452     -0.011437     -0.010497
     10.55437      3.51483     14.32867         0.044520      0.009432      0.014701
      6.02941      0.53075     14.11782        -0.001127     -0.073371     -0.020088
      8.80719      4.83347     11.78335         0.000517      0.027775     -0.022577
      6.17169      4.20951     11.33312        -0.059724     -0.006056      0.036072
      9.10848      1.15860     13.87152        -0.088818      0.007083      0.008490
      7.18051      9.06663      4.19269        -0.020105      0.024260     -0.021487
      7.29153      7.20749      2.03992         0.014839      0.058863      0.009136
      9.95177      7.01934      1.85995         0.011223     -0.011278      0.021354
     10.22726      8.87863      4.58164         0.036058     -0.049928      0.024254
      5.70780      5.89356      4.37144        -0.011990     -0.005472     -0.019236
      8.47936     10.19399      2.03750        -0.013916      0.011841     -0.024112
      5.84954      9.57681      1.58142        -0.052500     -0.021379      0.036965
      8.78693      6.50870      4.12413        -0.041889      0.024983      0.022965
      7.34307      9.06689      9.06738         0.016136      0.008271      0.020454
      7.45457      7.20812      6.91521        -0.008706      0.017492      0.000980
     10.11390      7.01898      6.73688         0.019962     -0.009004     -0.031158
     10.39178      8.87864      9.45732         0.012831     -0.059210      0.008138
      5.87072      5.89214      9.24534        -0.010464     -0.012070     -0.027337
      8.64396     10.18948      6.91241        -0.001220      0.089090     -0.003605
      6.01601      9.57575      6.45685        -0.082162     -0.009804     -0.006364
      8.94989      6.50946      8.99907        -0.051393      0.021999      0.035801
      7.50533      9.06712     13.94438         0.020052      0.009351     -0.036487
      7.61864      7.20727     11.78930         0.033203      0.056818      0.024709
     10.28049      7.01954     11.61024        -0.016806     -0.023677     -0.021458
     10.55483      8.87785     14.33242        -0.009085     -0.016304      0.000383
      6.03566      5.89676     14.12004        -0.001362     -0.090071     -0.004151
      8.80807     10.19272     11.78846        -0.017615      0.002464     -0.015063
      6.17837      9.57755     11.33141        -0.043260     -0.025798      0.027484
      9.11642      6.51024     13.87438        -0.086942      0.007173     -0.007214
      7.17325     14.43662      4.18909         0.027214      0.010662     -0.010364
      7.28898     12.57073      2.03850        -0.000044      0.049976      0.008659
      9.94824     12.37517      1.86302         0.021517     -0.001894     -0.017511
     10.22246     14.23428      4.58324         0.003388     -0.029448     -0.004828
      5.70695     11.25281      4.36601         0.001149     -0.035332     -0.020422
      8.47291     15.55891      2.03426        -0.004197      0.033096     -0.030715
      5.84241     14.92912      1.57898        -0.041194     -0.028247     -0.002865
      8.78044     11.87646      4.12562        -0.059671      0.006821      0.033491
      7.33617     14.43512      9.06357         0.011530      0.015433      0.029400
      7.45421     12.57154      6.91126         0.044493     -0.012221      0.014760
     10.11652     12.37247      6.73704        -0.035247     -0.026380     -0.020660
     10.38366     14.23404      9.46043         0.030757     -0.027721      0.000565
      5.87034     11.25164      9.24096         0.009399     -0.007547     -0.032385
      8.63794     15.55530      6.91003         0.000899      0.077110     -0.018845
      6.00823     14.92787      6.45455        -0.088161     -0.008055      0.006987
      8.94424     11.87715      9.00075        -0.028592      0.008308     -0.003264
      7.50145     14.43605     13.93862        -0.012253      0.028953     -0.023171
      7.62045     12.57060     11.78493        -0.014627      0.057211      0.005118
     10.27885     12.37131     11.61296         0.027787      0.001616     -0.015363
     10.54724     14.23512     14.33208         0.047771     -0.025434      0.007572
      6.03298     11.25245     14.11671        -0.009908     -0.001790     -0.026856
      8.80231     15.55879     11.78436        -0.010490      0.019970     -0.021140
      6.17013     14.93205     11.33017        -0.027518     -0.042826      0.012086
      9.10746     11.87876     13.87531        -0.063022     -0.004293      0.028259
     11.53850      4.35654      5.07343         0.069800     -0.005091     -0.001183
      2.88905      1.00965      2.31694         0.042638      0.010273      0.051292
     11.70072      4.35537      9.94861         0.065419      0.000148     -0.000413
      3.05263      1.00787      7.19052         0.055760      0.033375      0.028415
     11.86636      4.35765     14.82214         0.076048     -0.016603      0.013727
      3.21786      1.00909     12.06748         0.050641      0.026756      0.009802
     11.54369      9.71709      5.07116         0.039498     -0.044033     -0.000502
      2.89882      6.36940      2.31867         0.018254      0.031151      0.029462
     11.70784      9.71672      9.94578         0.019024     -0.030143      0.029018
      3.06022      6.36891      7.19402         0.050328      0.020636      0.023425
     11.86926      9.71714     14.82108         0.050787     -0.018259      0.020211
      3.22618      6.36903     12.06896         0.042962      0.044761     -0.002620
     11.53501     15.07702      5.07005         0.050432     -0.025703      0.011459
      2.89178     11.73074      2.32128         0.065402      0.002200     -0.000743
     11.69819     15.07660      9.94450         0.039404     -0.010139      0.045537
      3.05733     11.72849      7.19482         0.075561      0.018077      0.016409
     11.86166     15.07834     14.81794         0.053454     -0.033013      0.029048
      3.22109     11.72957     12.07090         0.072936      0.006053     -0.000554
      5.82975      4.35665      4.86355         0.069195     -0.008671      0.002022
      8.59787      1.00966      2.52683         0.040597      0.009365      0.049904
      5.99187      4.35540      9.73874         0.068442     -0.000739     -0.000111
      8.76148      1.00778      7.40038         0.052804      0.034317      0.028799
      6.15758      4.35764     14.61226         0.076573     -0.016500      0.013057
      8.92660      1.00916     12.27737         0.049798      0.025955      0.008686
      5.83490      9.71691      4.86131         0.039106     -0.035479     -0.003847
      8.60765      6.36942      2.52855         0.015100      0.029827      0.027988
      5.99908      9.71666      9.73597         0.018589     -0.027084      0.028130
      8.76909      6.36903      7.40399         0.048786      0.016811      0.019109
      6.16039      9.71714     14.61121         0.052868     -0.018720      0.020375
      8.93505      6.36904     12.27891         0.038636      0.043148     -0.005069
      5.82625     15.07702      4.86032         0.050886     -0.026184      0.006819
      8.60067     11.73075      2.53117         0.065428     -0.002288     -0.001092
      5.98946     15.07670      9.73461         0.037193     -0.013356      0.046328
      8.76611     11.72854      7.40474         0.074797      0.016319      0.013114
      6.15292     15.07837     14.60814         0.053889     -0.034794      0.028002
      8.92995     11.72968     12.28083         0.069651      0.002589     -0.002800
 -----------------------------------------------------------------------------------
    total drift:                               -0.225297      0.000867     -4.591522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.06931449 eV

  energy  without entropy=    -2068.06931449  energy(sigma->0) =    -2068.06931449

 d Force = 0.2291118E-01[ 0.762E-02, 0.382E-01]  d Energy = 0.1856162E-01 0.435E-02
 d Force =-0.4197471E+01[-0.427E+01,-0.413E+01]  d Ewald  =-0.4536415E+01 0.339E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8748: real time      2.8761


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.018562  1 .order   -0.027235   -0.042607   -0.011863
  (g-gl).g = 0.762E-01      g.g   = 0.768E-01  gl.gl    = 0.122E+00
 g(Force)  = 0.676E-01   g(Stress)= 0.916E-02 ortho     =-0.112E-01
 gamma     =   0.62264
 trial     =   0.61000
 opt step  =   0.84537  (harmonic =   0.84537) maximal distance =0.00921805
 next E    = -2068.080276   (d E  =  -0.02952)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0448: real time      0.0930
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23603.11 KBytes
  max/ min on nodes  :       5901.16       5900.56

    ORTHCH:  cpu time      0.9092: real time      0.9099
     LOOP+:  cpu time    119.5049: real time    119.7691


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1105: real time      1.1109
    SETDIJ:  cpu time      1.7505: real time      1.7514
     EDDAV:  cpu time     12.7434: real time     12.7524
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.3614: real time      0.3619
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.9686: real time     15.9794

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1161730E-01  (-0.2608953E+00)
 number of electron    1296.0000182 magnetization     144.0000032
 augmentation part      230.3959436 magnetization     101.1272910

 Broyden mixing:
  rms(total) = 0.79082E-01    rms(broyden)= 0.78934E-01
  rms(prec ) = 0.80195E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.53967235
  Ewald energy   TEWEN  =    -60080.19384528
  -Hartree energ DENC   =    -29103.26962871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90976445
  PAW double counting   =    189992.05457260  -190867.00712840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.39308783
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.05764623 eV

  energy without entropy =    -2068.05764623  energy(sigma->0) =    -2068.05764623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1236: real time      1.1404
    SETDIJ:  cpu time      1.7528: real time      1.7537
    EDDIAG:  cpu time      2.4118: real time      2.4134
  RMM-DIIS:  cpu time      8.4199: real time      8.4277
    ORTHCH:  cpu time      0.6821: real time      0.6829
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3538: real time      0.3538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.7462: real time     14.7742

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) :-0.9524183E-02  (-0.5694955E-02)
 number of electron    1296.0000182 magnetization     144.0000032
 augmentation part      230.4954076 magnetization     101.1038034

 Broyden mixing:
  rms(total) = 0.65898E-01    rms(broyden)= 0.65878E-01
  rms(prec ) = 0.67269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5409
  0.5409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.53967235
  Ewald energy   TEWEN  =    -60080.19384528
  -Hartree energ DENC   =    -29103.69630521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.06435972
  PAW double counting   =    190075.03442758  -190949.56011420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.55739994
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06717041 eV

  energy without entropy =    -2068.06717041  energy(sigma->0) =    -2068.06717041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1290: real time      1.1408
    SETDIJ:  cpu time      1.7565: real time      1.7571
    EDDIAG:  cpu time      2.3897: real time      2.3913
  RMM-DIIS:  cpu time      8.8338: real time      8.8412
    ORTHCH:  cpu time      0.6909: real time      0.6950
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3471: real time      0.3477
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1493: real time     15.1751

 eigenvalue-minimisations  :  3795
 total energy-change (2. order) :-0.2400115E-02  (-0.1268547E-02)
 number of electron    1296.0000182 magnetization     144.0000032
 augmentation part      230.3919406 magnetization     101.1258815

 Broyden mixing:
  rms(total) = 0.46168E-01    rms(broyden)= 0.46148E-01
  rms(prec ) = 0.47076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  0.6992  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.53967235
  Ewald energy   TEWEN  =    -60080.19384528
  -Hartree energ DENC   =    -29104.41551096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94016864
  PAW double counting   =    190089.41218825  -190964.31491177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.33936633
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06957052 eV

  energy without entropy =    -2068.06957052  energy(sigma->0) =    -2068.06957052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1251: real time      1.1368
    SETDIJ:  cpu time      1.7535: real time      1.7544
    EDDIAG:  cpu time      2.3724: real time      2.3736
  RMM-DIIS:  cpu time      8.6088: real time      8.6170
    ORTHCH:  cpu time      0.6766: real time      0.6811
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3437: real time      0.3444
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.8825: real time     14.9097

 eigenvalue-minimisations  :  3674
 total energy-change (2. order) : 0.1588071E-03  (-0.2204456E-03)
 number of electron    1296.0000182 magnetization     144.0000032
 augmentation part      230.4403975 magnetization     101.1134269

 Broyden mixing:
  rms(total) = 0.21720E-01    rms(broyden)= 0.21693E-01
  rms(prec ) = 0.22253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  1.1678  0.6838  0.3276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.53967235
  Ewald energy   TEWEN  =    -60080.19384528
  -Hartree energ DENC   =    -29104.38444311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07640163
  PAW double counting   =    190091.98590360  -190966.73662208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.65851340
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06941172 eV

  energy without entropy =    -2068.06941172  energy(sigma->0) =    -2068.06941172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1274: real time      1.1440
    SETDIJ:  cpu time      1.7610: real time      1.7615
    EDDIAG:  cpu time      2.4352: real time      2.4377
  RMM-DIIS:  cpu time      8.1637: real time      8.1714
    ORTHCH:  cpu time      0.7172: real time      0.7179
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.2050: real time     14.2329

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.4392266E-04  (-0.7810683E-04)
 number of electron    1296.0000182 magnetization     144.0000032
 augmentation part      230.4403975 magnetization     101.1134269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.53967235
  Ewald energy   TEWEN  =    -60080.19384528
  -Hartree energ DENC   =    -29104.67771665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.04183275
  PAW double counting   =    190088.79690342  -190963.58430892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.29394004
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.06936779 eV

  energy without entropy =    -2068.06936779  energy(sigma->0) =    -2068.06936779


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7165       2 -54.7155       3 -54.7138       4 -54.7158       5 -54.7141
       6 -54.7122       7 -54.7116       8 -54.7117       9 -54.7094      10 -54.7124
      11 -54.7120      12 -54.7095      13 -54.7155      14 -54.7137      15 -54.7119
      16 -54.7167      17 -54.7159      18 -54.7144      19 -54.7165      20 -54.7157
      21 -54.7138      22 -54.7156      23 -54.7142      24 -54.7118      25 -54.7115
      26 -54.7113      27 -54.7098      28 -54.7121      29 -54.7119      30 -54.7091
      31 -54.7151      32 -54.7140      33 -54.7119      34 -54.7166      35 -54.7160
      36 -54.7141      37 -76.9959      38 -76.9689      39 -77.0074      40 -76.9609
      41 -77.2803      42 -77.2710      43 -76.8850      44 -76.8915      45 -76.9949
      46 -76.9594      47 -76.9966      48 -76.9608      49 -77.2777      50 -77.2641
      51 -76.9025      52 -76.8906      53 -76.9894      54 -76.9645      55 -77.0012
      56 -76.9584      57 -77.2742      58 -77.2675      59 -76.8987      60 -76.9095
      61 -76.9920      62 -76.9566      63 -77.0009      64 -76.9565      65 -77.2669
      66 -77.2674      67 -76.8933      68 -76.8952      69 -77.0012      70 -76.9607
      71 -76.9926      72 -76.9584      73 -77.2674      74 -77.2664      75 -76.9023
      76 -76.8923      77 -76.9929      78 -76.9564      79 -76.9921      80 -76.9604
      81 -77.2654      82 -77.2684      83 -76.8950      84 -76.9035      85 -77.0007
      86 -76.9595      87 -76.9936      88 -76.9643      89 -77.2670      90 -77.2785
      91 -76.8903      92 -76.8986      93 -77.0069      94 -76.9582      95 -76.9904
      96 -76.9670      97 -77.2709      98 -77.2749      99 -76.9095     100 -76.8851
     101 -76.9976     102 -76.9622     103 -76.9951     104 -76.9591     105 -77.2642
     106 -77.2816     107 -76.8915     108 -76.9036     109 -76.9962     110 -76.9682
     111 -77.0073     112 -76.9612     113 -77.2796     114 -77.2706     115 -76.8858
     116 -76.8916     117 -76.9937     118 -76.9583     119 -76.9969     120 -76.9599
     121 -77.2787     122 -77.2632     123 -76.9024     124 -76.8908     125 -76.9893
     126 -76.9639     127 -77.0014     128 -76.9576     129 -77.2750     130 -77.2674
     131 -76.8991     132 -76.9106     133 -76.9922     134 -76.9557     135 -77.0018
     136 -76.9555     137 -77.2683     138 -77.2662     139 -76.8942     140 -76.8952
     141 -77.0026     142 -76.9604     143 -76.9936     144 -76.9570     145 -77.2684
     146 -77.2659     147 -76.9028     148 -76.8942     149 -76.9930     150 -76.9550
     151 -76.9925     152 -76.9597     153 -77.2662     154 -77.2670     155 -76.8969
     156 -76.9039     157 -77.0002     158 -76.9593     159 -76.9941     160 -76.9649
     161 -77.2664     162 -77.2779     163 -76.8910     164 -76.8984     165 -77.0068
     166 -76.9586     167 -76.9904     168 -76.9677     169 -77.2704     170 -77.2755
     171 -76.9102     172 -76.8854     173 -76.9971     174 -76.9616     175 -76.9964
     176 -76.9590     177 -77.2645     178 -77.2818     179 -76.8914     180 -76.9040
     181 -89.9344     182 -89.9401     183 -89.9328     184 -89.9480     185 -89.9489
     186 -89.9391     187 -89.9418     188 -89.9341     189 -89.9342     190 -89.9324
     191 -89.9313     192 -89.9414     193 -89.9377     194 -89.9331     195 -89.9408
     196 -89.9478     197 -89.9477     198 -89.9349     199 -89.9339     200 -89.9405
     201 -89.9330     202 -89.9478     203 -89.9489     204 -89.9382     205 -89.9421
     206 -89.9338     207 -89.9334     208 -89.9311     209 -89.9307     210 -89.9414
     211 -89.9378     212 -89.9325     213 -89.9412     214 -89.9491     215 -89.9477
     216 -89.9348



 E-fermi :   1.2161     XC(G=0): -10.3016     alpha+bet : -9.3171

 Fermi energy:         1.2161262072

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7080      1.00000
      2     -19.5574      1.00000
      3     -19.5534      1.00000
      4     -19.5409      1.00000
      5     -19.5336      1.00000
      6     -19.4656      1.00000
      7     -19.4655      1.00000
      8     -19.4158      1.00000
      9     -19.4130      1.00000
     10     -19.4102      1.00000
     11     -19.4067      1.00000
     12     -19.4066      1.00000
     13     -19.4041      1.00000
     14     -19.3915      1.00000
     15     -19.3912      1.00000
     16     -19.3870      1.00000
     17     -19.3869      1.00000
     18     -19.3511      1.00000
     19     -19.3508      1.00000
     20     -19.3231      1.00000
     21     -19.3228      1.00000
     22     -19.3163      1.00000
     23     -19.3158      1.00000
     24     -19.2893      1.00000
     25     -19.2889      1.00000
     26     -19.2821      1.00000
     27     -19.2816      1.00000
     28     -19.2666      1.00000
     29     -19.2639      1.00000
     30     -19.2616      1.00000
     31     -19.2544      1.00000
     32     -19.2468      1.00000
     33     -19.2444      1.00000
     34     -19.2398      1.00000
     35     -19.2344      1.00000
     36     -19.1970      1.00000
     37     -18.3806      1.00000
     38     -18.3760      1.00000
     39     -18.3713      1.00000
     40     -18.3698      1.00000
     41     -18.3669      1.00000
     42     -18.3657      1.00000
     43     -18.3097      1.00000
     44     -18.2999      1.00000
     45     -18.2995      1.00000
     46     -18.2958      1.00000
     47     -18.2957      1.00000
     48     -18.2943      1.00000
     49     -18.2940      1.00000
     50     -18.2908      1.00000
     51     -18.2907      1.00000
     52     -18.2764      1.00000
     53     -18.2761      1.00000
     54     -18.2714      1.00000
     55     -18.2712      1.00000
     56     -18.2600      1.00000
     57     -18.2574      1.00000
     58     -18.2319      1.00000
     59     -18.2314      1.00000
     60     -18.2207      1.00000
     61     -18.2158      1.00000
     62     -18.2157      1.00000
     63     -18.2134      1.00000
     64     -18.1743      1.00000
     65     -18.1741      1.00000
     66     -18.1642      1.00000
     67     -18.1640      1.00000
     68     -18.1208      1.00000
     69     -18.1170      1.00000
     70     -18.1014      1.00000
     71     -18.0943      1.00000
     72     -18.0896      1.00000
     73     -18.0893      1.00000
     74     -18.0618      1.00000
     75     -18.0615      1.00000
     76     -18.0594      1.00000
     77     -18.0591      1.00000
     78     -18.0587      1.00000
     79     -18.0331      1.00000
     80     -18.0270      1.00000
     81     -18.0255      1.00000
     82     -18.0252      1.00000
     83     -18.0242      1.00000
     84     -18.0157      1.00000
     85     -18.0140      1.00000
     86     -18.0139      1.00000
     87     -18.0126      1.00000
     88     -18.0103      1.00000
     89     -18.0094      1.00000
     90     -18.0023      1.00000
     91     -18.0021      1.00000
     92     -17.9986      1.00000
     93     -17.9983      1.00000
     94     -17.9927      1.00000
     95     -17.9925      1.00000
     96     -17.9874      1.00000
     97     -17.9858      1.00000
     98     -17.9840      1.00000
     99     -17.9830      1.00000
    100     -17.9815      1.00000
    101     -17.9790      1.00000
    102     -17.9788      1.00000
    103     -17.9753      1.00000
    104     -17.9752      1.00000
    105     -17.9718      1.00000
    106     -17.9715      1.00000
    107     -17.9714      1.00000
    108     -17.9673      1.00000
    109     -17.9673      1.00000
    110     -17.9640      1.00000
    111     -17.9639      1.00000
    112     -17.9635      1.00000
    113     -17.9499      1.00000
    114     -17.9498      1.00000
    115     -17.9481      1.00000
    116     -17.9478      1.00000
    117     -17.9431      1.00000
    118     -17.9405      1.00000
    119     -17.9269      1.00000
    120     -17.9267      1.00000
    121     -17.9254      1.00000
    122     -17.9252      1.00000
    123     -17.9249      1.00000
    124     -17.9213      1.00000
    125     -17.9206      1.00000
    126     -17.9203      1.00000
    127     -17.9200      1.00000
    128     -17.9185      1.00000
    129     -17.9131      1.00000
    130     -17.9127      1.00000
    131     -17.9111      1.00000
    132     -17.9109      1.00000
    133     -17.9094      1.00000
    134     -17.9080      1.00000
    135     -17.9016      1.00000
    136     -17.8920      1.00000
    137     -17.8918      1.00000
    138     -17.8891      1.00000
    139     -17.8890      1.00000
    140     -17.8831      1.00000
    141     -17.8828      1.00000
    142     -17.8771      1.00000
    143     -17.8732      1.00000
    144     -17.8423      1.00000
    145      -6.8920      1.00000
    146      -6.8855      1.00000
    147      -6.8394      1.00000
    148      -6.8340      1.00000
    149      -6.8336      1.00000
    150      -6.8334      1.00000
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    152      -6.7831      1.00000
    153      -6.7798      1.00000
    154      -6.7781      1.00000
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    156      -6.7409      1.00000
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    167      -6.7000      1.00000
    168      -6.6837      1.00000
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    171      -6.6773      1.00000
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    175      -6.5831      1.00000
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    177      -6.5771      1.00000
    178      -6.5770      1.00000
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    180      -6.5711      1.00000
    181      -5.6934      1.00000
    182      -5.6931      1.00000
    183      -5.6898      1.00000
    184      -5.6894      1.00000
    185      -5.6221      1.00000
    186      -5.6190      1.00000
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    188      -5.5721      1.00000
    189      -5.5708      1.00000
    190      -5.5670      1.00000
    191      -5.5335      1.00000
    192      -5.5333      1.00000
    193      -5.4865      1.00000
    194      -5.4861      1.00000
    195      -5.4859      1.00000
    196      -5.4847      1.00000
    197      -5.4808      1.00000
    198      -5.4807      1.00000
    199      -5.4795      1.00000
    200      -5.4772      1.00000
    201      -5.4540      1.00000
    202      -5.4538      1.00000
    203      -5.4470      1.00000
    204      -5.4468      1.00000
    205      -5.4414      1.00000
    206      -5.4400      1.00000
    207      -5.4399      1.00000
    208      -5.4397      1.00000
    209      -5.4359      1.00000
    210      -5.4348      1.00000
    211      -5.4326      1.00000
    212      -5.4302      1.00000
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    214      -5.4191      1.00000
    215      -5.4168      1.00000
    216      -5.4152      1.00000
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    218      -5.4127      1.00000
    219      -5.4111      1.00000
    220      -5.3810      1.00000
    221      -5.3778      1.00000
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    223      -5.3745      1.00000
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    225      -5.3412      1.00000
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    227      -5.3176      1.00000
    228      -5.3128      1.00000
    229      -5.3124      1.00000
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    236      -5.1872      1.00000
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    238      -5.1788      1.00000
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    255      -5.0239      1.00000
    256      -5.0239      1.00000
    257      -5.0179      1.00000
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    259      -4.9898      1.00000
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    261      -4.9891      1.00000
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    263      -4.9800      1.00000
    264      -4.9703      1.00000
    265      -4.9647      1.00000
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    896      12.2969      0.00000
 Fermi energy:         1.2161262072

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4754      1.00000
      2     -19.3208      1.00000
      3     -19.3168      1.00000
      4     -19.3063      1.00000
      5     -19.2990      1.00000
      6     -19.2269      1.00000
      7     -19.2268      1.00000
      8     -19.1768      1.00000
      9     -19.1735      1.00000
     10     -19.1709      1.00000
     11     -19.1702      1.00000
     12     -19.1701      1.00000
     13     -19.1650      1.00000
     14     -19.1463      1.00000
     15     -19.1461      1.00000
     16     -19.1416      1.00000
     17     -19.1415      1.00000
     18     -19.1129      1.00000
     19     -19.1126      1.00000
     20     -19.0806      1.00000
     21     -19.0802      1.00000
     22     -19.0734      1.00000
     23     -19.0731      1.00000
     24     -19.0443      1.00000
     25     -19.0439      1.00000
     26     -19.0373      1.00000
     27     -19.0368      1.00000
     28     -19.0243      1.00000
     29     -19.0153      1.00000
     30     -19.0030      1.00000
     31     -18.9988      1.00000
     32     -18.9946      1.00000
     33     -18.9919      1.00000
     34     -18.9870      1.00000
     35     -18.9823      1.00000
     36     -18.9462      1.00000
     37     -18.2119      1.00000
     38     -18.2061      1.00000
     39     -18.1748      1.00000
     40     -18.1720      1.00000
     41     -18.1690      1.00000
     42     -18.1672      1.00000
     43     -18.0935      1.00000
     44     -18.0930      1.00000
     45     -18.0889      1.00000
     46     -18.0869      1.00000
     47     -18.0868      1.00000
     48     -18.0766      1.00000
     49     -18.0765      1.00000
     50     -18.0712      1.00000
     51     -18.0709      1.00000
     52     -18.0655      1.00000
     53     -18.0652      1.00000
     54     -18.0606      1.00000
     55     -18.0604      1.00000
     56     -18.0193      1.00000
     57     -18.0157      1.00000
     58     -17.9930      1.00000
     59     -17.9861      1.00000
     60     -17.9857      1.00000
     61     -17.9827      1.00000
     62     -17.9779      1.00000
     63     -17.9775      1.00000
     64     -17.9469      1.00000
     65     -17.9466      1.00000
     66     -17.9241      1.00000
     67     -17.9239      1.00000
     68     -17.8912      1.00000
     69     -17.8897      1.00000
     70     -17.8855      1.00000
     71     -17.8822      1.00000
     72     -17.8625      1.00000
     73     -17.8154      1.00000
     74     -17.8152      1.00000
     75     -17.7639      1.00000
     76     -17.7636      1.00000
     77     -17.7615      1.00000
     78     -17.7612      1.00000
     79     -17.7607      1.00000
     80     -17.7557      1.00000
     81     -17.7535      1.00000
     82     -17.7524      1.00000
     83     -17.7511      1.00000
     84     -17.7435      1.00000
     85     -17.7432      1.00000
     86     -17.7298      1.00000
     87     -17.7264      1.00000
     88     -17.7257      1.00000
     89     -17.7254      1.00000
     90     -17.7240      1.00000
     91     -17.7239      1.00000
     92     -17.7045      1.00000
     93     -17.7042      1.00000
     94     -17.6991      1.00000
     95     -17.6987      1.00000
     96     -17.6806      1.00000
     97     -17.6805      1.00000
     98     -17.6759      1.00000
     99     -17.6756      1.00000
    100     -17.6647      1.00000
    101     -17.6619      1.00000
    102     -17.6606      1.00000
    103     -17.6595      1.00000
    104     -17.6590      1.00000
    105     -17.6559      1.00000
    106     -17.6556      1.00000
    107     -17.6494      1.00000
    108     -17.6394      1.00000
    109     -17.6392      1.00000
    110     -17.6366      1.00000
    111     -17.6364      1.00000
    112     -17.6357      1.00000
    113     -17.6279      1.00000
    114     -17.6278      1.00000
    115     -17.6260      1.00000
    116     -17.6247      1.00000
    117     -17.6072      1.00000
    118     -17.6069      1.00000
    119     -17.6009      1.00000
    120     -17.6000      1.00000
    121     -17.5998      1.00000
    122     -17.5993      1.00000
    123     -17.5988      1.00000
    124     -17.5986      1.00000
    125     -17.5980      1.00000
    126     -17.5955      1.00000
    127     -17.5952      1.00000
    128     -17.5950      1.00000
    129     -17.5920      1.00000
    130     -17.5919      1.00000
    131     -17.5909      1.00000
    132     -17.5871      1.00000
    133     -17.5858      1.00000
    134     -17.5773      1.00000
    135     -17.5771      1.00000
    136     -17.5510      1.00000
    137     -17.5510      1.00000
    138     -17.5484      1.00000
    139     -17.5483      1.00000
    140     -17.5427      1.00000
    141     -17.5424      1.00000
    142     -17.5284      1.00000
    143     -17.5249      1.00000
    144     -17.4918      1.00000
    145      -6.3429      1.00000
    146      -6.3374      1.00000
    147      -6.2984      1.00000
    148      -6.2341      1.00000
    149      -6.2277      1.00000
    150      -6.2117      1.00000
    151      -6.2114      1.00000
    152      -6.1806      1.00000
    153      -6.1803      1.00000
    154      -6.1595      1.00000
    155      -6.1544      1.00000
    156      -6.1531      1.00000
    157      -6.1491      1.00000
    158      -6.1353      1.00000
    159      -6.1119      1.00000
    160      -6.1118      1.00000
    161      -6.1069      1.00000
    162      -6.1015      1.00000
    163      -6.0960      1.00000
    164      -6.0900      1.00000
    165      -6.0882      1.00000
    166      -6.0834      1.00000
    167      -6.0520      1.00000
    168      -6.0517      1.00000
    169      -6.0457      1.00000
    170      -6.0453      1.00000
    171      -6.0235      1.00000
    172      -6.0232      1.00000
    173      -6.0192      1.00000
    174      -6.0178      1.00000
    175      -6.0174      1.00000
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    773       9.3848      0.00000
    774       9.5142      0.00000
    775       9.5143      0.00000
    776       9.7364      0.00000
    777       9.7366      0.00000
    778       9.7397      0.00000
    779       9.7398      0.00000
    780       9.9430      0.00000
    781       9.9433      0.00000
    782       9.9450      0.00000
    783       9.9452      0.00000
    784      10.0658      0.00000
    785      10.0684      0.00000
    786      10.0896      0.00000
    787      10.0970      0.00000
    788      10.2578      0.00000
    789      10.2621      0.00000
    790      10.2659      0.00000
    791      10.2672      0.00000
    792      10.5873      0.00000
    793      10.5877      0.00000
    794      10.5905      0.00000
    795      10.5921      0.00000
    796      10.9457      0.00000
    797      10.9517      0.00000
    798      10.9518      0.00000
    799      10.9548      0.00000
    800      10.9550      0.00000
    801      11.0171      0.00000
    802      11.0241      0.00000
    803      11.0426      0.00000
    804      11.0438      0.00000
    805      11.0468      0.00000
    806      11.0488      0.00000
    807      11.0845      0.00000
    808      11.0846      0.00000
    809      11.0921      0.00000
    810      11.0923      0.00000
    811      11.1119      0.00000
    812      11.1122      0.00000
    813      11.1150      0.00000
    814      11.1152      0.00000
    815      11.1212      0.00000
    816      11.1251      0.00000
    817      11.1639      0.00000
    818      11.1686      0.00000
    819      11.2569      0.00000
    820      11.2605      0.00000
    821      11.2640      0.00000
    822      11.2645      0.00000
    823      11.3313      0.00000
    824      11.3314      0.00000
    825      11.3383      0.00000
    826      11.3786      0.00000
    827      11.3791      0.00000
    828      11.3894      0.00000
    829      11.3897      0.00000
    830      11.4023      0.00000
    831      11.4078      0.00000
    832      11.4090      0.00000
    833      11.4114      0.00000
    834      11.4274      0.00000
    835      11.4275      0.00000
    836      11.5969      0.00000
    837      11.6052      0.00000
    838      11.6058      0.00000
    839      11.6058      0.00000
    840      11.6482      0.00000
    841      11.6482      0.00000
    842      11.6531      0.00000
    843      11.6534      0.00000
    844      11.6652      0.00000
    845      11.6654      0.00000
    846      11.6951      0.00000
    847      11.6966      0.00000
    848      11.6967      0.00000
    849      11.7044      0.00000
    850      11.7419      0.00000
    851      11.7420      0.00000
    852      11.7578      0.00000
    853      11.7615      0.00000
    854      11.7625      0.00000
    855      11.7660      0.00000
    856      11.7663      0.00000
    857      11.7914      0.00000
    858      11.7915      0.00000
    859      11.7979      0.00000
    860      11.7981      0.00000
    861      11.8411      0.00000
    862      11.8413      0.00000
    863      11.8552      0.00000
    864      11.8555      0.00000
    865      11.8891      0.00000
    866      11.8932      0.00000
    867      11.9210      0.00000
    868      11.9322      0.00000
    869      11.9326      0.00000
    870      11.9350      0.00000
    871      11.9576      0.00000
    872      12.0005      0.00000
    873      12.0077      0.00000
    874      12.0781      0.00000
    875      12.0879      0.00000
    876      12.2137      0.00000
    877      12.2163      0.00000
    878      12.2314      0.00000
    879      12.2317      0.00000
    880      12.2358      0.00000
    881      12.2360      0.00000
    882      12.2387      0.00000
    883      12.2699      0.00000
    884      12.2732      0.00000
    885      12.3135      0.00000
    886      12.3136      0.00000
    887      12.4467      0.00000
    888      12.5118      0.00000
    889      12.5122      0.00000
    890      12.5287      0.00000
    891      12.5526      0.00000
    892      12.5603      0.00000
    893      12.5629      0.00000
    894      12.5658      0.00000
    895      12.6207      0.00000
    896      12.6260      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.679  -0.061  -0.102  -0.048  -0.147 -11.070  -0.059  -0.098
 -0.061 -10.956   0.039  -0.126  -0.022  -0.059 -11.338   0.038
 -0.102   0.039 -10.508   0.036   0.134  -0.098   0.038 -10.905
 -0.048  -0.126   0.036 -10.717   0.050  -0.046  -0.122   0.035
 -0.147  -0.022   0.134   0.050 -10.665  -0.142  -0.021   0.130
-11.070  -0.059  -0.098  -0.046  -0.142 -11.423  -0.056  -0.095
 -0.059 -11.338   0.038  -0.122  -0.021  -0.056 -11.682   0.037
 -0.098   0.038 -10.905   0.035   0.130  -0.095   0.037 -11.263
 -0.046  -0.122   0.035 -11.106   0.048  -0.045  -0.118   0.034
 -0.142  -0.021   0.130   0.048 -11.056  -0.137  -0.021   0.125
 -0.001   0.000   0.003   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.001   0.007   0.014   0.009  -0.004   0.001   0.006
  0.026  -0.021   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.008   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.034   0.008  -0.014  -0.030  -0.008   0.034   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.048   0.029  -0.028   0.008
  0.011   0.010   0.062  -0.010  -0.006   0.010   0.011   0.063
  0.044   0.011  -0.015  -0.039  -0.013   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.693   0.030   0.228   0.104   0.091  -8.190   0.029   0.221
  0.030  -7.544  -0.036   0.004   0.023   0.029  -8.046  -0.035
  0.228  -0.036  -7.879  -0.000  -0.228   0.221  -0.035  -8.370
  0.104   0.004  -0.000  -7.588  -0.117   0.101   0.004  -0.000
  0.091   0.023  -0.228  -0.117  -7.690   0.089   0.023  -0.221
 -8.190   0.029   0.221   0.101   0.089  -8.644   0.029   0.213
  0.029  -8.046  -0.035   0.004   0.023   0.029  -8.505  -0.034
  0.221  -0.035  -8.370  -0.000  -0.221   0.213  -0.034  -8.819
  0.101   0.004  -0.000  -8.088  -0.113   0.098   0.004  -0.000
  0.089   0.023  -0.221  -0.113  -8.187   0.086   0.022  -0.213
  0.058  -0.015   0.005   0.021  -0.060   0.058  -0.015   0.005
  0.114  -0.029   0.010   0.042  -0.118   0.114  -0.030   0.010
 -0.007   0.028  -0.007  -0.008  -0.035  -0.005   0.026  -0.006
 -0.008  -0.011  -0.040   0.034   0.002  -0.007  -0.010  -0.036
 -0.034  -0.008   0.006   0.033   0.031  -0.031  -0.007   0.004
 -0.014   0.037  -0.010  -0.010  -0.048  -0.012   0.034  -0.009
 -0.010  -0.013  -0.053   0.042   0.003  -0.009  -0.012  -0.048
 -0.044  -0.010   0.011   0.043   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.881  -0.215   2.094  -1.655   1.814  -9.249   0.278  -1.332   1.956  -1.215  -0.701   0.114  -0.679  -0.184  -0.989   0.104
 -0.215  10.787   0.318   0.012  -1.996   0.277  -8.483  -0.393   0.059   2.066   0.170  -0.036   0.776  -0.302  -0.034  -0.113
  2.094   0.318   9.093  -2.083  -2.360  -1.330  -0.394  -8.148   1.803   1.563   0.097  -0.067  -0.005  -1.285  -0.102   0.013
 -1.655   0.012  -2.083  10.179   0.555   1.957   0.056   1.801  -8.062  -0.811  -0.422   0.039   0.034   0.530   0.743  -0.007
  1.814  -1.996  -2.360   0.555  10.075  -1.216   2.063   1.568  -0.809  -8.486   0.673  -0.070  -1.055   0.220   0.226   0.166
 -9.249   0.277  -1.330   1.957  -1.216   8.878  -0.348   0.651  -2.260   0.714   0.750  -0.141   0.692   0.167   1.093  -0.102
  0.278  -8.483  -0.394   0.056   2.063  -0.348   7.498   0.477  -0.134  -2.153  -0.175   0.041  -0.811   0.325   0.046   0.127
 -1.332  -0.393  -8.148   1.801   1.568   0.651   0.477   8.384  -1.605  -0.844  -0.112   0.064   0.034   1.407   0.009  -0.015
  1.956   0.059   1.803  -8.062  -0.809  -2.260  -0.134  -1.605   7.243   1.076   0.460  -0.063  -0.022  -0.564  -0.802   0.003
 -1.215   2.066   1.563  -0.811  -8.486   0.714  -2.153  -0.844   1.076   8.142  -0.770   0.105   1.120  -0.192  -0.313  -0.186
 -0.701   0.170   0.097  -0.422   0.673   0.750  -0.175  -0.112   0.460  -0.770   3.286  -0.613   0.083   0.039  -0.069  -0.017
  0.114  -0.036  -0.067   0.039  -0.070  -0.141   0.041   0.064  -0.063   0.105  -0.613   0.143  -0.019  -0.004   0.012   0.004
 -0.679   0.776  -0.005   0.034  -1.055   0.692  -0.811   0.034  -0.022   1.120   0.083  -0.019   0.619  -0.022   0.075  -0.102
 -0.184  -0.302  -1.285   0.530   0.220   0.167   0.325   1.407  -0.564  -0.192   0.039  -0.004  -0.022   0.507   0.059   0.003
 -0.989  -0.034  -0.102   0.743   0.226   1.093   0.046   0.009  -0.802  -0.313  -0.069   0.012   0.075   0.059   0.439  -0.012
  0.104  -0.113   0.013  -0.007   0.166  -0.102   0.127  -0.015   0.003  -0.186  -0.017   0.004  -0.102   0.003  -0.012   0.020
  0.005   0.043   0.208  -0.058  -0.017  -0.007  -0.051  -0.242   0.074   0.017  -0.006   0.001   0.003  -0.086  -0.009  -0.001
  0.163  -0.006  -0.024  -0.118  -0.041  -0.192   0.002   0.027   0.136   0.062   0.017  -0.003  -0.012  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.579   0.029   2.763  -0.318   2.453  -5.010   0.004  -2.129   0.342  -1.952   0.011  -0.040  -0.308  -0.187  -0.197   0.036
  0.029   9.194   0.012   0.160  -0.950   0.001  -6.224  -0.033  -0.111   0.815  -0.007   0.001   0.275  -0.107  -0.062  -0.013
  2.763   0.012   5.151  -1.904  -2.907  -2.134  -0.040  -3.140   1.576   2.230  -0.074  -0.026   0.019  -0.328  -0.210   0.006
 -0.318   0.160  -1.904   8.306  -0.054   0.346  -0.113   1.570  -5.531  -0.045  -0.072  -0.034   0.013   0.277   0.210  -0.007
  2.453  -0.950  -2.907  -0.054   7.151  -1.958   0.810   2.234  -0.040  -4.663   0.054   0.066  -0.352   0.176  -0.043   0.024
 -5.010   0.001  -2.134   0.346  -1.958   3.176  -0.015   1.676  -0.292   1.546  -0.024   0.032   0.220   0.141   0.119  -0.025
  0.004  -6.224  -0.040  -0.113   0.810  -0.015   4.109   0.034   0.077  -0.658   0.009  -0.001  -0.194   0.074   0.043   0.010
 -2.129  -0.033  -3.140   1.570   2.234   1.676   0.034   1.715  -1.262  -1.754   0.057   0.016  -0.021   0.212   0.180  -0.005
  0.342  -0.111   1.576  -5.531  -0.040  -0.292   0.077  -1.262   3.593   0.049   0.038   0.024  -0.012  -0.200  -0.143   0.005
 -1.952   0.815   2.230  -0.045  -4.663   1.546  -0.658  -1.754   0.049   2.906  -0.014  -0.049   0.243  -0.137   0.049  -0.018
  0.011  -0.007  -0.074  -0.072   0.054  -0.024   0.009   0.057   0.038  -0.014  -0.103   0.060  -0.008   0.001  -0.000   0.001
 -0.040   0.001  -0.026  -0.034   0.066   0.032  -0.001   0.016   0.024  -0.049   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.308   0.275   0.019   0.013  -0.352   0.220  -0.194  -0.021  -0.012   0.243  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.187  -0.107  -0.328   0.277   0.176   0.141   0.074   0.212  -0.200  -0.137   0.001   0.002  -0.004   0.039   0.021  -0.001
 -0.197  -0.062  -0.210   0.210  -0.043   0.119   0.043   0.180  -0.143   0.049  -0.000  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.013   0.006  -0.007   0.024  -0.025   0.010  -0.005   0.005  -0.018   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.001   0.008  -0.000  -0.010  -0.006   0.000  -0.003   0.000   0.007   0.001  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.021   0.002   0.001   0.000   0.004  -0.016   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.789   6.015   7.305
    2        0.501   0.790   6.016   7.307
    3        0.501   0.789   6.015   7.305
    4        0.502   0.791   6.017   7.310
    5        0.501   0.789   6.014   7.305
    6        0.503   0.793   6.019   7.315
    7        0.502   0.790   6.017   7.309
    8        0.502   0.790   6.016   7.308
    9        0.503   0.793   6.020   7.316
   10        0.502   0.790   6.017   7.309
   11        0.502   0.790   6.016   7.308
   12        0.503   0.793   6.019   7.316
   13        0.502   0.791   6.016   7.309
   14        0.501   0.789   6.015   7.305
   15        0.503   0.794   6.019   7.316
   16        0.501   0.788   6.014   7.304
   17        0.502   0.790   6.016   7.308
   18        0.501   0.789   6.015   7.305
   19        0.501   0.789   6.015   7.305
   20        0.502   0.790   6.016   7.307
   21        0.501   0.789   6.014   7.304
   22        0.502   0.791   6.016   7.309
   23        0.501   0.789   6.014   7.304
   24        0.503   0.793   6.019   7.316
   25        0.502   0.790   6.016   7.308
   26        0.502   0.790   6.016   7.308
   27        0.503   0.793   6.019   7.316
   28        0.502   0.790   6.017   7.309
   29        0.502   0.790   6.016   7.307
   30        0.503   0.793   6.020   7.316
   31        0.502   0.791   6.016   7.309
   32        0.501   0.789   6.015   7.305
   33        0.503   0.794   6.019   7.316
   34        0.501   0.789   6.015   7.305
   35        0.502   0.790   6.016   7.307
   36        0.501   0.789   6.015   7.305
   37        1.599   3.543   0.000   5.142
   38        1.600   3.541   0.000   5.140
   39        1.599   3.545   0.000   5.144
   40        1.600   3.541   0.000   5.141
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.597   3.560   0.000   5.157
   44        1.597   3.561   0.000   5.159
   45        1.599   3.543   0.000   5.142
   46        1.600   3.539   0.000   5.138
   47        1.599   3.542   0.000   5.141
   48        1.600   3.541   0.000   5.141
   49        1.598   3.561   0.000   5.159
   50        1.598   3.560   0.000   5.158
   51        1.598   3.562   0.000   5.160
   52        1.597   3.560   0.000   5.158
   53        1.599   3.541   0.000   5.140
   54        1.600   3.541   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.539   0.000   5.139
   57        1.598   3.559   0.000   5.157
   58        1.598   3.561   0.000   5.159
   59        1.598   3.562   0.000   5.160
   60        1.598   3.563   0.000   5.161
   61        1.599   3.542   0.000   5.141
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.143
   64        1.600   3.539   0.000   5.139
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.597   3.562   0.000   5.159
   68        1.598   3.562   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.540   0.000   5.140
   73        1.598   3.560   0.000   5.158
   74        1.598   3.559   0.000   5.157
   75        1.598   3.562   0.000   5.159
   76        1.597   3.562   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.539   0.000   5.139
   79        1.599   3.542   0.000   5.141
   80        1.600   3.541   0.000   5.141
   81        1.598   3.558   0.000   5.156
   82        1.598   3.560   0.000   5.158
   83        1.598   3.562   0.000   5.159
   84        1.598   3.562   0.000   5.160
   85        1.599   3.545   0.000   5.143
   86        1.600   3.541   0.000   5.140
   87        1.599   3.543   0.000   5.142
   88        1.600   3.541   0.000   5.141
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.597   3.560   0.000   5.158
   92        1.598   3.562   0.000   5.160
   93        1.599   3.545   0.000   5.143
   94        1.599   3.540   0.000   5.139
   95        1.599   3.541   0.000   5.140
   96        1.600   3.540   0.000   5.140
   97        1.598   3.561   0.000   5.159
   98        1.598   3.559   0.000   5.157
   99        1.598   3.563   0.000   5.161
  100        1.597   3.560   0.000   5.157
  101        1.599   3.543   0.000   5.141
  102        1.600   3.541   0.000   5.141
  103        1.599   3.543   0.000   5.142
  104        1.600   3.539   0.000   5.138
  105        1.598   3.560   0.000   5.158
  106        1.598   3.561   0.000   5.159
  107        1.597   3.561   0.000   5.159
  108        1.598   3.562   0.000   5.160
  109        1.599   3.543   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.545   0.000   5.144
  112        1.600   3.541   0.000   5.141
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.597   3.560   0.000   5.157
  116        1.597   3.561   0.000   5.159
  117        1.599   3.543   0.000   5.142
  118        1.600   3.539   0.000   5.138
  119        1.599   3.542   0.000   5.141
  120        1.600   3.541   0.000   5.140
  121        1.598   3.561   0.000   5.159
  122        1.598   3.560   0.000   5.158
  123        1.598   3.562   0.000   5.160
  124        1.597   3.560   0.000   5.158
  125        1.599   3.541   0.000   5.140
  126        1.600   3.541   0.000   5.141
  127        1.599   3.545   0.000   5.143
  128        1.599   3.539   0.000   5.139
  129        1.598   3.560   0.000   5.158
  130        1.598   3.560   0.000   5.158
  131        1.598   3.562   0.000   5.160
  132        1.598   3.563   0.000   5.161
  133        1.599   3.542   0.000   5.141
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.143
  136        1.600   3.539   0.000   5.139
  137        1.598   3.561   0.000   5.159
  138        1.598   3.560   0.000   5.158
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.140
  143        1.599   3.543   0.000   5.142
  144        1.600   3.540   0.000   5.140
  145        1.598   3.560   0.000   5.159
  146        1.598   3.559   0.000   5.157
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.543   0.000   5.142
  150        1.600   3.539   0.000   5.139
  151        1.599   3.542   0.000   5.141
  152        1.600   3.541   0.000   5.140
  153        1.598   3.558   0.000   5.156
  154        1.598   3.560   0.000   5.158
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.541   0.000   5.140
  159        1.599   3.543   0.000   5.142
  160        1.600   3.541   0.000   5.141
  161        1.598   3.560   0.000   5.158
  162        1.598   3.561   0.000   5.159
  163        1.597   3.560   0.000   5.158
  164        1.598   3.562   0.000   5.160
  165        1.599   3.545   0.000   5.143
  166        1.600   3.539   0.000   5.139
  167        1.599   3.541   0.000   5.140
  168        1.600   3.540   0.000   5.140
  169        1.598   3.561   0.000   5.159
  170        1.598   3.560   0.000   5.158
  171        1.598   3.563   0.000   5.161
  172        1.597   3.560   0.000   5.157
  173        1.599   3.543   0.000   5.141
  174        1.600   3.541   0.000   5.141
  175        1.599   3.543   0.000   5.142
  176        1.600   3.539   0.000   5.138
  177        1.598   3.561   0.000   5.159
  178        1.598   3.561   0.000   5.159
  179        1.597   3.561   0.000   5.159
  180        1.598   3.562   0.000   5.160
  181        0.659   1.022   0.000   1.681
  182        0.659   1.021   0.000   1.681
  183        0.659   1.022   0.000   1.681
  184        0.658   1.018   0.000   1.677
  185        0.658   1.017   0.000   1.675
  186        0.659   1.022   0.000   1.681
  187        0.659   1.020   0.000   1.679
  188        0.659   1.022   0.000   1.681
  189        0.659   1.022   0.000   1.681
  190        0.659   1.021   0.000   1.681
  191        0.659   1.022   0.000   1.681
  192        0.659   1.020   0.000   1.679
  193        0.659   1.022   0.000   1.682
  194        0.659   1.022   0.000   1.681
  195        0.659   1.021   0.000   1.680
  196        0.658   1.017   0.000   1.676
  197        0.658   1.018   0.000   1.677
  198        0.659   1.022   0.000   1.681
  199        0.659   1.022   0.000   1.681
  200        0.659   1.021   0.000   1.680
  201        0.659   1.022   0.000   1.681
  202        0.659   1.018   0.000   1.677
  203        0.658   1.017   0.000   1.675
  204        0.659   1.022   0.000   1.682
  205        0.659   1.020   0.000   1.679
  206        0.659   1.022   0.000   1.681
  207        0.659   1.022   0.000   1.682
  208        0.659   1.022   0.000   1.681
  209        0.659   1.022   0.000   1.681
  210        0.659   1.020   0.000   1.679
  211        0.659   1.022   0.000   1.682
  212        0.659   1.022   0.000   1.681
  213        0.659   1.021   0.000   1.680
  214        0.658   1.017   0.000   1.675
  215        0.659   1.018   0.000   1.677
  216        0.659   1.022   0.000   1.681
--------------------------------------------------
tot        271.973 576.594 216.5891065.155



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.225   3.314
    2        0.020   0.069   3.226   3.315
    3        0.020   0.069   3.226   3.315
    4        0.020   0.069   3.224   3.313
    5        0.020   0.069   3.226   3.315
    6        0.020   0.069   3.222   3.312
    7        0.020   0.069   3.223   3.312
    8        0.020   0.069   3.224   3.314
    9        0.020   0.069   3.220   3.309
   10        0.020   0.069   3.223   3.312
   11        0.020   0.069   3.224   3.314
   12        0.020   0.069   3.220   3.310
   13        0.020   0.069   3.224   3.313
   14        0.020   0.069   3.226   3.315
   15        0.020   0.069   3.222   3.312
   16        0.020   0.069   3.226   3.315
   17        0.020   0.069   3.226   3.315
   18        0.020   0.069   3.226   3.315
   19        0.020   0.069   3.225   3.314
   20        0.020   0.069   3.226   3.315
   21        0.020   0.069   3.226   3.315
   22        0.020   0.069   3.224   3.313
   23        0.020   0.069   3.226   3.315
   24        0.020   0.069   3.222   3.312
   25        0.020   0.069   3.223   3.312
   26        0.020   0.069   3.224   3.314
   27        0.020   0.069   3.220   3.310
   28        0.020   0.069   3.223   3.312
   29        0.020   0.069   3.225   3.314
   30        0.020   0.069   3.220   3.310
   31        0.020   0.069   3.224   3.313
   32        0.020   0.069   3.226   3.315
   33        0.020   0.069   3.222   3.311
   34        0.020   0.069   3.225   3.314
   35        0.020   0.069   3.226   3.315
   36        0.020   0.069   3.226   3.315
   37        0.006   0.133   0.000   0.140
   38        0.006   0.116   0.000   0.122
   39        0.006   0.134   0.000   0.140
   40        0.006   0.116   0.000   0.122
   41        0.008   0.042   0.000   0.050
   42        0.008   0.043   0.000   0.052
   43        0.012   0.131   0.000   0.142
   44        0.012   0.132   0.000   0.144
   45        0.006   0.134   0.000   0.140
   46        0.006   0.115   0.000   0.121
   47        0.006   0.133   0.000   0.140
   48        0.006   0.116   0.000   0.122
   49        0.008   0.042   0.000   0.051
   50        0.008   0.043   0.000   0.052
   51        0.012   0.130   0.000   0.142
   52        0.012   0.131   0.000   0.143
   53        0.006   0.133   0.000   0.140
   54        0.006   0.116   0.000   0.122
   55        0.006   0.133   0.000   0.140
   56        0.006   0.116   0.000   0.122
   57        0.009   0.042   0.000   0.051
   58        0.009   0.043   0.000   0.051
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.134   0.000   0.140
   62        0.006   0.117   0.000   0.123
   63        0.006   0.134   0.000   0.141
   64        0.006   0.117   0.000   0.123
   65        0.009   0.042   0.000   0.051
   66        0.009   0.043   0.000   0.051
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.134   0.000   0.141
   70        0.006   0.117   0.000   0.123
   71        0.006   0.134   0.000   0.140
   72        0.006   0.117   0.000   0.123
   73        0.009   0.042   0.000   0.051
   74        0.009   0.043   0.000   0.051
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.134   0.000   0.140
   78        0.006   0.117   0.000   0.123
   79        0.006   0.134   0.000   0.140
   80        0.006   0.117   0.000   0.123
   81        0.009   0.043   0.000   0.051
   82        0.009   0.042   0.000   0.051
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.133   0.000   0.140
   86        0.006   0.116   0.000   0.122
   87        0.006   0.134   0.000   0.140
   88        0.006   0.116   0.000   0.122
   89        0.009   0.043   0.000   0.051
   90        0.008   0.042   0.000   0.051
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.134   0.000   0.140
   94        0.006   0.116   0.000   0.122
   95        0.006   0.133   0.000   0.140
   96        0.006   0.115   0.000   0.121
   97        0.008   0.043   0.000   0.052
   98        0.009   0.042   0.000   0.051
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.142
  101        0.006   0.133   0.000   0.140
  102        0.006   0.116   0.000   0.122
  103        0.006   0.133   0.000   0.140
  104        0.006   0.115   0.000   0.121
  105        0.008   0.043   0.000   0.052
  106        0.008   0.042   0.000   0.050
  107        0.012   0.132   0.000   0.144
  108        0.012   0.130   0.000   0.142
  109        0.006   0.133   0.000   0.140
  110        0.006   0.116   0.000   0.122
  111        0.006   0.134   0.000   0.140
  112        0.006   0.116   0.000   0.122
  113        0.008   0.042   0.000   0.050
  114        0.008   0.043   0.000   0.052
  115        0.012   0.130   0.000   0.142
  116        0.012   0.132   0.000   0.144
  117        0.006   0.134   0.000   0.140
  118        0.006   0.115   0.000   0.121
  119        0.006   0.133   0.000   0.140
  120        0.006   0.116   0.000   0.122
  121        0.008   0.042   0.000   0.051
  122        0.008   0.043   0.000   0.051
  123        0.012   0.130   0.000   0.142
  124        0.012   0.131   0.000   0.143
  125        0.006   0.133   0.000   0.140
  126        0.006   0.116   0.000   0.122
  127        0.006   0.133   0.000   0.140
  128        0.006   0.116   0.000   0.122
  129        0.009   0.042   0.000   0.051
  130        0.008   0.043   0.000   0.051
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.134   0.000   0.140
  134        0.006   0.117   0.000   0.123
  135        0.006   0.134   0.000   0.141
  136        0.006   0.117   0.000   0.123
  137        0.009   0.042   0.000   0.051
  138        0.009   0.042   0.000   0.051
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.134   0.000   0.141
  142        0.006   0.117   0.000   0.123
  143        0.006   0.134   0.000   0.140
  144        0.006   0.117   0.000   0.123
  145        0.009   0.043   0.000   0.051
  146        0.009   0.043   0.000   0.051
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.134   0.000   0.140
  150        0.006   0.117   0.000   0.123
  151        0.006   0.134   0.000   0.140
  152        0.006   0.117   0.000   0.123
  153        0.009   0.043   0.000   0.051
  154        0.009   0.042   0.000   0.051
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.133   0.000   0.140
  158        0.006   0.116   0.000   0.122
  159        0.006   0.134   0.000   0.140
  160        0.006   0.116   0.000   0.122
  161        0.009   0.043   0.000   0.051
  162        0.008   0.042   0.000   0.051
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.134   0.000   0.140
  166        0.006   0.116   0.000   0.122
  167        0.006   0.133   0.000   0.140
  168        0.006   0.115   0.000   0.122
  169        0.008   0.043   0.000   0.052
  170        0.009   0.042   0.000   0.051
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.142
  173        0.006   0.133   0.000   0.140
  174        0.006   0.116   0.000   0.122
  175        0.006   0.133   0.000   0.140
  176        0.006   0.115   0.000   0.121
  177        0.008   0.043   0.000   0.052
  178        0.008   0.042   0.000   0.050
  179        0.012   0.132   0.000   0.144
  180        0.012   0.130   0.000   0.142
  181        0.011   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.025   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.025   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.011   0.024   0.000   0.035
  199        0.011   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.025   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.025   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.011   0.024   0.000   0.035
--------------------------------------------------
tot          2.284  18.597 116.069 136.951

    CHARGE:  cpu time      0.1243: real time      0.1243
    FORLOC:  cpu time      0.0257: real time      0.0257
    FORNL :  cpu time      1.0122: real time      1.0129
    STRESS:  cpu time      7.2594: real time      7.2639
    FORCOR:  cpu time      1.1219: real time      1.1224
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.53967  3259.53967  3259.53967
  Ewald  -23214.52314-17325.29348-19541.26919    -0.12824     0.09903  1292.98952
  Hartree  8172.87719 10842.91338 10088.51680    -0.16845     0.06873   614.28156
  E(xc)   -6627.01037 -6634.13137 -6630.31507    -0.00063     0.00063     3.11534
  Local   -3964.63424-12402.03820 -9491.07427     0.31664    -0.17452 -1952.98153
  n-local -2850.46676 -2776.11603 -2812.15314     0.01000     0.00089     0.50793
  augment  2452.80840  2407.88897  2426.94924    -0.00378     0.00198    -2.20080
  Kinetic 22768.88912 22627.19191 22701.54862    -0.00278     0.00395    46.29051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.52014    -0.04514     1.74266     0.02277     0.00069     2.00253
  in kB      -1.50491    -0.02696     1.04064     0.01360     0.00041     1.19582
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2683.02
      direct lattice vectors                 reciprocal lattice vectors
    11.415056785 -0.000018077  0.422565114     0.087713500  0.000000135 -0.002968976
    -0.000026672 16.088906545 -0.000054344     0.000000091  0.062154628  0.000000207
     0.495112251 -0.000049382 14.627274040    -0.002533942  0.000000227  0.068451209

  length of vectors
    11.422875412 16.088906545 14.635651061     0.087763734  0.062154628  0.068498094


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.319E+02 0.201E+02 0.179E+02   0.298E+02 -.196E+02 -.174E+02   0.216E+01 -.609E+00 -.452E+00   0.170E-01 0.127E-01 -.275E-01
   -.317E+02 -.195E+02 0.180E+02   0.296E+02 0.190E+02 -.175E+02   0.218E+01 0.602E+00 -.452E+00   -.476E-03 -.355E-01 -.253E-01
   -.326E+02 0.204E+02 0.172E+02   0.306E+02 -.199E+02 -.168E+02   0.217E+01 -.606E+00 -.433E+00   0.342E-03 0.206E-01 -.204E-01
   -.322E+02 -.191E+02 0.185E+02   0.301E+02 0.186E+02 -.181E+02   0.218E+01 0.605E+00 -.461E+00   0.391E-02 -.336E-01 -.146E-01
   -.315E+02 0.201E+02 0.170E+02   0.294E+02 -.196E+02 -.166E+02   0.215E+01 -.590E+00 -.428E+00   0.657E-02 0.135E-01 -.248E-01
   -.327E+02 -.194E+02 0.175E+02   0.307E+02 0.189E+02 -.171E+02   0.218E+01 0.589E+00 -.431E+00   -.202E-01 -.328E-01 -.158E-01
   -.312E+02 0.200E+02 0.179E+02   0.292E+02 -.195E+02 -.174E+02   0.216E+01 -.612E+00 -.475E+00   -.932E-03 0.129E-01 -.171E-01
   -.315E+02 -.201E+02 0.177E+02   0.294E+02 0.196E+02 -.172E+02   0.216E+01 0.614E+00 -.459E+00   -.596E-02 -.159E-01 -.241E-01
   -.315E+02 0.197E+02 0.178E+02   0.295E+02 -.192E+02 -.174E+02   0.216E+01 -.602E+00 -.463E+00   -.107E-01 0.199E-01 -.153E-01
   -.312E+02 -.200E+02 0.180E+02   0.292E+02 0.195E+02 -.175E+02   0.216E+01 0.613E+00 -.476E+00   -.924E-03 -.128E-01 -.171E-01
   -.315E+02 0.201E+02 0.177E+02   0.294E+02 -.196E+02 -.173E+02   0.216E+01 -.613E+00 -.461E+00   -.540E-02 0.151E-01 -.225E-01
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 -----------------------------------------------------------------------------------------------
   -.109E+03 0.766E-01 0.136E+03   0.142E-11 -.249E-12 -.862E-13   0.108E+03 -.744E-01 -.140E+03   0.119E-01 0.271E-02 -.878E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59381      3.59349      2.21015        -0.065314     -0.019984     -0.000182
      4.52760      1.77365      4.74579        -0.033908      0.037532      0.053927
      1.75447      3.59346      7.08569         0.025325     -0.068355      0.013966
      4.69215      1.77335      9.62360        -0.048703      0.038245      0.014148
      1.92136      3.59352     11.95853         0.009149     -0.033517      0.066620
      4.85438      1.77391     14.50028         0.047584      0.063312      0.016321
      1.59320      8.95101      2.20525        -0.009612     -0.056996      0.033827
      4.52913      7.13789      4.75075        -0.007389      0.062159      0.024005
      1.75707      8.94944      7.08355         0.028102     -0.038569     -0.006945
      4.69486      7.13808      9.62472        -0.017125      0.050944      0.033379
      1.92288      8.95085     11.95865        -0.007137     -0.061997      0.023421
      4.85823      7.13935     14.50290         0.034426      0.037266     -0.004507
      1.59087     14.31577      2.20461        -0.049226     -0.043505      0.011449
      4.52744     12.49536      4.75085         0.012249      0.031326      0.059277
      1.75296     14.31501      7.08100         0.049057     -0.063130      0.017719
      4.69502     12.49501      9.62934        -0.063468      0.029226      0.002425
      1.92166     14.31528     11.95399        -0.039053     -0.038434      0.050426
      4.85579     12.49512     14.50456         0.026169      0.072269      0.022914
      7.30120      3.59358      2.42152        -0.061685     -0.024043     -0.002067
     10.23520      1.77359      4.95710        -0.036632      0.039346      0.052213
      7.46202      3.59352      7.29692         0.026529     -0.069502      0.017206
     10.39958      1.77330      9.83497        -0.044649      0.038952      0.011151
      7.62879      3.59351     12.16977         0.011311     -0.034630      0.066826
     10.56166      1.77383     14.71152         0.054345      0.065884      0.017862
      7.30049      8.95105      2.41647        -0.002502     -0.058394      0.033029
     10.23647      7.13791      4.96220        -0.000714      0.061491      0.017506
      7.46443      8.94938      7.29501         0.032874     -0.038008     -0.013443
     10.40210      7.13787      9.83605        -0.006626      0.056910      0.033120
      7.63009      8.95098     12.16995         0.003902     -0.066098      0.023870
     10.56563      7.13930     14.71428         0.039492      0.039323     -0.008741
      7.29831     14.31565      2.41584        -0.045035     -0.042339      0.013843
     10.23506     12.49536      4.96204         0.009439      0.030823      0.061793
      7.46053     14.31503      7.29224         0.048529     -0.065031      0.019740
     10.40252     12.49508      9.84072        -0.063036      0.027909     -0.001794
      7.62925     14.31537     12.16523        -0.040935     -0.039564      0.052090
     10.56323     12.49509     14.71593         0.029265      0.072581      0.020755
      1.47081      3.71368      3.98768         0.027623      0.000650     -0.057764
      1.57503      1.85297      1.83460         0.007239      0.044599     -0.008028
      4.23535      1.65247      1.64792         0.026786     -0.011114      0.001976
      4.52013      3.51547      4.37091        -0.028934     -0.073974     -0.002748
     11.40876      0.52517      4.58030        -0.012191     -0.005137     -0.023917
      2.77021      4.83755      1.82423        -0.000432     -0.006982     -0.028528
      0.13499      4.20862      1.37396        -0.019097     -0.007516      0.009054
      3.06987      1.15625      3.91327        -0.034198      0.036104      0.030501
      1.63291      3.70960      8.86362         0.023452      0.004420     -0.055123
      1.73909      1.85171      6.70644         0.047324      0.043696      0.011380
      4.40260      1.65193      6.52344        -0.019273     -0.034042     -0.042214
      4.68133      3.51517      9.24985        -0.013904     -0.063457      0.001018
     11.57257      0.52526      9.45553        -0.008171     -0.025876     -0.028080
      2.93457      4.83663      6.70079        -0.026860     -0.009994     -0.016752
      0.29961      4.20687      6.24899        -0.059415      0.008899      0.044278
      3.23464      1.15893      8.78858        -0.041521      0.023046     -0.003053
      1.80301      3.71243     13.73815        -0.043004      0.031460     -0.059720
      1.90809      1.85226     11.58382        -0.017241      0.059998     -0.009462
      4.56654      1.65114     11.39959         0.039275     -0.011788     -0.034504
      4.84740      3.51495     14.12287         0.043417     -0.012778      0.016596
     11.73917      0.52896     14.33186        -0.015328     -0.071310     -0.008136
      3.10106      4.83687     11.57561        -0.015692      0.002265     -0.020633
      0.46509      4.20922     11.12442        -0.050462     -0.006626      0.068380
      3.40207      1.16021     13.66423        -0.096576     -0.001579      0.025144
      1.47258      9.06613      3.98388        -0.022097      0.029158     -0.035215
      1.58285      7.20948      1.83178        -0.000490      0.066525      0.003531
      4.24232      7.02235      1.65184         0.019830     -0.011874     -0.004519
      4.51804      8.87926      4.37457         0.028824     -0.054970      0.020725
     11.41505      5.89289      4.58439        -0.021844     -0.005793     -0.011823
      2.77011     10.19725      1.82838        -0.015821      0.017744     -0.021390
      0.14089      9.57718      1.37175        -0.052991     -0.019767      0.048395
      3.07848      6.51121      3.91506        -0.048785      0.019300      0.046261
      1.63613      9.06637      8.85963         0.017880      0.012641     -0.000830
      1.74627      7.20974      6.70762        -0.008517      0.031169      0.002175
      4.40605      7.02219      6.52922         0.016353     -0.012825     -0.051647
      4.68431      8.87937      9.25111        -0.006752     -0.067868      0.001113
     11.57907      5.89158      9.45921        -0.016326     -0.015696     -0.022219
      2.93613     10.19261      6.70378        -0.004876      0.101255      0.005234
      0.30860      9.57595      6.24794        -0.091060     -0.002864     -0.002056
      3.24223      6.51173      8.79138        -0.050668      0.020586      0.044763
      1.79985      9.06662     13.73708         0.019443      0.011880     -0.052513
      1.91185      7.20941     11.58282         0.025012      0.057460      0.019743
      4.57364      7.02272     11.40332        -0.019725     -0.027209     -0.036808
      4.84791      8.87919     14.12684        -0.019257     -0.040236     -0.001293
     11.74535      5.89643     14.33425        -0.008871     -0.105490      0.009958
      3.10110     10.19591     11.58098        -0.018493      0.008599     -0.012520
      0.47223      9.57770     11.12296        -0.047614     -0.020979      0.046649
      3.41005      6.51267     13.66727        -0.093150      0.002149      0.000908
      1.46500     14.43799      3.98059         0.043634      0.007995     -0.036347
      1.57995     12.57373      1.83029        -0.006453      0.066659      0.005748
      4.23941     12.37890      1.65557         0.021602     -0.003743     -0.060930
      4.51415     14.23657      4.37606        -0.017520     -0.060373     -0.008245
     11.41483     11.25211      4.57892        -0.014382     -0.005909     -0.019150
      2.76372     15.56369      1.82484        -0.006395      0.023097     -0.030077
      0.13340     14.93040      1.36958        -0.040479     -0.023872     -0.004267
      3.07152     11.87943      3.91640        -0.053242      0.006617      0.065137
      1.62935     14.43656      8.85586         0.022479      0.012666      0.006429
      1.74623     12.57404      6.70372         0.039024      0.013317      0.014209
      4.40910     12.37624      6.53018        -0.039178     -0.029463     -0.056559
      4.67620     14.23610      9.25409         0.015554     -0.051134     -0.003538
     11.57919     11.25120      9.45465        -0.001652      0.008048     -0.028309
      2.93032     15.55980      6.70107        -0.012996      0.074549     -0.007428
      0.30075     14.92882      6.24515        -0.098934      0.001120      0.025778
      3.23614     11.88003      8.79295        -0.015442      0.009151      0.017835
      1.79629     14.43721     13.73138        -0.015619      0.031711     -0.038496
      1.91408     12.57373     11.57849        -0.028614      0.070078     -0.001616
      4.57227     12.37504     11.40725         0.027580     -0.000971     -0.064536
      4.84046     14.23715     14.12614         0.045445     -0.047731      0.010287
     11.74330     11.25203     14.33104        -0.025215      0.011360     -0.018483
      3.09509     15.56338     11.57670        -0.007378      0.015693     -0.021681
      0.46389     14.93307     11.12169        -0.035712     -0.036456      0.028434
      3.40089     11.88182     13.66814        -0.061998     -0.008999      0.044452
      7.17821      3.71365      4.19902         0.030618      0.000421     -0.058428
      7.28245      1.85289      2.04583         0.011120      0.046336     -0.005839
      9.94298      1.65246      1.85914         0.024394     -0.012194      0.004404
     10.22756      3.51538      4.58204        -0.025894     -0.072894     -0.000908
      5.70126      0.52516      4.36900        -0.013645     -0.004864     -0.022566
      8.47776      4.83756      2.03548        -0.001395     -0.008200     -0.027545
      5.84259      4.20856      1.58515        -0.021218     -0.006952      0.010459
      8.77742      1.15617      4.12463        -0.033794      0.036272      0.029407
      7.34050      3.70956      9.07516         0.021695      0.005585     -0.060687
      7.44665      1.85153      6.91773         0.047003      0.048814      0.011712
     10.11005      1.65186      6.73469        -0.016014     -0.032958     -0.042017
     10.38882      3.51529      9.46106        -0.012270     -0.067269      0.002589
      5.86489      0.52539      9.24425        -0.004166     -0.029300     -0.029329
      8.64219      4.83688      6.91211        -0.029553     -0.017374     -0.016641
      6.00707      4.20686      6.46025        -0.057333      0.008826      0.046113
      8.94216      1.15891      8.99987        -0.041468      0.022245     -0.003716
      7.51050      3.71248     13.94947        -0.041765      0.030711     -0.062028
      7.61565      1.85208     11.79507        -0.020716      0.065619     -0.009579
     10.27391      1.65109     11.61089         0.043418     -0.009955     -0.035006
     10.55488      3.51497     14.33422         0.044170     -0.013422      0.016618
      6.03167      0.52891     14.12062        -0.014440     -0.069334     -0.008535
      8.80864      4.83679     11.78685        -0.016138      0.003729     -0.018757
      6.17261      4.20926     11.33566        -0.051271     -0.006396      0.070611
      9.10965      1.16031     13.87543        -0.100419     -0.002869      0.026459
      7.18009      9.06611      4.19512        -0.021860      0.028388     -0.035297
      7.29031      7.20929      2.04305        -0.000098      0.070670      0.004141
      9.94974      7.02236      1.86292         0.021439     -0.011526      0.000549
     10.22561      8.87937      4.58583         0.029236     -0.057036      0.021506
      5.70742      5.89289      4.37324        -0.018030     -0.004806     -0.015223
      8.47778     10.19724      2.03959        -0.019236      0.014859     -0.019945
      5.84842      9.57716      1.58292        -0.055065     -0.019026      0.050619
      8.78602      6.51123      4.12631        -0.049535      0.019060      0.046101
      7.34345      9.06653      9.07086         0.024510      0.008610     -0.000036
      7.45400      7.20946      6.91887        -0.013753      0.040485      0.002470
     10.11348      7.02208      6.74036         0.020982     -0.010437     -0.048008
     10.39162      8.87939      9.46237        -0.001489     -0.068568      0.002739
      5.87141      5.89164      9.24795        -0.013639     -0.018720     -0.023237
      8.64378     10.19255      6.91493        -0.008650      0.101488      0.008534
      6.01614      9.57596      6.45913        -0.091019     -0.003864      0.002136
      8.94993      6.51178      9.00254        -0.055323      0.019336      0.049438
      7.50725      9.06665     13.94840         0.021154      0.010927     -0.053805
      7.61934      7.20917     11.79398         0.026940      0.064058      0.021975
     10.28115      7.02270     11.61455        -0.018020     -0.027114     -0.034560
     10.55539      8.87914     14.33805        -0.014878     -0.038158      0.000511
      6.03780      5.89639     14.12303        -0.008413     -0.103939      0.008725
      8.80880     10.19601     11.79219        -0.023592      0.003811     -0.010083
      6.17983      9.57768     11.33414        -0.051280     -0.020245      0.049942
      9.11766      6.51269     13.87862        -0.096361      0.000759     -0.001199
      7.17257     14.43795      4.19182         0.041076      0.008910     -0.034310
      7.28765     12.57362      2.04165        -0.009230      0.067493      0.004098
      9.94700     12.37880      1.86674         0.022484     -0.003129     -0.056756
     10.22171     14.23652      4.58740        -0.019428     -0.059924     -0.010160
      5.70728     11.25215      4.36760        -0.015298     -0.012130     -0.016383
      8.47123     15.56357      2.03613        -0.006307      0.026173     -0.029064
      5.84106     14.93029      1.58089        -0.044097     -0.022634     -0.006292
      8.77902     11.87935      4.12769        -0.050862      0.007549      0.067052
      7.33687     14.43648      9.06714         0.021593      0.013860      0.006790
      7.45360     12.57414      6.91492         0.045178      0.008573      0.016716
     10.11679     12.37625      6.74144        -0.043253     -0.030576     -0.056058
     10.38381     14.23597      9.46535         0.013782     -0.048150     -0.004290
      5.87173     11.25091      9.24341        -0.004913      0.016617     -0.029360
      8.63776     15.55972      6.91234        -0.010306      0.076369     -0.007686
      6.00834     14.92882      6.45654        -0.100778      0.001640      0.024991
      8.94381     11.88000      9.00436        -0.019032      0.008399      0.012546
      7.50383     14.43721     13.94274        -0.015209      0.031572     -0.040896
      7.62158     12.57362     11.78973        -0.027308      0.074177      0.000128
     10.27978     12.37496     11.61828         0.028822      0.000411     -0.057717
     10.54792     14.23707     14.33744         0.046367     -0.046352      0.010055
      6.03571     11.25189     14.11976        -0.025592      0.015974     -0.019662
      8.80264     15.56352     11.78809        -0.007491      0.011358     -0.022898
      6.17134     14.93308     11.33299        -0.033962     -0.036156      0.027394
      9.10849     11.88181     13.87950        -0.063897     -0.009358      0.041440
     11.53692      4.35594      5.07731         0.081554      0.006951     -0.017341
      2.88898      1.01115      2.31837         0.048782     -0.001612      0.039386
     11.70036      4.35476      9.95331         0.073219      0.015866     -0.026254
      3.05379      1.00962      7.19287         0.061574      0.019410      0.013312
     11.86728      4.35673     14.82785         0.081564      0.007434     -0.008508
      3.22021      1.01048     12.07069         0.055778      0.018365     -0.011545
     11.54224      9.71708      5.07525         0.049087     -0.045338     -0.018932
      2.89868      6.37202      2.32035         0.024269      0.028429      0.004496
     11.70751      9.71673      9.95081         0.027785     -0.026931      0.003477
      3.06139      6.37180      7.19657         0.052066      0.010257     -0.000802
     11.87029      9.71692     14.82694         0.052538     -0.007070     -0.003049
      3.22832      6.37171     12.07214         0.051668      0.043973     -0.021541
     11.53374     15.07834      5.07419         0.056349     -0.019617     -0.009548
      2.89158     11.73405      2.32264         0.071510     -0.013350     -0.026610
     11.69801     15.07776      9.94933         0.044659      0.001604      0.031768
      3.05836     11.73206      7.19717         0.080880     -0.004936     -0.006983
     11.86268     15.07919     14.82360         0.058275     -0.017720      0.016526
      3.22304     11.73285     12.07389         0.086164     -0.006520     -0.016991
      5.82942      4.35607      4.86599         0.080851      0.002230     -0.012514
      8.59657      1.01115      2.52971         0.046024     -0.002910      0.036927
      5.99274      4.35480      9.74204         0.076809      0.015208     -0.027783
      8.76142      1.00953      7.40413         0.057401      0.019869      0.014763
      6.15973      4.35674     14.61655         0.082151      0.006978     -0.008819
      8.92771      1.01055     12.28200         0.054909      0.017319     -0.012156
      5.83469      9.71686      4.86402         0.048705     -0.034515     -0.024758
      8.60628      6.37202      2.53164         0.020928      0.027640      0.003606
      5.99999      9.71664      9.73959         0.026515     -0.022875      0.002607
      8.76902      6.37193      7.40799         0.050814      0.004897     -0.006842
      6.16264      9.71693     14.61563         0.055889     -0.007335     -0.002419
      8.93597      6.37173     12.28351         0.047555      0.042941     -0.023278
      5.82622     15.07832      4.86306         0.056770     -0.019280     -0.014944
      8.59925     11.73405      2.53396         0.070741     -0.017287     -0.027434
      5.99052     15.07790      9.73801         0.043052     -0.002534      0.033083
      8.76590     11.73207      7.40851         0.080078     -0.004656     -0.009862
      6.15516     15.07925     14.61236         0.061053     -0.021915      0.019974
      8.93067     11.73294     12.28522         0.082827     -0.009894     -0.017555
 -----------------------------------------------------------------------------------
    total drift:                               -0.282200      0.004874     -4.512470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.06936779 eV

  energy  without entropy=    -2068.06936779  energy(sigma->0) =    -2068.06936779

 d Force = 0.6787581E-03[-0.158E-02, 0.294E-02]  d Energy = 0.5329969E-04 0.625E-03
 d Force =-0.1652903E+01[-0.166E+01,-0.164E+01]  d Ewald  =-0.1768186E+01 0.115E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8770: real time      2.8784


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0443: real time      0.1901
    FEWALD:  cpu time      0.0109: real time      0.0109
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23601.73 KBytes
  max/ min on nodes  :       5900.58       5900.06

    ORTHCH:  cpu time      0.8896: real time      0.8904
     LOOP+:  cpu time     90.1931: real time     90.4697


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1093: real time      1.1099
    SETDIJ:  cpu time      1.7500: real time      1.7509
     EDDAV:  cpu time     12.6253: real time     12.6342
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3590: real time      0.3591
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.8461: real time     15.8567

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.2415371E-02  (-0.7856918E+00)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.3941581 magnetization     101.1178205

 Broyden mixing:
  rms(total) = 0.12009E+00    rms(broyden)= 0.11988E+00
  rms(prec ) = 0.12410E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29106.88769959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07953858
  PAW double counting   =    190081.57367102  -190956.34597712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.80501398
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.07182709 eV

  energy without entropy =    -2068.07182709  energy(sigma->0) =    -2068.07182709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1208: real time      1.1377
    SETDIJ:  cpu time      1.7589: real time      1.7598
    EDDIAG:  cpu time      2.5525: real time      2.5542
  RMM-DIIS:  cpu time      8.4883: real time      8.4959
    ORTHCH:  cpu time      0.7088: real time      0.7094
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3493: real time      0.3493
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9806: real time     15.0083

 eigenvalue-minimisations  :  3615
 total energy-change (2. order) :-0.1122740E-01  (-0.1683934E-01)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.4676388 magnetization     101.0932448

 Broyden mixing:
  rms(total) = 0.91849E-01    rms(broyden)= 0.91818E-01
  rms(prec ) = 0.94264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.60544105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08227864
  PAW double counting   =    190087.27091632  -190961.73027234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.41419006
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08305448 eV

  energy without entropy =    -2068.08305448  energy(sigma->0) =    -2068.08305448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1232: real time      1.1390
    SETDIJ:  cpu time      1.7578: real time      1.7586
    EDDIAG:  cpu time      2.3998: real time      2.4016
  RMM-DIIS:  cpu time      8.5296: real time      8.5376
    ORTHCH:  cpu time      0.7034: real time      0.7044
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3566: real time      0.3566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8727: real time     14.9001

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.4218238E-02  (-0.3830829E-02)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.3907200 magnetization     101.1131500

 Broyden mixing:
  rms(total) = 0.76528E-01    rms(broyden)= 0.76508E-01
  rms(prec ) = 0.78519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5404
  0.7240  0.3568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.70311278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94266912
  PAW double counting   =    190086.37164774  -190961.13155606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.88057474
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08727272 eV

  energy without entropy =    -2068.08727272  energy(sigma->0) =    -2068.08727272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1201: real time      1.1365
    SETDIJ:  cpu time      1.7510: real time      1.7518
    EDDIAG:  cpu time      2.4052: real time      2.4070
  RMM-DIIS:  cpu time      8.8632: real time      8.8714
    ORTHCH:  cpu time      0.7082: real time      0.7094
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3543: real time      0.3543
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     15.2043: real time     15.2327

 eigenvalue-minimisations  :  3809
 total energy-change (2. order) : 0.8069815E-03  (-0.6925949E-03)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.4374518 magnetization     101.1013108

 Broyden mixing:
  rms(total) = 0.40541E-01    rms(broyden)= 0.40521E-01
  rms(prec ) = 0.41735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  1.1048  0.7029  0.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.39785788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03932071
  PAW double counting   =    190082.67910831  -190957.28489889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.43579199
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08646574 eV

  energy without entropy =    -2068.08646574  energy(sigma->0) =    -2068.08646574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1201: real time      1.1367
    SETDIJ:  cpu time      1.7653: real time      1.7661
    EDDIAG:  cpu time      2.4067: real time      2.4086
  RMM-DIIS:  cpu time      8.4331: real time      8.4407
    ORTHCH:  cpu time      0.6957: real time      0.6967
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3553: real time      0.3554
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7784: real time     14.8064

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.6613488E-03  (-0.2382257E-03)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.4262554 magnetization     101.1040052

 Broyden mixing:
  rms(total) = 0.23285E-01    rms(broyden)= 0.23260E-01
  rms(prec ) = 0.23771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9065
  1.8029  0.9147  0.5977  0.3107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.42419470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99390841
  PAW double counting   =    190078.80910377  -190953.42262054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.35565534
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08580439 eV

  energy without entropy =    -2068.08580439  energy(sigma->0) =    -2068.08580439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1219: real time      1.1361
    SETDIJ:  cpu time      1.7644: real time      1.7653
    EDDIAG:  cpu time      2.3986: real time      2.4006
  RMM-DIIS:  cpu time      8.3368: real time      8.3442
    ORTHCH:  cpu time      0.7485: real time      0.7486
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.3869: real time      0.3879
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7637: real time     14.7891

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) : 0.2874638E-03  (-0.9825459E-04)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.4207745 magnetization     101.1065970

 Broyden mixing:
  rms(total) = 0.11031E-01    rms(broyden)= 0.10981E-01
  rms(prec ) = 0.11160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9239
  2.0713  1.0576  0.6563  0.5259  0.3086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.49253074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99821941
  PAW double counting   =    190075.00158115  -190949.65298029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.25346046
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08551693 eV

  energy without entropy =    -2068.08551693  energy(sigma->0) =    -2068.08551693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1197: real time      1.1358
    SETDIJ:  cpu time      1.7549: real time      1.7556
    EDDIAG:  cpu time      2.4156: real time      2.4173
  RMM-DIIS:  cpu time      6.8083: real time      6.8141
    ORTHCH:  cpu time      0.7055: real time      0.7062
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.8045: real time     12.8295

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.5897504E-04  (-0.2535262E-04)
 number of electron    1296.0000177 magnetization     144.0000032
 augmentation part      230.4207745 magnetization     101.1065970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52580101
  Ewald energy   TEWEN  =    -60079.51418158
  -Hartree energ DENC   =    -29105.45716295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.01287037
  PAW double counting   =    190073.14620037  -190947.74658490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.35443484
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08545795 eV

  energy without entropy =    -2068.08545795  energy(sigma->0) =    -2068.08545795


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7180       2 -54.7159       3 -54.7168       4 -54.7159       5 -54.7154
       6 -54.7128       7 -54.7191       8 -54.7174       9 -54.7164      10 -54.7189
      11 -54.7177      12 -54.7159      13 -54.7164      14 -54.7161      15 -54.7131
      16 -54.7183      17 -54.7155      18 -54.7174      19 -54.7181      20 -54.7158
      21 -54.7170      22 -54.7161      23 -54.7154      24 -54.7129      25 -54.7192
      26 -54.7175      27 -54.7162      28 -54.7189      29 -54.7178      30 -54.7159
      31 -54.7164      32 -54.7159      33 -54.7130      34 -54.7180      35 -54.7156
      36 -54.7174      37 -76.9921      38 -76.9720      39 -76.9996      40 -76.9651
      41 -77.2675      42 -77.2590      43 -76.8921      44 -76.8953      45 -76.9941
      46 -76.9680      47 -76.9987      48 -76.9661      49 -77.2642      50 -77.2563
      51 -76.8951      52 -76.8945      53 -76.9927      54 -76.9678      55 -76.9997
      56 -76.9606      57 -77.2608      58 -77.2547      59 -76.8891      60 -76.8998
      61 -77.0003      62 -76.9784      63 -76.9988      64 -76.9747      65 -77.2602
      66 -77.2609      67 -76.8971      68 -76.8996      69 -76.9988      70 -76.9739
      71 -76.9988      72 -76.9792      73 -77.2611      74 -77.2567      75 -76.8999
      76 -76.8974      77 -76.9996      78 -76.9754      79 -77.0003      80 -76.9735
      81 -77.2567      82 -77.2598      83 -76.8994      84 -76.8992      85 -76.9999
      86 -76.9667      87 -76.9950      88 -76.9690      89 -77.2550      90 -77.2644
      91 -76.8946      92 -76.8899      93 -77.0000      94 -76.9616      95 -76.9935
      96 -76.9718      97 -77.2580      98 -77.2613      99 -76.9007     100 -76.8920
     101 -76.9989     102 -76.9655     103 -76.9921     104 -76.9692     105 -77.2571
     106 -77.2674     107 -76.8953     108 -76.8947     109 -76.9921     110 -76.9721
     111 -76.9999     112 -76.9651     113 -77.2672     114 -77.2591     115 -76.8921
     116 -76.8954     117 -76.9940     118 -76.9680     119 -76.9986     120 -76.9661
     121 -77.2642     122 -77.2564     123 -76.8950     124 -76.8944     125 -76.9928
     126 -76.9679     127 -76.9998     128 -76.9607     129 -77.2606     130 -77.2545
     131 -76.8890     132 -76.8999     133 -77.0003     134 -76.9783     135 -76.9990
     136 -76.9747     137 -77.2601     138 -77.2610     139 -76.8972     140 -76.8996
     141 -76.9987     142 -76.9736     143 -76.9992     144 -76.9789     145 -77.2612
     146 -77.2566     147 -76.8998     148 -76.8975     149 -76.9999     150 -76.9752
     151 -77.0004     152 -76.9737     153 -77.2566     154 -77.2599     155 -76.8993
     156 -76.8991     157 -77.0001     158 -76.9668     159 -76.9951     160 -76.9687
     161 -77.2552     162 -77.2646     163 -76.8947     164 -76.8897     165 -76.9998
     166 -76.9617     167 -76.9933     168 -76.9720     169 -77.2577     170 -77.2613
     171 -76.9007     172 -76.8919     173 -76.9988     174 -76.9653     175 -76.9921
     176 -76.9692     177 -77.2570     178 -77.2677     179 -76.8952     180 -76.8948
     181 -89.9392     182 -89.9336     183 -89.9374     184 -89.9400     185 -89.9393
     186 -89.9321     187 -89.9398     188 -89.9381     189 -89.9386     190 -89.9421
     191 -89.9421     192 -89.9397     193 -89.9328     194 -89.9382     195 -89.9338
     196 -89.9394     197 -89.9406     198 -89.9394     199 -89.9391     200 -89.9338
     201 -89.9373     202 -89.9401     203 -89.9392     204 -89.9322     205 -89.9398
     206 -89.9382     207 -89.9383     208 -89.9421     209 -89.9422     210 -89.9398
     211 -89.9327     212 -89.9383     213 -89.9339     214 -89.9392     215 -89.9404
     216 -89.9394



 E-fermi :   1.2151     XC(G=0): -10.3017     alpha+bet : -9.3170

 Fermi energy:         1.2151097849

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7076      1.00000
      2     -19.5578      1.00000
      3     -19.5507      1.00000
      4     -19.5393      1.00000
      5     -19.5347      1.00000
      6     -19.4646      1.00000
      7     -19.4646      1.00000
      8     -19.4161      1.00000
      9     -19.4109      1.00000
     10     -19.4084      1.00000
     11     -19.4065      1.00000
     12     -19.4063      1.00000
     13     -19.4047      1.00000
     14     -19.3920      1.00000
     15     -19.3919      1.00000
     16     -19.3844      1.00000
     17     -19.3843      1.00000
     18     -19.3497      1.00000
     19     -19.3495      1.00000
     20     -19.3235      1.00000
     21     -19.3233      1.00000
     22     -19.3155      1.00000
     23     -19.3153      1.00000
     24     -19.2883      1.00000
     25     -19.2881      1.00000
     26     -19.2816      1.00000
     27     -19.2814      1.00000
     28     -19.2654      1.00000
     29     -19.2633      1.00000
     30     -19.2588      1.00000
     31     -19.2581      1.00000
     32     -19.2481      1.00000
     33     -19.2431      1.00000
     34     -19.2412      1.00000
     35     -19.2368      1.00000
     36     -19.1972      1.00000
     37     -18.3711      1.00000
     38     -18.3671      1.00000
     39     -18.3662      1.00000
     40     -18.3624      1.00000
     41     -18.3613      1.00000
     42     -18.3592      1.00000
     43     -18.3043      1.00000
     44     -18.2939      1.00000
     45     -18.2939      1.00000
     46     -18.2912      1.00000
     47     -18.2910      1.00000
     48     -18.2904      1.00000
     49     -18.2903      1.00000
     50     -18.2877      1.00000
     51     -18.2876      1.00000
     52     -18.2708      1.00000
     53     -18.2707      1.00000
     54     -18.2703      1.00000
     55     -18.2701      1.00000
     56     -18.2555      1.00000
     57     -18.2534      1.00000
     58     -18.2270      1.00000
     59     -18.2267      1.00000
     60     -18.2170      1.00000
     61     -18.2154      1.00000
     62     -18.2130      1.00000
     63     -18.2123      1.00000
     64     -18.1766      1.00000
     65     -18.1765      1.00000
     66     -18.1600      1.00000
     67     -18.1600      1.00000
     68     -18.1214      1.00000
     69     -18.1181      1.00000
     70     -18.0931      1.00000
     71     -18.0894      1.00000
     72     -18.0848      1.00000
     73     -18.0846      1.00000
     74     -18.0614      1.00000
     75     -18.0612      1.00000
     76     -18.0605      1.00000
     77     -18.0605      1.00000
     78     -18.0512      1.00000
     79     -18.0359      1.00000
     80     -18.0250      1.00000
     81     -18.0246      1.00000
     82     -18.0238      1.00000
     83     -18.0224      1.00000
     84     -18.0169      1.00000
     85     -18.0169      1.00000
     86     -18.0155      1.00000
     87     -18.0132      1.00000
     88     -18.0111      1.00000
     89     -18.0075      1.00000
     90     -18.0027      1.00000
     91     -18.0027      1.00000
     92     -17.9985      1.00000
     93     -17.9983      1.00000
     94     -17.9970      1.00000
     95     -17.9967      1.00000
     96     -17.9914      1.00000
     97     -17.9892      1.00000
     98     -17.9845      1.00000
     99     -17.9827      1.00000
    100     -17.9820      1.00000
    101     -17.9804      1.00000
    102     -17.9788      1.00000
    103     -17.9785      1.00000
    104     -17.9783      1.00000
    105     -17.9725      1.00000
    106     -17.9723      1.00000
    107     -17.9693      1.00000
    108     -17.9691      1.00000
    109     -17.9691      1.00000
    110     -17.9657      1.00000
    111     -17.9647      1.00000
    112     -17.9647      1.00000
    113     -17.9510      1.00000
    114     -17.9505      1.00000
    115     -17.9481      1.00000
    116     -17.9478      1.00000
    117     -17.9466      1.00000
    118     -17.9438      1.00000
    119     -17.9296      1.00000
    120     -17.9295      1.00000
    121     -17.9292      1.00000
    122     -17.9284      1.00000
    123     -17.9283      1.00000
    124     -17.9277      1.00000
    125     -17.9238      1.00000
    126     -17.9214      1.00000
    127     -17.9202      1.00000
    128     -17.9202      1.00000
    129     -17.9199      1.00000
    130     -17.9193      1.00000
    131     -17.9175      1.00000
    132     -17.9146      1.00000
    133     -17.9144      1.00000
    134     -17.9103      1.00000
    135     -17.9052      1.00000
    136     -17.8964      1.00000
    137     -17.8963      1.00000
    138     -17.8918      1.00000
    139     -17.8914      1.00000
    140     -17.8833      1.00000
    141     -17.8831      1.00000
    142     -17.8816      1.00000
    143     -17.8737      1.00000
    144     -17.8442      1.00000
    145      -6.8903      1.00000
    146      -6.8865      1.00000
    147      -6.8362      1.00000
    148      -6.8331      1.00000
    149      -6.8319      1.00000
    150      -6.8317      1.00000
    151      -6.8209      1.00000
    152      -6.7805      1.00000
    153      -6.7777      1.00000
    154      -6.7751      1.00000
    155      -6.7721      1.00000
    156      -6.7373      1.00000
    157      -6.7370      1.00000
    158      -6.7319      1.00000
    159      -6.7318      1.00000
    160      -6.7280      1.00000
    161      -6.7278      1.00000
    162      -6.7226      1.00000
    163      -6.7207      1.00000
    164      -6.7201      1.00000
    165      -6.7173      1.00000
    166      -6.7047      1.00000
    167      -6.6981      1.00000
    168      -6.6819      1.00000
    169      -6.6762      1.00000
    170      -6.6759      1.00000
    171      -6.6729      1.00000
    172      -6.6727      1.00000
    173      -6.6511      1.00000
    174      -6.6510      1.00000
    175      -6.5797      1.00000
    176      -6.5796      1.00000
    177      -6.5740      1.00000
    178      -6.5739      1.00000
    179      -6.5681      1.00000
    180      -6.5672      1.00000
    181      -5.6929      1.00000
    182      -5.6926      1.00000
    183      -5.6908      1.00000
    184      -5.6906      1.00000
    185      -5.6192      1.00000
    186      -5.6164      1.00000
    187      -5.5733      1.00000
    188      -5.5697      1.00000
    189      -5.5691      1.00000
    190      -5.5674      1.00000
    191      -5.5316      1.00000
    192      -5.5315      1.00000
    193      -5.4838      1.00000
    194      -5.4837      1.00000
    195      -5.4829      1.00000
    196      -5.4806      1.00000
    197      -5.4801      1.00000
    198      -5.4797      1.00000
    199      -5.4797      1.00000
    200      -5.4782      1.00000
    201      -5.4519      1.00000
    202      -5.4518      1.00000
    203      -5.4471      1.00000
    204      -5.4469      1.00000
    205      -5.4393      1.00000
    206      -5.4386      1.00000
    207      -5.4364      1.00000
    208      -5.4363      1.00000
    209      -5.4363      1.00000
    210      -5.4358      1.00000
    211      -5.4351      1.00000
    212      -5.4309      1.00000
    213      -5.4307      1.00000
    214      -5.4169      1.00000
    215      -5.4149      1.00000
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    821      10.9160      0.00000
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    827      10.9524      0.00000
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    829      11.0478      0.00000
    830      11.0545      0.00000
    831      11.0559      0.00000
    832      11.0574      0.00000
    833      11.0577      0.00000
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    894      12.2755      0.00000
    895      12.2759      0.00000
    896      12.2949      0.00000
 Fermi energy:         1.2151097849

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4743      1.00000
      2     -19.3201      1.00000
      3     -19.3134      1.00000
      4     -19.3038      1.00000
      5     -19.2994      1.00000
      6     -19.2250      1.00000
      7     -19.2250      1.00000
      8     -19.1757      1.00000
      9     -19.1706      1.00000
     10     -19.1693      1.00000
     11     -19.1691      1.00000
     12     -19.1683      1.00000
     13     -19.1648      1.00000
     14     -19.1455      1.00000
     15     -19.1455      1.00000
     16     -19.1385      1.00000
     17     -19.1384      1.00000
     18     -19.1106      1.00000
     19     -19.1104      1.00000
     20     -19.0796      1.00000
     21     -19.0794      1.00000
     22     -19.0722      1.00000
     23     -19.0720      1.00000
     24     -19.0421      1.00000
     25     -19.0419      1.00000
     26     -19.0359      1.00000
     27     -19.0357      1.00000
     28     -19.0203      1.00000
     29     -19.0153      1.00000
     30     -19.0033      1.00000
     31     -18.9975      1.00000
     32     -18.9945      1.00000
     33     -18.9898      1.00000
     34     -18.9881      1.00000
     35     -18.9840      1.00000
     36     -18.9454      1.00000
     37     -18.2023      1.00000
     38     -18.1976      1.00000
     39     -18.1685      1.00000
     40     -18.1645      1.00000
     41     -18.1635      1.00000
     42     -18.1612      1.00000
     43     -18.0865      1.00000
     44     -18.0863      1.00000
     45     -18.0831      1.00000
     46     -18.0830      1.00000
     47     -18.0824      1.00000
     48     -18.0706      1.00000
     49     -18.0705      1.00000
     50     -18.0666      1.00000
     51     -18.0664      1.00000
     52     -18.0601      1.00000
     53     -18.0600      1.00000
     54     -18.0584      1.00000
     55     -18.0582      1.00000
     56     -18.0132      1.00000
     57     -18.0106      1.00000
     58     -17.9875      1.00000
     59     -17.9846      1.00000
     60     -17.9829      1.00000
     61     -17.9814      1.00000
     62     -17.9716      1.00000
     63     -17.9713      1.00000
     64     -17.9397      1.00000
     65     -17.9396      1.00000
     66     -17.9198      1.00000
     67     -17.9197      1.00000
     68     -17.8859      1.00000
     69     -17.8847      1.00000
     70     -17.8816      1.00000
     71     -17.8782      1.00000
     72     -17.8561      1.00000
     73     -17.8198      1.00000
     74     -17.8197      1.00000
     75     -17.7654      1.00000
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     78     -17.7647      1.00000
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     80     -17.7573      1.00000
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     83     -17.7522      1.00000
     84     -17.7448      1.00000
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     86     -17.7297      1.00000
     87     -17.7287      1.00000
     88     -17.7287      1.00000
     89     -17.7279      1.00000
     90     -17.7261      1.00000
     91     -17.7241      1.00000
     92     -17.7048      1.00000
     93     -17.7047      1.00000
     94     -17.7044      1.00000
     95     -17.7042      1.00000
     96     -17.6845      1.00000
     97     -17.6843      1.00000
     98     -17.6783      1.00000
     99     -17.6780      1.00000
    100     -17.6653      1.00000
    101     -17.6651      1.00000
    102     -17.6640      1.00000
    103     -17.6626      1.00000
    104     -17.6611      1.00000
    105     -17.6587      1.00000
    106     -17.6537      1.00000
    107     -17.6504      1.00000
    108     -17.6414      1.00000
    109     -17.6412      1.00000
    110     -17.6396      1.00000
    111     -17.6375      1.00000
    112     -17.6373      1.00000
    113     -17.6300      1.00000
    114     -17.6297      1.00000
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    116     -17.6280      1.00000
    117     -17.6093      1.00000
    118     -17.6091      1.00000
    119     -17.6045      1.00000
    120     -17.6030      1.00000
    121     -17.6028      1.00000
    122     -17.6025      1.00000
    123     -17.6017      1.00000
    124     -17.6017      1.00000
    125     -17.6010      1.00000
    126     -17.5986      1.00000
    127     -17.5983      1.00000
    128     -17.5962      1.00000
    129     -17.5954      1.00000
    130     -17.5954      1.00000
    131     -17.5951      1.00000
    132     -17.5939      1.00000
    133     -17.5905      1.00000
    134     -17.5809      1.00000
    135     -17.5807      1.00000
    136     -17.5556      1.00000
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    138     -17.5516      1.00000
    139     -17.5513      1.00000
    140     -17.5431      1.00000
    141     -17.5429      1.00000
    142     -17.5327      1.00000
    143     -17.5258      1.00000
    144     -17.4940      1.00000
    145      -6.3404      1.00000
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    147      -6.2965      1.00000
    148      -6.2324      1.00000
    149      -6.2284      1.00000
    150      -6.2096      1.00000
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    154      -6.1554      1.00000
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    173      -6.0177      1.00000
    174      -6.0151      1.00000
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    177      -5.9557      1.00000
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    180      -5.9488      1.00000
    181      -4.8758      1.00000
    182      -4.8157      1.00000
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    184      -4.7259      1.00000
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    186      -4.7048      1.00000
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    190      -4.6909      1.00000
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    192      -4.6899      1.00000
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    198      -4.6389      1.00000
    199      -4.6371      1.00000
    200      -4.6182      1.00000
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    202      -4.6021      1.00000
    203      -4.5968      1.00000
    204      -4.5633      1.00000
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    206      -4.5621      1.00000
    207      -4.5619      1.00000
    208      -4.5601      1.00000
    209      -4.5596      1.00000
    210      -4.5593      1.00000
    211      -4.5591      1.00000
    212      -4.5382      1.00000
    213      -4.5332      1.00000
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    215      -4.4990      1.00000
    216      -4.4967      1.00000
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    218      -4.4209      1.00000
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    220      -4.4195      1.00000
    221      -4.4145      1.00000
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    227      -4.3103      1.00000
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    256      -4.0551      1.00000
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    498      -0.8676      1.00000
    499      -0.8637      1.00000
    500      -0.8629      1.00000
    501      -0.8278      1.00000
    502      -0.8277      1.00000
    503      -0.8272      1.00000
    504      -0.8269      1.00000
    505      -0.7644      1.00000
    506      -0.7629      1.00000
    507      -0.7422      1.00000
    508      -0.7421      1.00000
    509      -0.7170      1.00000
    510      -0.7163      1.00000
    511      -0.7163      1.00000
    512      -0.6806      1.00000
    513      -0.6805      1.00000
    514      -0.6747      1.00000
    515      -0.6746      1.00000
    516      -0.6680      1.00000
    517      -0.6635      1.00000
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    519      -0.6128      1.00000
    520      -0.6020      1.00000
    521      -0.6019      1.00000
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    523      -0.6011      1.00000
    524      -0.5145      1.00000
    525      -0.5141      1.00000
    526      -0.5129      1.00000
    527      -0.5118      1.00000
    528      -0.4376      1.00000
    529      -0.4375      1.00000
    530      -0.4359      1.00000
    531      -0.4357      1.00000
    532      -0.3998      1.00000
    533      -0.3519      1.00000
    534      -0.3498      1.00000
    535      -0.3481      1.00000
    536      -0.3475      1.00000
    537      -0.3229      1.00000
    538      -0.3223      1.00000
    539      -0.3221      1.00000
    540      -0.3213      1.00000
    541      -0.3212      1.00000
    542      -0.3210      1.00000
    543      -0.3178      1.00000
    544      -0.3163      1.00000
    545      -0.2894      1.00000
    546      -0.2883      1.00000
    547      -0.2771      1.00000
    548      -0.2769      1.00000
    549      -0.1850      1.00000
    550      -0.1849      1.00000
    551      -0.1829      1.00000
    552      -0.1827      1.00000
    553      -0.1623      1.00000
    554      -0.1584      1.00000
    555      -0.1573      1.00000
    556      -0.1564      1.00000
    557      -0.1559      1.00000
    558      -0.1552      1.00000
    559      -0.1541      1.00000
    560      -0.0738      1.00000
    561      -0.0720      1.00000
    562      -0.0493      1.00000
    563      -0.0476      1.00000
    564      -0.0468      1.00000
    565      -0.0457      1.00000
    566      -0.0369      1.00000
    567      -0.0367      1.00000
    568      -0.0341      1.00000
    569      -0.0339      1.00000
    570      -0.0103      1.00000
    571      -0.0044      1.00000
    572      -0.0043      1.00000
    573       0.0197      1.00000
    574       0.0207      1.00000
    575       0.0885      1.00000
    576       0.0887      1.00000
    577       2.6439      0.00000
    578       2.6455      0.00000
    579       2.6460      0.00000
    580       2.6477      0.00000
    581       2.6613      0.00000
    582       2.6614      0.00000
    583       2.6648      0.00000
    584       2.6649      0.00000
    585       2.6713      0.00000
    586       2.6738      0.00000
    587       2.6788      0.00000
    588       2.6794      0.00000
    589       2.6812      0.00000
    590       2.6830      0.00000
    591       2.6854      0.00000
    592       2.6856      0.00000
    593       2.6877      0.00000
    594       2.6897      0.00000
    595       2.6936      0.00000
    596       2.6953      0.00000
    597       2.7136      0.00000
    598       2.7142      0.00000
    599       2.7143      0.00000
    600       2.7162      0.00000
    601       2.7163      0.00000
    602       2.7178      0.00000
    603       2.7181      0.00000
    604       2.7195      0.00000
    605       2.7197      0.00000
    606       2.7209      0.00000
    607       2.7211      0.00000
    608       2.7488      0.00000
    609       2.7489      0.00000
    610       2.7549      0.00000
    611       2.7599      0.00000
    612       2.7708      0.00000
    613       2.7836      0.00000
    614       2.7837      0.00000
    615       2.7923      0.00000
    616       2.7923      0.00000
    617       2.7932      0.00000
    618       2.7933      0.00000
    619       2.8783      0.00000
    620       2.8791      0.00000
    621       2.8793      0.00000
    622       2.8798      0.00000
    623       2.9126      0.00000
    624       2.9144      0.00000
    625       2.9377      0.00000
    626       2.9388      0.00000
    627       2.9393      0.00000
    628       2.9405      0.00000
    629       2.9468      0.00000
    630       2.9470      0.00000
    631       2.9536      0.00000
    632       3.0102      0.00000
    633       3.0104      0.00000
    634       3.0113      0.00000
    635       3.0127      0.00000
    636       3.0130      0.00000
    637       3.0132      0.00000
    638       3.0165      0.00000
    639       3.0166      0.00000
    640       3.0194      0.00000
    641       3.0196      0.00000
    642       3.0349      0.00000
    643       3.0350      0.00000
    644       3.0404      0.00000
    645       3.0438      0.00000
    646       3.1000      0.00000
    647       3.1440      0.00000
    648       3.1441      0.00000
    649       3.2304      0.00000
    650       3.2847      0.00000
    651       3.2872      0.00000
    652       3.3069      0.00000
    653       3.3093      0.00000
    654       3.3232      0.00000
    655       3.3235      0.00000
    656       3.3323      0.00000
    657       3.3324      0.00000
    658       3.3390      0.00000
    659       3.3391      0.00000
    660       3.3865      0.00000
    661       3.3866      0.00000
    662       3.3900      0.00000
    663       3.3900      0.00000
    664       3.3924      0.00000
    665       3.3925      0.00000
    666       3.3926      0.00000
    667       3.3927      0.00000
    668       3.3934      0.00000
    669       3.3935      0.00000
    670       3.4023      0.00000
    671       3.4276      0.00000
    672       3.4285      0.00000
    673       3.4322      0.00000
    674       3.4323      0.00000
    675       3.4345      0.00000
    676       3.4357      0.00000
    677       3.4606      0.00000
    678       3.4607      0.00000
    679       3.4617      0.00000
    680       3.4617      0.00000
    681       3.4731      0.00000
    682       3.4735      0.00000
    683       3.4745      0.00000
    684       3.4758      0.00000
    685       3.4764      0.00000
    686       3.4774      0.00000
    687       3.4777      0.00000
    688       3.4804      0.00000
    689       3.4806      0.00000
    690       3.4871      0.00000
    691       3.4872      0.00000
    692       3.4893      0.00000
    693       3.4895      0.00000
    694       3.5357      0.00000
    695       3.5452      0.00000
    696       3.5482      0.00000
    697       3.5662      0.00000
    698       3.5663      0.00000
    699       3.5682      0.00000
    700       3.5682      0.00000
    701       3.5793      0.00000
    702       3.5794      0.00000
    703       3.5954      0.00000
    704       3.5965      0.00000
    705       3.5975      0.00000
    706       3.5981      0.00000
    707       3.6024      0.00000
    708       3.6027      0.00000
    709       3.6233      0.00000
    710       3.6235      0.00000
    711       3.6241      0.00000
    712       3.6243      0.00000
    713       3.6350      0.00000
    714       3.6360      0.00000
    715       3.6900      0.00000
    716       3.6901      0.00000
    717       3.6932      0.00000
    718       3.6933      0.00000
    719       3.6954      0.00000
    720       3.6958      0.00000
    721       3.6959      0.00000
    722       3.6960      0.00000
    723       3.7051      0.00000
    724       3.7053      0.00000
    725       3.7438      0.00000
    726       3.7440      0.00000
    727       3.7472      0.00000
    728       3.7473      0.00000
    729       3.7519      0.00000
    730       3.7522      0.00000
    731       3.7615      0.00000
    732       3.7626      0.00000
    733       3.7627      0.00000
    734       3.7638      0.00000
    735       3.7837      0.00000
    736       3.7839      0.00000
    737       3.7853      0.00000
    738       3.7855      0.00000
    739       3.8112      0.00000
    740       3.8123      0.00000
    741       3.8134      0.00000
    742       3.8135      0.00000
    743       3.8140      0.00000
    744       3.8143      0.00000
    745       3.8248      0.00000
    746       3.8250      0.00000
    747       3.8271      0.00000
    748       3.8272      0.00000
    749       3.8546      0.00000
    750       3.8550      0.00000
    751       3.8981      0.00000
    752       3.9072      0.00000
    753       3.9081      0.00000
    754       3.9120      0.00000
    755       3.9122      0.00000
    756       3.9693      0.00000
    757       6.9863      0.00000
    758       8.0509      0.00000
    759       8.0521      0.00000
    760       8.1326      0.00000
    761       8.1371      0.00000
    762       8.7385      0.00000
    763       8.7386      0.00000
    764       8.9446      0.00000
    765       8.9480      0.00000
    766       8.9497      0.00000
    767       8.9528      0.00000
    768       9.2142      0.00000
    769       9.2142      0.00000
    770       9.3820      0.00000
    771       9.3822      0.00000
    772       9.3851      0.00000
    773       9.3854      0.00000
    774       9.5171      0.00000
    775       9.5171      0.00000
    776       9.7394      0.00000
    777       9.7396      0.00000
    778       9.7408      0.00000
    779       9.7410      0.00000
    780       9.9437      0.00000
    781       9.9439      0.00000
    782       9.9462      0.00000
    783       9.9465      0.00000
    784      10.0650      0.00000
    785      10.0698      0.00000
    786      10.0919      0.00000
    787      10.0971      0.00000
    788      10.2611      0.00000
    789      10.2631      0.00000
    790      10.2656      0.00000
    791      10.2687      0.00000
    792      10.5829      0.00000
    793      10.5854      0.00000
    794      10.5869      0.00000
    795      10.5898      0.00000
    796      10.9481      0.00000
    797      10.9501      0.00000
    798      10.9503      0.00000
    799      10.9526      0.00000
    800      10.9527      0.00000
    801      11.0228      0.00000
    802      11.0236      0.00000
    803      11.0439      0.00000
    804      11.0449      0.00000
    805      11.0469      0.00000
    806      11.0510      0.00000
    807      11.0844      0.00000
    808      11.0845      0.00000
    809      11.0917      0.00000
    810      11.0918      0.00000
    811      11.1128      0.00000
    812      11.1131      0.00000
    813      11.1150      0.00000
    814      11.1151      0.00000
    815      11.1192      0.00000
    816      11.1255      0.00000
    817      11.1653      0.00000
    818      11.1681      0.00000
    819      11.2631      0.00000
    820      11.2647      0.00000
    821      11.2668      0.00000
    822      11.2680      0.00000
    823      11.3352      0.00000
    824      11.3354      0.00000
    825      11.3396      0.00000
    826      11.3795      0.00000
    827      11.3797      0.00000
    828      11.3878      0.00000
    829      11.3880      0.00000
    830      11.4126      0.00000
    831      11.4130      0.00000
    832      11.4135      0.00000
    833      11.4143      0.00000
    834      11.4211      0.00000
    835      11.4211      0.00000
    836      11.5971      0.00000
    837      11.5972      0.00000
    838      11.6008      0.00000
    839      11.6072      0.00000
    840      11.6477      0.00000
    841      11.6478      0.00000
    842      11.6523      0.00000
    843      11.6524      0.00000
    844      11.6674      0.00000
    845      11.6675      0.00000
    846      11.6899      0.00000
    847      11.6930      0.00000
    848      11.6996      0.00000
    849      11.7027      0.00000
    850      11.7454      0.00000
    851      11.7455      0.00000
    852      11.7600      0.00000
    853      11.7619      0.00000
    854      11.7670      0.00000
    855      11.7719      0.00000
    856      11.7807      0.00000
    857      11.7934      0.00000
    858      11.7938      0.00000
    859      11.7968      0.00000
    860      11.7971      0.00000
    861      11.8453      0.00000
    862      11.8455      0.00000
    863      11.8562      0.00000
    864      11.8565      0.00000
    865      11.8896      0.00000
    866      11.8909      0.00000
    867      11.9213      0.00000
    868      11.9251      0.00000
    869      11.9258      0.00000
    870      11.9284      0.00000
    871      11.9607      0.00000
    872      12.0020      0.00000
    873      12.0044      0.00000
    874      12.0807      0.00000
    875      12.0857      0.00000
    876      12.2079      0.00000
    877      12.2101      0.00000
    878      12.2267      0.00000
    879      12.2269      0.00000
    880      12.2287      0.00000
    881      12.2323      0.00000
    882      12.2325      0.00000
    883      12.2605      0.00000
    884      12.2611      0.00000
    885      12.3093      0.00000
    886      12.3093      0.00000
    887      12.4470      0.00000
    888      12.5118      0.00000
    889      12.5119      0.00000
    890      12.5293      0.00000
    891      12.5504      0.00000
    892      12.5599      0.00000
    893      12.5614      0.00000
    894      12.5624      0.00000
    895      12.6164      0.00000
    896      12.6242      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.682  -0.062  -0.102  -0.048  -0.147 -11.073  -0.059  -0.098
 -0.062 -10.958   0.038  -0.125  -0.023  -0.059 -11.340   0.037
 -0.102   0.038 -10.510   0.037   0.135  -0.098   0.037 -10.906
 -0.048  -0.125   0.037 -10.716   0.049  -0.047  -0.121   0.036
 -0.147  -0.023   0.135   0.049 -10.664  -0.143  -0.022   0.131
-11.073  -0.059  -0.098  -0.047  -0.143 -11.426  -0.057  -0.095
 -0.059 -11.340   0.037  -0.121  -0.022  -0.057 -11.683   0.035
 -0.098   0.037 -10.906   0.036   0.131  -0.095   0.035 -11.264
 -0.047  -0.121   0.036 -11.106   0.048  -0.045  -0.117   0.035
 -0.143  -0.022   0.131   0.048 -11.055  -0.138  -0.022   0.126
 -0.002   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.007   0.014   0.009  -0.004   0.001   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.034   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.048   0.029  -0.029   0.008
  0.011   0.010   0.062  -0.011  -0.006   0.010   0.010   0.062
  0.044   0.011  -0.015  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.029   0.226   0.105   0.092  -8.190   0.028   0.218
  0.029  -7.545  -0.035   0.004   0.024   0.028  -8.046  -0.034
  0.226  -0.035  -7.879  -0.002  -0.230   0.218  -0.034  -8.370
  0.105   0.004  -0.002  -7.589  -0.118   0.102   0.005  -0.001
  0.092   0.024  -0.230  -0.118  -7.695   0.089   0.024  -0.222
 -8.190   0.028   0.218   0.102   0.089  -8.645   0.028   0.211
  0.028  -8.046  -0.034   0.005   0.024   0.028  -8.505  -0.033
  0.218  -0.034  -8.370  -0.001  -0.222   0.211  -0.033  -8.819
  0.102   0.005  -0.001  -8.089  -0.115   0.098   0.005  -0.001
  0.089   0.024  -0.222  -0.115  -8.191   0.086   0.023  -0.215
  0.058  -0.015   0.004   0.022  -0.060   0.058  -0.015   0.005
  0.113  -0.030   0.009   0.043  -0.118   0.113  -0.030   0.009
 -0.007   0.027  -0.007  -0.008  -0.035  -0.005   0.025  -0.006
 -0.008  -0.011  -0.041   0.033   0.002  -0.007  -0.010  -0.037
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.014   0.036  -0.010  -0.010  -0.048  -0.012   0.034  -0.009
 -0.010  -0.013  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.037  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.889  -0.215   2.088  -1.634   1.821  -9.250   0.274  -1.333   1.936  -1.220  -0.684   0.112  -0.678  -0.185  -0.983   0.104
 -0.215  10.776   0.332   0.004  -1.980   0.272  -8.472  -0.401   0.068   2.053   0.170  -0.035   0.775  -0.298  -0.036  -0.113
  2.088   0.332   9.109  -2.092  -2.375  -1.331  -0.401  -8.157   1.807   1.571   0.104  -0.067  -0.006  -1.284  -0.107   0.013
 -1.634   0.004  -2.092  10.143   0.545   1.937   0.066   1.805  -8.031  -0.807  -0.441   0.041   0.033   0.529   0.743  -0.006
  1.821  -1.980  -2.375   0.545  10.038  -1.220   2.051   1.576  -0.804  -8.464   0.679  -0.072  -1.059   0.220   0.229   0.167
 -9.250   0.272  -1.331   1.937  -1.220   8.873  -0.340   0.659  -2.242   0.716   0.733  -0.139   0.690   0.168   1.088  -0.102
  0.274  -8.472  -0.401   0.066   2.051  -0.340   7.487   0.478  -0.144  -2.143  -0.175   0.041  -0.811   0.320   0.048   0.127
 -1.333  -0.401  -8.157   1.805   1.576   0.659   0.478   8.388  -1.604  -0.846  -0.120   0.065   0.036   1.405   0.014  -0.015
  1.936   0.068   1.807  -8.031  -0.804  -2.242  -0.144  -1.604   7.215   1.077   0.480  -0.065  -0.020  -0.563  -0.802   0.003
 -1.220   2.053   1.571  -0.807  -8.464   0.716  -2.143  -0.846   1.077   8.132  -0.777   0.107   1.125  -0.193  -0.317  -0.187
 -0.684   0.170   0.104  -0.441   0.679   0.733  -0.175  -0.120   0.480  -0.777   3.285  -0.613   0.079   0.038  -0.071  -0.017
  0.112  -0.035  -0.067   0.041  -0.072  -0.139   0.041   0.065  -0.065   0.107  -0.613   0.143  -0.018  -0.004   0.012   0.003
 -0.678   0.775  -0.006   0.033  -1.059   0.690  -0.811   0.036  -0.020   1.125   0.079  -0.018   0.619  -0.022   0.074  -0.103
 -0.185  -0.298  -1.284   0.529   0.220   0.168   0.320   1.405  -0.563  -0.193   0.038  -0.004  -0.022   0.507   0.060   0.003
 -0.983  -0.036  -0.107   0.743   0.229   1.088   0.048   0.014  -0.802  -0.317  -0.071   0.012   0.074   0.060   0.439  -0.012
  0.104  -0.113   0.013  -0.006   0.167  -0.102   0.127  -0.015   0.003  -0.187  -0.017   0.003  -0.103   0.003  -0.012   0.020
  0.006   0.042   0.207  -0.057  -0.017  -0.007  -0.050  -0.242   0.074   0.017  -0.006   0.001   0.003  -0.086  -0.009  -0.001
  0.163  -0.005  -0.023  -0.118  -0.041  -0.191   0.001   0.026   0.137   0.063   0.018  -0.003  -0.012  -0.009  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.605   0.020   2.743  -0.302   2.465  -5.031   0.011  -2.114   0.329  -1.961   0.013  -0.038  -0.310  -0.185  -0.196   0.036
  0.020   9.186   0.037   0.157  -0.929   0.007  -6.217  -0.053  -0.109   0.798  -0.006   0.002   0.275  -0.107  -0.062  -0.014
  2.743   0.037   5.176  -1.917  -2.930  -2.119  -0.060  -3.161   1.586   2.248  -0.074  -0.025   0.022  -0.331  -0.210   0.006
 -0.302   0.157  -1.917   8.271  -0.072   0.334  -0.111   1.580  -5.501  -0.031  -0.075  -0.036   0.013   0.277   0.209  -0.007
  2.465  -0.929  -2.930  -0.072   7.094  -1.967   0.794   2.252  -0.026  -4.617   0.054   0.066  -0.350   0.176  -0.044   0.024
 -5.031   0.007  -2.119   0.334  -1.967   3.194  -0.020   1.664  -0.281   1.553  -0.025   0.031   0.222   0.140   0.119  -0.025
  0.011  -6.217  -0.060  -0.111   0.794  -0.020   4.103   0.051   0.075  -0.645   0.008  -0.001  -0.194   0.074   0.042   0.010
 -2.114  -0.053  -3.161   1.580   2.252   1.664   0.051   1.732  -1.269  -1.768   0.057   0.015  -0.023   0.214   0.180  -0.005
  0.329  -0.109   1.586  -5.501  -0.026  -0.281   0.075  -1.269   3.568   0.038   0.039   0.025  -0.013  -0.199  -0.142   0.005
 -1.961   0.798   2.248  -0.031  -4.617   1.553  -0.645  -1.768   0.038   2.869  -0.013  -0.049   0.242  -0.136   0.050  -0.018
  0.013  -0.006  -0.074  -0.075   0.054  -0.025   0.008   0.057   0.039  -0.013  -0.102   0.060  -0.008   0.001  -0.001   0.001
 -0.038   0.002  -0.025  -0.036   0.066   0.031  -0.001   0.015   0.025  -0.049   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.310   0.275   0.022   0.013  -0.350   0.222  -0.194  -0.023  -0.013   0.242  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.107  -0.331   0.277   0.176   0.140   0.074   0.214  -0.199  -0.136   0.001   0.002  -0.004   0.039   0.021  -0.001
 -0.196  -0.062  -0.210   0.209  -0.044   0.119   0.042   0.180  -0.142   0.050  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.024  -0.025   0.010  -0.005   0.005  -0.018   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.001   0.008  -0.000  -0.009  -0.006   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.021   0.002   0.001   0.000   0.004  -0.016   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.789   6.015   7.305
    2        0.502   0.792   6.017   7.311
    3        0.501   0.788   6.015   7.304
    4        0.502   0.791   6.017   7.311
    5        0.501   0.788   6.014   7.304
    6        0.502   0.790   6.016   7.308
    7        0.502   0.791   6.018   7.311
    8        0.502   0.792   6.018   7.312
    9        0.502   0.791   6.017   7.309
   10        0.502   0.792   6.018   7.312
   11        0.502   0.792   6.018   7.312
   12        0.502   0.791   6.017   7.309
   13        0.502   0.791   6.017   7.310
   14        0.501   0.788   6.014   7.304
   15        0.502   0.791   6.016   7.309
   16        0.501   0.789   6.015   7.304
   17        0.502   0.792   6.018   7.311
   18        0.501   0.788   6.015   7.304
   19        0.501   0.789   6.015   7.305
   20        0.502   0.792   6.018   7.311
   21        0.501   0.788   6.015   7.304
   22        0.502   0.791   6.017   7.310
   23        0.501   0.788   6.014   7.304
   24        0.502   0.790   6.016   7.308
   25        0.502   0.791   6.018   7.311
   26        0.502   0.792   6.018   7.312
   27        0.502   0.791   6.017   7.309
   28        0.502   0.792   6.018   7.312
   29        0.502   0.792   6.018   7.312
   30        0.502   0.791   6.017   7.309
   31        0.502   0.791   6.017   7.310
   32        0.501   0.788   6.014   7.304
   33        0.502   0.791   6.016   7.308
   34        0.501   0.789   6.015   7.304
   35        0.502   0.792   6.018   7.311
   36        0.501   0.788   6.015   7.304
   37        1.599   3.544   0.000   5.142
   38        1.600   3.540   0.000   5.140
   39        1.599   3.545   0.000   5.144
   40        1.600   3.540   0.000   5.139
   41        1.598   3.561   0.000   5.159
   42        1.598   3.560   0.000   5.158
   43        1.598   3.560   0.000   5.157
   44        1.598   3.562   0.000   5.159
   45        1.599   3.544   0.000   5.142
   46        1.600   3.539   0.000   5.139
   47        1.599   3.544   0.000   5.143
   48        1.600   3.540   0.000   5.139
   49        1.598   3.560   0.000   5.158
   50        1.598   3.559   0.000   5.157
   51        1.598   3.560   0.000   5.158
   52        1.597   3.561   0.000   5.158
   53        1.599   3.543   0.000   5.142
   54        1.600   3.540   0.000   5.140
   55        1.599   3.546   0.000   5.144
   56        1.600   3.539   0.000   5.139
   57        1.598   3.559   0.000   5.157
   58        1.598   3.559   0.000   5.157
   59        1.598   3.560   0.000   5.158
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.541   0.000   5.140
   63        1.599   3.545   0.000   5.144
   64        1.600   3.540   0.000   5.140
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.598   3.561   0.000   5.158
   68        1.598   3.562   0.000   5.159
   69        1.599   3.545   0.000   5.144
   70        1.600   3.540   0.000   5.140
   71        1.599   3.544   0.000   5.143
   72        1.600   3.541   0.000   5.140
   73        1.598   3.560   0.000   5.158
   74        1.598   3.559   0.000   5.157
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.600   3.540   0.000   5.140
   79        1.599   3.544   0.000   5.143
   80        1.600   3.540   0.000   5.140
   81        1.598   3.559   0.000   5.157
   82        1.598   3.560   0.000   5.158
   83        1.598   3.562   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.546   0.000   5.144
   86        1.600   3.540   0.000   5.139
   87        1.599   3.544   0.000   5.142
   88        1.600   3.540   0.000   5.140
   89        1.598   3.559   0.000   5.157
   90        1.598   3.560   0.000   5.158
   91        1.597   3.561   0.000   5.158
   92        1.598   3.560   0.000   5.158
   93        1.599   3.545   0.000   5.144
   94        1.600   3.539   0.000   5.139
   95        1.599   3.543   0.000   5.142
   96        1.600   3.540   0.000   5.140
   97        1.598   3.560   0.000   5.158
   98        1.598   3.559   0.000   5.157
   99        1.598   3.562   0.000   5.160
  100        1.598   3.560   0.000   5.157
  101        1.599   3.545   0.000   5.143
  102        1.600   3.540   0.000   5.139
  103        1.599   3.544   0.000   5.142
  104        1.600   3.539   0.000   5.139
  105        1.598   3.559   0.000   5.157
  106        1.598   3.561   0.000   5.159
  107        1.598   3.562   0.000   5.159
  108        1.598   3.560   0.000   5.158
  109        1.599   3.544   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.545   0.000   5.144
  112        1.600   3.540   0.000   5.139
  113        1.598   3.561   0.000   5.159
  114        1.598   3.560   0.000   5.158
  115        1.598   3.560   0.000   5.157
  116        1.598   3.562   0.000   5.159
  117        1.599   3.544   0.000   5.142
  118        1.600   3.539   0.000   5.139
  119        1.599   3.544   0.000   5.143
  120        1.600   3.540   0.000   5.139
  121        1.598   3.560   0.000   5.158
  122        1.598   3.559   0.000   5.157
  123        1.598   3.560   0.000   5.158
  124        1.597   3.561   0.000   5.158
  125        1.599   3.543   0.000   5.142
  126        1.600   3.540   0.000   5.140
  127        1.599   3.546   0.000   5.144
  128        1.600   3.539   0.000   5.139
  129        1.598   3.559   0.000   5.157
  130        1.598   3.559   0.000   5.157
  131        1.598   3.560   0.000   5.158
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.541   0.000   5.140
  135        1.599   3.545   0.000   5.144
  136        1.600   3.540   0.000   5.140
  137        1.598   3.560   0.000   5.158
  138        1.598   3.560   0.000   5.158
  139        1.598   3.561   0.000   5.158
  140        1.598   3.562   0.000   5.159
  141        1.599   3.545   0.000   5.144
  142        1.600   3.540   0.000   5.140
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.140
  145        1.598   3.560   0.000   5.158
  146        1.598   3.559   0.000   5.157
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.600   3.540   0.000   5.140
  151        1.599   3.544   0.000   5.143
  152        1.600   3.540   0.000   5.140
  153        1.598   3.559   0.000   5.157
  154        1.598   3.560   0.000   5.158
  155        1.598   3.562   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.546   0.000   5.144
  158        1.600   3.540   0.000   5.139
  159        1.599   3.544   0.000   5.142
  160        1.600   3.540   0.000   5.140
  161        1.598   3.560   0.000   5.157
  162        1.598   3.560   0.000   5.158
  163        1.597   3.561   0.000   5.158
  164        1.598   3.560   0.000   5.158
  165        1.599   3.545   0.000   5.144
  166        1.600   3.539   0.000   5.139
  167        1.599   3.543   0.000   5.142
  168        1.600   3.540   0.000   5.140
  169        1.598   3.560   0.000   5.158
  170        1.598   3.559   0.000   5.157
  171        1.598   3.562   0.000   5.160
  172        1.598   3.560   0.000   5.157
  173        1.599   3.545   0.000   5.143
  174        1.600   3.540   0.000   5.139
  175        1.599   3.544   0.000   5.142
  176        1.600   3.539   0.000   5.139
  177        1.598   3.559   0.000   5.157
  178        1.598   3.561   0.000   5.159
  179        1.598   3.562   0.000   5.159
  180        1.598   3.560   0.000   5.158
  181        0.659   1.020   0.000   1.679
  182        0.659   1.022   0.000   1.681
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.019   0.000   1.678
  186        0.659   1.022   0.000   1.682
  187        0.659   1.021   0.000   1.680
  188        0.659   1.022   0.000   1.681
  189        0.659   1.021   0.000   1.681
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.021   0.000   1.680
  193        0.659   1.022   0.000   1.682
  194        0.659   1.020   0.000   1.679
  195        0.659   1.022   0.000   1.681
  196        0.659   1.019   0.000   1.678
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.022   0.000   1.681
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.019   0.000   1.678
  204        0.659   1.022   0.000   1.682
  205        0.659   1.021   0.000   1.680
  206        0.659   1.022   0.000   1.681
  207        0.659   1.021   0.000   1.681
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.021   0.000   1.680
  211        0.659   1.022   0.000   1.682
  212        0.659   1.020   0.000   1.679
  213        0.659   1.022   0.000   1.681
  214        0.659   1.019   0.000   1.678
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.967 576.570 216.5871065.125



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.224   3.313
    2        0.020   0.069   3.223   3.312
    3        0.020   0.069   3.226   3.315
    4        0.020   0.069   3.222   3.312
    5        0.020   0.069   3.226   3.314
    6        0.020   0.069   3.225   3.314
    7        0.020   0.069   3.222   3.311
    8        0.020   0.069   3.222   3.311
    9        0.020   0.069   3.223   3.312
   10        0.020   0.069   3.222   3.311
   11        0.020   0.069   3.222   3.311
   12        0.020   0.069   3.223   3.312
   13        0.020   0.069   3.223   3.312
   14        0.020   0.069   3.226   3.315
   15        0.020   0.069   3.225   3.314
   16        0.020   0.069   3.225   3.314
   17        0.020   0.069   3.223   3.312
   18        0.020   0.069   3.225   3.314
   19        0.020   0.069   3.224   3.313
   20        0.020   0.069   3.223   3.312
   21        0.020   0.069   3.226   3.315
   22        0.020   0.069   3.222   3.312
   23        0.020   0.069   3.225   3.314
   24        0.020   0.069   3.225   3.314
   25        0.020   0.069   3.222   3.311
   26        0.020   0.069   3.222   3.311
   27        0.020   0.069   3.223   3.312
   28        0.020   0.069   3.222   3.311
   29        0.020   0.069   3.222   3.311
   30        0.020   0.069   3.223   3.312
   31        0.020   0.069   3.223   3.312
   32        0.020   0.069   3.225   3.314
   33        0.020   0.069   3.225   3.314
   34        0.020   0.069   3.225   3.314
   35        0.020   0.069   3.223   3.312
   36        0.020   0.069   3.225   3.314
   37        0.006   0.134   0.000   0.140
   38        0.006   0.116   0.000   0.122
   39        0.006   0.134   0.000   0.140
   40        0.006   0.116   0.000   0.122
   41        0.008   0.042   0.000   0.050
   42        0.008   0.043   0.000   0.052
   43        0.012   0.130   0.000   0.142
   44        0.012   0.131   0.000   0.143
   45        0.006   0.134   0.000   0.140
   46        0.006   0.116   0.000   0.122
   47        0.006   0.134   0.000   0.140
   48        0.006   0.116   0.000   0.122
   49        0.008   0.042   0.000   0.050
   50        0.008   0.043   0.000   0.051
   51        0.012   0.131   0.000   0.142
   52        0.012   0.131   0.000   0.143
   53        0.006   0.134   0.000   0.140
   54        0.006   0.116   0.000   0.122
   55        0.006   0.134   0.000   0.140
   56        0.006   0.116   0.000   0.122
   57        0.008   0.042   0.000   0.050
   58        0.008   0.043   0.000   0.051
   59        0.012   0.131   0.000   0.142
   60        0.012   0.131   0.000   0.143
   61        0.006   0.134   0.000   0.141
   62        0.006   0.117   0.000   0.123
   63        0.006   0.134   0.000   0.141
   64        0.006   0.118   0.000   0.124
   65        0.009   0.043   0.000   0.051
   66        0.009   0.043   0.000   0.051
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.134   0.000   0.141
   70        0.006   0.117   0.000   0.123
   71        0.006   0.134   0.000   0.141
   72        0.006   0.117   0.000   0.123
   73        0.009   0.043   0.000   0.051
   74        0.009   0.042   0.000   0.051
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.134   0.000   0.141
   78        0.006   0.118   0.000   0.124
   79        0.006   0.134   0.000   0.141
   80        0.006   0.117   0.000   0.123
   81        0.009   0.042   0.000   0.051
   82        0.009   0.043   0.000   0.051
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.134   0.000   0.140
   86        0.006   0.116   0.000   0.122
   87        0.006   0.134   0.000   0.140
   88        0.006   0.116   0.000   0.122
   89        0.009   0.043   0.000   0.051
   90        0.008   0.042   0.000   0.050
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.142
   93        0.006   0.134   0.000   0.140
   94        0.006   0.116   0.000   0.122
   95        0.006   0.134   0.000   0.140
   96        0.006   0.116   0.000   0.122
   97        0.008   0.043   0.000   0.052
   98        0.008   0.042   0.000   0.050
   99        0.012   0.131   0.000   0.143
  100        0.012   0.130   0.000   0.142
  101        0.006   0.134   0.000   0.140
  102        0.006   0.116   0.000   0.122
  103        0.006   0.134   0.000   0.140
  104        0.006   0.116   0.000   0.122
  105        0.008   0.043   0.000   0.051
  106        0.008   0.042   0.000   0.050
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.142
  109        0.006   0.134   0.000   0.140
  110        0.006   0.116   0.000   0.122
  111        0.006   0.134   0.000   0.140
  112        0.006   0.116   0.000   0.122
  113        0.008   0.042   0.000   0.050
  114        0.008   0.043   0.000   0.052
  115        0.012   0.130   0.000   0.142
  116        0.012   0.131   0.000   0.143
  117        0.006   0.134   0.000   0.140
  118        0.006   0.116   0.000   0.122
  119        0.006   0.134   0.000   0.140
  120        0.006   0.116   0.000   0.122
  121        0.008   0.042   0.000   0.051
  122        0.008   0.043   0.000   0.051
  123        0.012   0.131   0.000   0.142
  124        0.012   0.131   0.000   0.143
  125        0.006   0.134   0.000   0.140
  126        0.006   0.116   0.000   0.122
  127        0.006   0.134   0.000   0.140
  128        0.006   0.116   0.000   0.122
  129        0.008   0.042   0.000   0.050
  130        0.008   0.043   0.000   0.051
  131        0.012   0.131   0.000   0.142
  132        0.012   0.131   0.000   0.143
  133        0.006   0.134   0.000   0.141
  134        0.006   0.117   0.000   0.123
  135        0.006   0.134   0.000   0.141
  136        0.006   0.118   0.000   0.124
  137        0.009   0.043   0.000   0.051
  138        0.009   0.043   0.000   0.051
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.134   0.000   0.141
  142        0.006   0.117   0.000   0.123
  143        0.006   0.134   0.000   0.141
  144        0.006   0.117   0.000   0.123
  145        0.009   0.043   0.000   0.051
  146        0.009   0.042   0.000   0.051
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.134   0.000   0.141
  150        0.006   0.118   0.000   0.124
  151        0.006   0.134   0.000   0.141
  152        0.006   0.117   0.000   0.123
  153        0.009   0.042   0.000   0.051
  154        0.009   0.043   0.000   0.051
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.134   0.000   0.140
  158        0.006   0.116   0.000   0.122
  159        0.006   0.134   0.000   0.140
  160        0.006   0.116   0.000   0.122
  161        0.009   0.043   0.000   0.051
  162        0.008   0.042   0.000   0.050
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.142
  165        0.006   0.134   0.000   0.140
  166        0.006   0.116   0.000   0.122
  167        0.006   0.134   0.000   0.140
  168        0.006   0.116   0.000   0.122
  169        0.008   0.043   0.000   0.052
  170        0.008   0.042   0.000   0.050
  171        0.012   0.131   0.000   0.143
  172        0.012   0.130   0.000   0.142
  173        0.006   0.134   0.000   0.140
  174        0.006   0.116   0.000   0.122
  175        0.006   0.134   0.000   0.140
  176        0.006   0.116   0.000   0.122
  177        0.008   0.043   0.000   0.051
  178        0.008   0.042   0.000   0.050
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.142
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.285  18.615 116.052 136.952

    CHARGE:  cpu time      0.1221: real time      0.1221
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0301: real time      1.0307
    STRESS:  cpu time      7.3426: real time      7.3475
    FORCOR:  cpu time      1.1224: real time      1.1231
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.52580  3259.52580  3259.52580
  Ewald  -23237.42579-17307.36837-19535.61406    -0.49302     0.09578  1274.22065
  Hartree  8165.19440 10852.15438 10088.37766    -0.28354     0.07296   607.06872
  E(xc)   -6626.84432 -6634.21094 -6630.33351     0.00095     0.00066     3.08664
  Local   -3935.52692-12427.49583 -9496.45504     0.76632    -0.17591 -1926.89236
  n-local -2850.60453 -2774.80091 -2811.42792    -0.00706     0.00274    -0.70332
  augment  2453.54092  2407.45828  2427.19034     0.00080     0.00199    -2.49105
  Kinetic 22770.51946 22626.12449 22699.68925     0.00962     0.00733    45.72404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.62099     1.38689     0.95252    -0.00593     0.00556     0.01332
  in kB      -0.96798     0.82818     0.56880    -0.00354     0.00332     0.00796
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2683.03
      direct lattice vectors                 reciprocal lattice vectors
    11.407857329 -0.000000377  0.429597564     0.087772615 -0.000000003 -0.003020197
    -0.000001534 16.092175670 -0.000059748    -0.000000007  0.062142001  0.000000227
     0.503553767 -0.000053507 14.634220882    -0.002576625  0.000000254  0.068421645

  length of vectors
    11.415943365 16.092175670 14.642881793     0.087824561  0.062142001  0.068470143


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E+02 0.188E+02 0.178E+02   0.302E+02 -.182E+02 -.174E+02   0.217E+01 -.578E+00 -.469E+00   0.853E-03 -.149E-02 -.248E-02
   -.325E+02 -.184E+02 0.181E+02   0.304E+02 0.178E+02 -.176E+02   0.218E+01 0.570E+00 -.466E+00   -.259E-02 -.587E-02 -.113E-02
   -.325E+02 0.189E+02 0.175E+02   0.305E+02 -.183E+02 -.171E+02   0.217E+01 -.577E+00 -.457E+00   0.216E-02 -.215E-02 0.785E-03
   -.328E+02 -.178E+02 0.186E+02   0.308E+02 0.173E+02 -.181E+02   0.219E+01 0.569E+00 -.471E+00   -.168E-02 -.414E-02 0.193E-03
   -.319E+02 0.189E+02 0.177E+02   0.298E+02 -.184E+02 -.173E+02   0.216E+01 -.571E+00 -.465E+00   -.111E-03 0.541E-03 0.141E-02
   -.328E+02 -.181E+02 0.178E+02   0.308E+02 0.175E+02 -.174E+02   0.218E+01 0.567E+00 -.453E+00   0.223E-02 -.282E-02 -.418E-03
   -.317E+02 0.182E+02 0.185E+02   0.297E+02 -.176E+02 -.180E+02   0.217E+01 -.591E+00 -.497E+00   0.195E-03 0.197E-02 0.839E-03
   -.317E+02 -.183E+02 0.180E+02   0.297E+02 0.177E+02 -.175E+02   0.216E+01 0.591E+00 -.483E+00   0.212E-02 -.809E-03 -.298E-03
   -.319E+02 0.182E+02 0.181E+02   0.299E+02 -.177E+02 -.176E+02   0.217E+01 -.595E+00 -.486E+00   0.356E-03 0.538E-02 -.251E-02
   -.318E+02 -.183E+02 0.185E+02   0.298E+02 0.177E+02 -.180E+02   0.217E+01 0.592E+00 -.497E+00   -.262E-03 -.212E-02 0.805E-03
   -.317E+02 0.182E+02 0.180E+02   0.297E+02 -.176E+02 -.176E+02   0.216E+01 -.591E+00 -.484E+00   0.207E-02 0.106E-02 -.137E-03
   -.319E+02 -.183E+02 0.180E+02   0.299E+02 0.177E+02 -.176E+02   0.216E+01 0.594E+00 -.485E+00   0.386E-03 -.560E-02 -.239E-02
   -.328E+02 0.179E+02 0.185E+02   0.308E+02 -.173E+02 -.181E+02   0.219E+01 -.569E+00 -.469E+00   -.123E-02 0.380E-02 0.461E-03
   -.319E+02 -.189E+02 0.178E+02   0.298E+02 0.184E+02 -.173E+02   0.216E+01 0.573E+00 -.465E+00   0.133E-03 -.710E-03 0.125E-02
   -.329E+02 0.181E+02 0.178E+02   0.308E+02 -.176E+02 -.174E+02   0.218E+01 -.564E+00 -.452E+00   0.195E-02 0.296E-02 -.433E-03
   -.323E+02 -.188E+02 0.178E+02   0.302E+02 0.182E+02 -.174E+02   0.217E+01 0.577E+00 -.468E+00   0.859E-03 0.179E-02 -.192E-02
   -.325E+02 0.185E+02 0.180E+02   0.304E+02 -.179E+02 -.176E+02   0.218E+01 -.570E+00 -.466E+00   -.267E-02 0.579E-02 -.146E-02
   -.325E+02 -.189E+02 0.175E+02   0.305E+02 0.184E+02 -.171E+02   0.217E+01 0.578E+00 -.458E+00   0.204E-02 0.208E-02 0.857E-03
   -.322E+02 0.188E+02 0.178E+02   0.302E+02 -.182E+02 -.174E+02   0.217E+01 -.578E+00 -.469E+00   0.104E-02 -.163E-02 -.262E-02
   -.325E+02 -.184E+02 0.181E+02   0.304E+02 0.179E+02 -.176E+02   0.218E+01 0.570E+00 -.466E+00   -.247E-02 -.587E-02 -.134E-02
   -.325E+02 0.189E+02 0.175E+02   0.305E+02 -.183E+02 -.171E+02   0.217E+01 -.577E+00 -.457E+00   0.196E-02 -.220E-02 0.106E-02
   -.328E+02 -.178E+02 0.186E+02   0.308E+02 0.173E+02 -.181E+02   0.219E+01 0.570E+00 -.471E+00   -.127E-02 -.411E-02 0.189E-03
   -.319E+02 0.189E+02 0.177E+02   0.298E+02 -.183E+02 -.173E+02   0.216E+01 -.571E+00 -.465E+00   -.150E-03 0.633E-03 0.160E-02
   -.328E+02 -.181E+02 0.178E+02   0.308E+02 0.175E+02 -.174E+02   0.218E+01 0.567E+00 -.452E+00   0.238E-02 -.277E-02 -.436E-03
   -.317E+02 0.182E+02 0.185E+02   0.297E+02 -.176E+02 -.180E+02   0.217E+01 -.591E+00 -.497E+00   0.374E-03 0.174E-02 0.794E-03
   -.317E+02 -.183E+02 0.180E+02   0.296E+02 0.177E+02 -.175E+02   0.216E+01 0.591E+00 -.483E+00   0.261E-02 -.833E-03 -.515E-03
   -.319E+02 0.183E+02 0.181E+02   0.299E+02 -.177E+02 -.176E+02   0.217E+01 -.595E+00 -.486E+00   0.502E-03 0.540E-02 -.254E-02
   -.318E+02 -.183E+02 0.185E+02   0.298E+02 0.177E+02 -.180E+02   0.217E+01 0.592E+00 -.497E+00   0.258E-03 -.199E-02 0.782E-03
   -.317E+02 0.182E+02 0.180E+02   0.297E+02 -.177E+02 -.176E+02   0.216E+01 -.591E+00 -.484E+00   0.257E-02 0.797E-03 -.116E-03
   -.319E+02 -.183E+02 0.180E+02   0.299E+02 0.177E+02 -.176E+02   0.216E+01 0.594E+00 -.486E+00   0.739E-03 -.545E-02 -.264E-02
   -.328E+02 0.179E+02 0.185E+02   0.308E+02 -.174E+02 -.181E+02   0.219E+01 -.569E+00 -.469E+00   -.120E-02 0.388E-02 0.359E-03
   -.319E+02 -.189E+02 0.178E+02   0.298E+02 0.184E+02 -.173E+02   0.216E+01 0.572E+00 -.464E+00   -.189E-03 -.627E-03 0.154E-02
   -.329E+02 0.181E+02 0.178E+02   0.308E+02 -.176E+02 -.174E+02   0.218E+01 -.564E+00 -.452E+00   0.220E-02 0.282E-02 -.321E-03
   -.322E+02 -.188E+02 0.178E+02   0.302E+02 0.182E+02 -.174E+02   0.217E+01 0.577E+00 -.468E+00   0.105E-02 0.191E-02 -.225E-02
   -.325E+02 0.185E+02 0.180E+02   0.304E+02 -.179E+02 -.176E+02   0.218E+01 -.570E+00 -.466E+00   -.234E-02 0.567E-02 -.125E-02
   -.325E+02 -.189E+02 0.175E+02   0.305E+02 0.184E+02 -.171E+02   0.217E+01 0.578E+00 -.458E+00   0.223E-02 0.220E-02 0.449E-03
   -.795E+02 0.211E+02 -.976E+02   0.105E+03 -.323E+02 0.107E+03   -.256E+02 0.112E+02 -.909E+01   0.393E-03 0.145E-03 0.756E-03
   0.889E+02 0.100E+03 0.633E+02   -.116E+03 -.105E+03 -.784E+02   0.266E+02 0.457E+01 0.151E+02   0.235E-02 -.504E-02 0.231E-03
   -.797E+02 -.197E+02 -.975E+02   0.105E+03 0.308E+02 0.106E+03   -.255E+02 -.111E+02 -.904E+01   -.385E-02 -.399E-02 -.336E-02
   0.877E+02 -.985E+02 0.630E+02   -.114E+03 0.103E+03 -.783E+02   0.264E+02 -.457E+01 0.153E+02   -.300E-02 0.941E-02 -.229E-02
   -.102E+03 0.508E+01 0.595E+02   0.115E+03 0.112E+02 -.749E+02   -.129E+02 -.163E+02 0.154E+02   0.104E-01 -.134E-01 -.414E-02
   -.102E+03 -.344E+01 0.601E+02   0.115E+03 -.129E+02 -.756E+02   -.128E+02 0.163E+02 0.155E+02   0.577E-02 0.330E-02 -.367E-02
   0.115E+03 -.571E+02 -.372E+02   -.128E+03 0.607E+02 0.611E+02   0.132E+02 -.365E+01 -.240E+02   -.655E-02 0.163E-02 -.252E-02
   0.115E+03 0.588E+02 -.378E+02   -.128E+03 -.625E+02 0.618E+02   0.132E+02 0.371E+01 -.240E+02   -.136E-01 -.428E-02 -.616E-02
   -.793E+02 0.215E+02 -.973E+02   0.105E+03 -.328E+02 0.106E+03   -.255E+02 0.113E+02 -.911E+01   -.117E-02 0.145E-03 0.412E-02
   0.883E+02 0.100E+03 0.632E+02   -.115E+03 -.105E+03 -.784E+02   0.266E+02 0.455E+01 0.152E+02   0.141E-02 -.811E-02 0.230E-02
   -.792E+02 -.197E+02 -.981E+02   0.105E+03 0.308E+02 0.107E+03   -.255E+02 -.111E+02 -.905E+01   -.474E-02 -.662E-02 0.135E-01
   0.878E+02 -.986E+02 0.631E+02   -.114E+03 0.103E+03 -.784E+02   0.265E+02 -.460E+01 0.152E+02   -.174E-02 0.179E-02 0.190E-02
   -.102E+03 0.503E+01 0.599E+02   0.115E+03 0.112E+02 -.753E+02   -.128E+02 -.163E+02 0.154E+02   0.646E-02 -.951E-02 -.313E-02
   -.102E+03 -.336E+01 0.599E+02   0.115E+03 -.130E+02 -.753E+02   -.128E+02 0.164E+02 0.155E+02   0.381E-02 0.270E-02 -.201E-02
   0.115E+03 -.571E+02 -.374E+02   -.128E+03 0.608E+02 0.613E+02   0.133E+02 -.362E+01 -.239E+02   -.668E-02 0.270E-02 0.241E-02
   0.115E+03 0.587E+02 -.371E+02   -.128E+03 -.623E+02 0.610E+02   0.132E+02 0.362E+01 -.239E+02   -.829E-02 -.314E-02 -.157E-02
   -.791E+02 0.213E+02 -.978E+02   0.105E+03 -.325E+02 0.107E+03   -.256E+02 0.112E+02 -.909E+01   -.603E-02 0.274E-02 0.370E-02
   0.889E+02 0.999E+02 0.631E+02   -.116E+03 -.104E+03 -.783E+02   0.266E+02 0.455E+01 0.152E+02   -.491E-03 -.458E-02 0.925E-03
   -.798E+02 -.197E+02 -.980E+02   0.105E+03 0.308E+02 0.107E+03   -.255E+02 -.111E+02 -.903E+01   -.175E-02 -.339E-02 0.567E-02
   0.873E+02 -.981E+02 0.630E+02   -.114E+03 0.103E+03 -.783E+02   0.265E+02 -.458E+01 0.153E+02   0.219E-02 -.682E-03 0.204E-02
   -.102E+03 0.487E+01 0.592E+02   0.115E+03 0.114E+02 -.746E+02   -.129E+02 -.163E+02 0.153E+02   -.941E-03 -.239E-02 0.168E-04
   -.102E+03 -.349E+01 0.598E+02   0.114E+03 -.129E+02 -.752E+02   -.128E+02 0.164E+02 0.154E+02   0.497E-02 0.562E-02 -.181E-02
   0.115E+03 -.572E+02 -.376E+02   -.128E+03 0.609E+02 0.616E+02   0.132E+02 -.371E+01 -.240E+02   -.645E-02 0.859E-03 0.372E-02
   0.115E+03 0.588E+02 -.377E+02   -.128E+03 -.624E+02 0.617E+02   0.132E+02 0.361E+01 -.239E+02   -.249E-02 -.239E-03 0.294E-02
   -.793E+02 0.207E+02 -.980E+02   0.105E+03 -.320E+02 0.107E+03   -.255E+02 0.114E+02 -.905E+01   -.413E-02 0.499E-02 0.825E-02
   0.887E+02 0.999E+02 0.631E+02   -.115E+03 -.105E+03 -.783E+02   0.265E+02 0.475E+01 0.152E+02   -.861E-03 -.652E-02 -.176E-02
   -.795E+02 -.206E+02 -.978E+02   0.105E+03 0.319E+02 0.107E+03   -.255E+02 -.114E+02 -.905E+01   -.209E-02 -.269E-02 -.489E-02
   0.885E+02 -.999E+02 0.631E+02   -.115E+03 0.105E+03 -.783E+02   0.265E+02 -.476E+01 0.152E+02   0.119E-02 0.121E-01 0.114E-02
   -.102E+03 0.543E+01 0.592E+02   0.115E+03 0.109E+02 -.745E+02   -.129E+02 -.164E+02 0.153E+02   0.766E-02 -.819E-02 -.285E-02
   -.102E+03 -.551E+01 0.594E+02   0.115E+03 -.108E+02 -.747E+02   -.129E+02 0.163E+02 0.153E+02   0.564E-02 0.699E-02 -.179E-02
   0.114E+03 -.594E+02 -.373E+02   -.128E+03 0.635E+02 0.613E+02   0.131E+02 -.407E+01 -.240E+02   -.859E-02 0.250E-02 0.327E-02
   0.114E+03 0.595E+02 -.374E+02   -.128E+03 -.636E+02 0.614E+02   0.131E+02 0.410E+01 -.240E+02   -.104E-01 -.404E-02 -.232E-02
   -.795E+02 0.205E+02 -.978E+02   0.105E+03 -.319E+02 0.107E+03   -.255E+02 0.114E+02 -.905E+01   -.196E-02 0.274E-02 -.472E-02
   0.884E+02 0.998E+02 0.631E+02   -.115E+03 -.105E+03 -.783E+02   0.266E+02 0.476E+01 0.152E+02   -.386E-02 0.417E-02 0.201E-02
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   0.795E+01 -.190E+02 -.184E+01   -.740E+01 0.182E+02 0.271E+01   -.530E+00 0.829E+00 -.802E+00   0.153E-03 0.185E-02 0.119E-03
   0.796E+01 0.201E+02 -.171E+01   -.743E+01 -.192E+02 0.257E+01   -.510E+00 -.865E+00 -.815E+00   -.105E-02 -.288E-02 0.969E-03
   0.788E+01 -.189E+02 -.211E+01   -.736E+01 0.181E+02 0.294E+01   -.511E+00 0.838E+00 -.779E+00   -.669E-03 0.192E-02 -.105E-02
   0.787E+01 0.202E+02 -.193E+01   -.736E+01 -.193E+02 0.278E+01   -.505E+00 -.887E+00 -.814E+00   0.645E-03 -.181E-02 -.646E-03
   0.733E+01 -.199E+02 -.184E+01   -.685E+01 0.191E+02 0.270E+01   -.474E+00 0.837E+00 -.830E+00   0.563E-03 0.207E-02 0.410E-03
   0.740E+01 0.200E+02 -.188E+01   -.690E+01 -.191E+02 0.274E+01   -.484E+00 -.838E+00 -.827E+00   -.635E-03 -.213E-02 -.135E-02
   0.743E+01 -.200E+02 -.185E+01   -.693E+01 0.191E+02 0.271E+01   -.490E+00 0.834E+00 -.828E+00   -.511E-03 0.224E-02 -.128E-02
   0.731E+01 0.199E+02 -.186E+01   -.684E+01 -.191E+02 0.271E+01   -.462E+00 -.827E+00 -.820E+00   -.492E-04 -.863E-03 0.110E-02
   0.728E+01 -.200E+02 -.186E+01   -.682E+01 0.191E+02 0.272E+01   -.460E+00 0.826E+00 -.822E+00   0.954E-04 0.926E-03 0.110E-02
   0.733E+01 0.199E+02 -.188E+01   -.685E+01 -.190E+02 0.274E+01   -.475E+00 -.832E+00 -.825E+00   0.589E-03 -.207E-02 0.498E-03
   0.789E+01 -.202E+02 -.190E+01   -.738E+01 0.193E+02 0.275E+01   -.506E+00 0.888E+00 -.817E+00   0.699E-03 0.160E-02 -.330E-03
   0.796E+01 0.190E+02 -.188E+01   -.741E+01 -.181E+02 0.274E+01   -.529E+00 -.826E+00 -.802E+00   0.171E-03 -.198E-02 0.346E-03
   0.799E+01 -.200E+02 -.162E+01   -.746E+01 0.191E+02 0.249E+01   -.527E+00 0.856E+00 -.840E+00   -.818E-03 0.214E-02 -.136E-02
   0.788E+01 0.189E+02 -.208E+01   -.736E+01 -.180E+02 0.291E+01   -.512E+00 -.834E+00 -.780E+00   -.739E-03 -.194E-02 -.137E-02
   0.798E+01 -.200E+02 -.172E+01   -.745E+01 0.191E+02 0.258E+01   -.516E+00 0.862E+00 -.815E+00   -.127E-02 0.297E-02 0.763E-03
   0.809E+01 0.191E+02 -.209E+01   -.754E+01 -.182E+02 0.292E+01   -.541E+00 -.836E+00 -.783E+00   0.372E-03 -.271E-02 -.751E-03
   0.806E+01 -.191E+02 -.209E+01   -.751E+01 0.182E+02 0.292E+01   -.540E+00 0.840E+00 -.782E+00   0.298E-03 0.280E-02 -.101E-02
   0.801E+01 0.201E+02 -.157E+01   -.747E+01 -.192E+02 0.245E+01   -.531E+00 -.857E+00 -.847E+00   -.100E-02 -.233E-02 -.144E-02
   0.795E+01 -.190E+02 -.183E+01   -.740E+01 0.182E+02 0.270E+01   -.532E+00 0.828E+00 -.803E+00   0.116E-03 0.181E-02 0.202E-03
   0.795E+01 0.201E+02 -.171E+01   -.743E+01 -.192E+02 0.257E+01   -.512E+00 -.863E+00 -.814E+00   -.124E-02 -.308E-02 0.997E-03
   0.788E+01 -.189E+02 -.211E+01   -.736E+01 0.181E+02 0.294E+01   -.511E+00 0.837E+00 -.778E+00   -.641E-03 0.192E-02 -.978E-03
   0.787E+01 0.202E+02 -.192E+01   -.736E+01 -.193E+02 0.277E+01   -.506E+00 -.888E+00 -.817E+00   0.786E-03 -.182E-02 -.443E-03
   0.732E+01 -.198E+02 -.186E+01   -.684E+01 0.190E+02 0.271E+01   -.472E+00 0.822E+00 -.823E+00   0.412E-03 0.227E-02 0.328E-03
   0.740E+01 0.200E+02 -.188E+01   -.690E+01 -.191E+02 0.274E+01   -.482E+00 -.838E+00 -.827E+00   -.629E-03 -.213E-02 -.138E-02
   0.743E+01 -.200E+02 -.187E+01   -.692E+01 0.191E+02 0.272E+01   -.488E+00 0.831E+00 -.827E+00   -.522E-03 0.212E-02 -.124E-02
   0.730E+01 0.199E+02 -.188E+01   -.683E+01 -.191E+02 0.272E+01   -.461E+00 -.824E+00 -.817E+00   0.918E-04 -.854E-03 0.115E-02
   0.728E+01 -.200E+02 -.186E+01   -.682E+01 0.191E+02 0.271E+01   -.461E+00 0.827E+00 -.824E+00   0.151E-03 0.907E-03 0.123E-02
   0.734E+01 0.199E+02 -.187E+01   -.686E+01 -.190E+02 0.273E+01   -.476E+00 -.835E+00 -.828E+00   0.663E-03 -.219E-02 0.590E-03
   0.789E+01 -.202E+02 -.192E+01   -.738E+01 0.193E+02 0.277E+01   -.506E+00 0.889E+00 -.810E+00   0.757E-03 0.143E-02 -.499E-03
   0.797E+01 0.190E+02 -.188E+01   -.742E+01 -.181E+02 0.274E+01   -.531E+00 -.822E+00 -.801E+00   0.357E-04 -.185E-02 0.150E-03
   0.798E+01 -.200E+02 -.161E+01   -.744E+01 0.191E+02 0.248E+01   -.525E+00 0.857E+00 -.840E+00   -.942E-03 0.244E-02 -.150E-02
   0.788E+01 0.189E+02 -.208E+01   -.736E+01 -.180E+02 0.291E+01   -.510E+00 -.836E+00 -.780E+00   -.619E-03 -.174E-02 -.113E-02
   0.799E+01 -.200E+02 -.171E+01   -.746E+01 0.191E+02 0.258E+01   -.520E+00 0.866E+00 -.822E+00   -.109E-02 0.301E-02 0.103E-02
   0.809E+01 0.191E+02 -.209E+01   -.754E+01 -.182E+02 0.292E+01   -.541E+00 -.836E+00 -.782E+00   0.561E-03 -.264E-02 -.841E-03
 -----------------------------------------------------------------------------------------------
   -.109E+03 0.418E-01 0.130E+03   -.195E-11 0.259E-12 0.508E-12   0.108E+03 -.346E-01 -.135E+03   -.184E+00 -.627E-03 0.743E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59304      3.59467      2.21053        -0.017042      0.028187      0.015759
      4.52644      1.77331      4.75087         0.005088     -0.009793      0.037395
      1.75842      3.59362      7.08906         0.013440      0.008367      0.005306
      4.69361      1.77321      9.63025        -0.000724     -0.020812      0.015428
      1.92794      3.59434     11.96558         0.003223      0.029767      0.014396
      4.86032      1.77438     14.50930         0.040935     -0.004568      0.016612
      1.59324      8.95186      2.20721         0.007139      0.043852      0.012262
      4.52850      7.14033      4.75496         0.017518     -0.032235      0.015903
      1.76052      8.95117      7.08666         0.022481      0.037189      0.001334
      4.69708      7.14033      9.63189         0.006527     -0.045038      0.012342
      1.92832      8.95165     11.96463         0.017585      0.034903      0.012883
      4.86429      7.14084     14.51134         0.022051     -0.037425     -0.000842
      1.58992     14.31903      2.20598        -0.001045      0.023472      0.014666
      4.52814     12.49776      4.75599         0.003062     -0.031183      0.014390
      1.75655     14.31785      7.08485         0.042063      0.006506      0.018336
      4.69664     12.49740      9.63506        -0.012475     -0.030328      0.015951
      1.92642     14.31890     11.96071         0.004904      0.011333      0.034895
      4.86227     12.49838     14.51342         0.009397     -0.009284      0.004294
      7.29695      3.59466      2.42536        -0.017426      0.027940      0.015547
     10.23038      1.77329      4.96564         0.004489     -0.009174      0.037691
      7.46241      3.59363      7.30391         0.012373      0.007664      0.005476
     10.39755      1.77320      9.84506        -0.000822     -0.020899      0.014894
      7.63183      3.59431     12.18036         0.003843      0.031258      0.013882
     10.56419      1.77438     14.72412         0.040897     -0.003688      0.016355
      7.29712      8.95186      2.42194         0.007806      0.042779      0.013208
     10.23243      7.14034      4.96977         0.017512     -0.031763      0.014159
      7.46444      8.95116      7.30147         0.022725      0.037120      0.000609
     10.40100      7.14029      9.84674         0.007223     -0.043738      0.011503
      7.63225      8.95167     12.17945         0.017566      0.033630      0.011712
     10.56825      7.14087     14.72613         0.021821     -0.037905     -0.001579
      7.29389     14.31895      2.42080        -0.000723      0.022656      0.014490
     10.23208     12.49776      4.97079         0.003382     -0.031418      0.014588
      7.46049     14.31781      7.29964         0.041972      0.007194      0.018832
     10.40060     12.49741      9.84982        -0.013811     -0.030510      0.016047
      7.63037     14.31897     12.17553         0.003415      0.009988      0.035062
     10.56622     12.49835     14.72824         0.009402     -0.009135      0.003986
      1.47365      3.71246      3.98974         0.048250     -0.005397     -0.079511
      1.57561      1.85543      1.83730         0.010920      0.022431     -0.009949
      4.23461      1.65374      1.65181         0.061960      0.006147     -0.043902
      4.51887      3.51271      4.37691         0.024529     -0.003533      0.004524
     11.40303      0.52235      4.58810        -0.026571      0.006784     -0.012380
      2.76995      4.84153      1.82531        -0.036282     -0.006268     -0.002512
      0.13441      4.20812      1.37502        -0.014696     -0.002178     -0.003155
      3.06897      1.15947      3.91723        -0.040916      0.019534      0.040330
      1.63861      3.70850      8.86817         0.044592     -0.003181     -0.078094
      1.74298      1.85391      6.71156         0.036246      0.028209      0.003724
      4.40394      1.65275      6.52786         0.036654     -0.004934     -0.036766
      4.68326      3.51286      9.25827         0.026439     -0.002767      0.000678
     11.57009      0.52192      9.46521        -0.038740      0.009089     -0.009807
      2.93674      4.84038      6.70419        -0.043852     -0.000118      0.008455
      0.30087      4.20669      6.25306        -0.025830      0.004670      0.011718
      3.23598      1.16158      8.79466        -0.034874      0.015806     -0.000063
      1.80986      3.71203     13.74470         0.025988     -0.000154     -0.067620
      1.91380      1.85471     11.59114        -0.006544      0.041990     -0.012380
      4.57161      1.65246     11.40681         0.075746      0.005295     -0.045091
      4.85333      3.51471     14.13362         0.041713     -0.018410      0.016781
     11.73983      0.52445     14.34399        -0.054011     -0.012185      0.006976
      3.10622      4.84115     11.58146        -0.044934     -0.001550      0.001313
      0.46931      4.20869     11.13099        -0.016581     -0.005938      0.020291
      3.40479      1.16233     13.67264        -0.045788      0.008208      0.038731
      1.47354      9.06636      3.98549         0.041745     -0.003120     -0.042203
      1.58283      7.21383      1.83498        -0.009504      0.010982     -0.008554
      4.24091      7.02573      1.65533         0.052428      0.006123     -0.046297
      4.51808      8.87842      4.38114         0.007947     -0.009328     -0.002820
     11.40949      5.89186      4.59260        -0.034615     -0.000517     -0.006177
      2.76870     10.20182      1.82981        -0.036095     -0.004803     -0.012245
      0.13973      9.57696      1.37376        -0.040318     -0.017716      0.006727
      3.07737      6.51498      3.91938        -0.051050      0.013477      0.028917
      1.64077      9.06626      8.86497         0.051260     -0.006552     -0.047259
      1.74816      7.21242      6.71272         0.014171      0.016559      0.007055
      4.40792      7.02566      6.53319         0.033070     -0.001580     -0.034515
      4.68648      8.87810      9.25944        -0.006964     -0.005492     -0.008537
     11.57641      5.89041      9.46939        -0.034140      0.003879     -0.014252
      2.93823     10.19961      6.70790        -0.043288      0.005840      0.005251
      0.30917      9.57607      6.25065        -0.044256     -0.014964      0.017168
      3.24364      6.51527      8.79860        -0.043855      0.016197      0.003875
      1.80781      9.06638     13.74273         0.034027      0.001387     -0.032844
      1.91781      7.21359     11.59108         0.006071      0.008831     -0.003062
      4.57708      7.02579     11.41003         0.042524      0.003940     -0.040084
      4.85195      8.87951     14.13712         0.013891     -0.016310      0.005726
     11.74609      5.89261     14.34721        -0.042967     -0.008238      0.006589
      3.10525     10.20025     11.58735        -0.034462      0.000852     -0.005488
      0.47720      9.57716     11.12905        -0.050989     -0.014776      0.027062
      3.41298      6.51578     13.67532        -0.044611      0.014641      0.015369
      1.46778     14.43982      3.98254         0.075411     -0.006574     -0.045174
      1.57964     12.57940      1.83356         0.027865      0.003570      0.002152
      4.23905     12.38329      1.65818         0.043083      0.004025     -0.074762
      4.51390     14.23739      4.38169        -0.007771     -0.042656     -0.012435
     11.41042     11.25103      4.58662        -0.044147     -0.000006      0.001852
      2.76255     15.57022      1.82572        -0.039535     -0.010005     -0.009332
      0.13236     14.93103      1.37042        -0.034533     -0.017143     -0.000591
      3.06968     11.88322      3.92121        -0.017207      0.007165      0.018914
      1.63450     14.43861      8.86150         0.062132     -0.006126     -0.041108
      1.74963     12.57766      6.70922         0.040451      0.015824      0.015506
      4.41007     12.37998      6.53509         0.027050      0.001563     -0.068187
      4.67946     14.23684      9.26211         0.010157     -0.026474     -0.009631
     11.57782     11.25055      9.46445        -0.040111      0.007259     -0.000712
      2.93217     15.56763      6.70454        -0.051513      0.012304      0.006413
      0.30109     14.92996      6.24836        -0.048849     -0.007663      0.038822
      3.23806     11.88384      8.79945        -0.013307      0.003403     -0.001339
      1.80376     14.43959     13.73759         0.035832      0.004248     -0.033261
      1.91886     12.57968     11.58619         0.025844      0.000827      0.005684
      4.57758     12.37956     11.41437         0.047067      0.005335     -0.081266
      4.84673     14.23801     14.13646         0.037182     -0.025011      0.003635
     11.74428     11.25164     14.34319        -0.040734     -0.000123      0.005786
      3.09914     15.56974     11.58279        -0.026457     -0.008024     -0.012286
      0.46899     14.93312     11.12731        -0.042044     -0.020703      0.034930
      3.40457     11.88531     13.67749        -0.026064     -0.003859      0.011559
      7.17754      3.71242      4.20457         0.048810     -0.005434     -0.079480
      7.27955      1.85542      2.05211         0.010930      0.022562     -0.009943
      9.93856      1.65370      1.86662         0.061678      0.005951     -0.043660
     10.22280      3.51266      4.59162         0.025251     -0.002522      0.004774
      5.69911      0.52230      4.37332        -0.027522      0.008132     -0.012169
      8.47385      4.84150      2.04011        -0.036082     -0.006154     -0.002413
      5.83835      4.20809      1.58978        -0.014639     -0.002381     -0.002790
      8.77293      1.15940      4.13206        -0.041488      0.019536      0.038807
      7.34257      3.70850      9.08305         0.044611     -0.003063     -0.079062
      7.44691      1.85391      6.92637         0.036487      0.028711      0.003937
     10.10787      1.65272      6.74263         0.036310     -0.005137     -0.036236
     10.38719      3.51288      9.47304         0.026023     -0.003729      0.000739
      5.86612      0.52195      9.25037        -0.037897      0.007654     -0.009703
      8.64068      4.84042      6.91903        -0.043527     -0.002003      0.007761
      6.00480      4.20669      6.46791        -0.024941      0.004519      0.013005
      8.93991      1.16155      9.00947        -0.034351      0.015785      0.000095
      7.51379      3.71206     13.95945         0.026102     -0.000431     -0.067297
      7.61767      1.85469     11.80590        -0.006735      0.041810     -0.012523
     10.27550      1.65247     11.62162         0.076077      0.005489     -0.045408
     10.55723      3.51473     14.34849         0.041705     -0.018711      0.016802
      6.03597      0.52443     14.12924        -0.054084     -0.013235      0.007777
      8.81018      4.84108     11.79626        -0.045127      0.000076      0.001995
      6.17321      4.20875     11.34579        -0.016524     -0.005993      0.020558
      9.10866      1.16240     13.88740        -0.045712      0.008369      0.040025
      7.17748      9.06631      4.20024         0.040421     -0.002588     -0.042251
      7.28671      7.21377      2.04977        -0.009734      0.011998     -0.008585
      9.94477      7.02576      1.87007         0.052612      0.005884     -0.045591
     10.22207      8.87847      4.59594         0.006751     -0.010636     -0.003038
      5.70557      5.89187      4.37783        -0.034355     -0.001173     -0.005979
      8.47270     10.20176      2.04458        -0.036585     -0.006058     -0.012480
      5.84360      9.57696      1.58853        -0.040227     -0.017568      0.007232
      8.78130      6.51501      4.13415        -0.051009      0.013409      0.028664
      7.34469      9.06632      9.07972         0.051456     -0.007138     -0.046164
      7.45215      7.21240      6.92750         0.013680      0.017334      0.007118
     10.11188      7.02563      6.74791         0.033768     -0.001224     -0.033307
     10.39035      8.87812      9.47427        -0.005905     -0.006066     -0.008260
      5.87240      5.89040      9.25458        -0.033248      0.003764     -0.014738
      8.64214     10.19959      6.92267        -0.043296      0.006236      0.005421
      6.01312      9.57606      6.46548        -0.044958     -0.014927      0.014052
      8.94759      6.51529      9.01339        -0.043804      0.016121      0.003436
      7.51169      9.06638     13.95752         0.034303      0.001272     -0.032293
      7.62174      7.21357     11.80582         0.006728      0.009706     -0.002549
     10.28104      7.02579     11.62486         0.042417      0.003600     -0.039494
     10.55596      8.87952     14.35190         0.013256     -0.016198      0.005568
      6.04216      5.89260     14.13245        -0.043075     -0.007388      0.006127
      8.80921     10.20023     11.80215        -0.034943      0.000873     -0.005261
      6.18110      9.57716     11.34386        -0.050894     -0.014992      0.027837
      9.11690      6.51577     13.89013        -0.044528      0.014837      0.015678
      7.17166     14.43983      4.19734         0.077062     -0.007538     -0.045141
      7.28363     12.57933      2.04839         0.028946      0.003047      0.002328
      9.94307     12.38320      1.87300         0.043184      0.004243     -0.074712
     10.21777     14.23738      4.59649        -0.006489     -0.041161     -0.012393
      5.70642     11.25089      4.37188        -0.044623      0.005496     -0.000152
      8.46644     15.57019      2.04055        -0.039052     -0.009953     -0.009719
      5.83633     14.93096      1.58521        -0.034902     -0.017275      0.002866
      8.77363     11.88317      4.13604        -0.017280      0.006910      0.017985
      7.33842     14.43856      9.07632         0.061422     -0.005539     -0.041073
      7.45359     12.57763      6.92400         0.039714      0.016036      0.015224
     10.11404     12.37997      6.74989         0.026195      0.001132     -0.067900
     10.38342     14.23681      9.47687         0.010061     -0.025368     -0.009644
      5.87390     11.25047      9.24964        -0.041755      0.010632     -0.000681
      8.63610     15.56761      6.91931        -0.051620      0.011662      0.006395
      6.00502     14.92999      6.46325        -0.048953     -0.007863      0.036525
      8.94203     11.88380      9.01422        -0.013537      0.003615     -0.001429
      7.50770     14.43961     13.95240         0.036789      0.003844     -0.033560
      7.62281     12.57972     11.80101         0.025619      0.001359      0.005596
     10.28151     12.37953     11.62912         0.047065      0.005520     -0.080633
     10.55061     14.23800     14.35126         0.037053     -0.025225      0.003389
      6.04028     11.25165     14.12835        -0.040290     -0.001021      0.006151
      8.80307     15.56976     11.79766        -0.025759     -0.007595     -0.012895
      6.17288     14.93314     11.34213        -0.041329     -0.020543      0.034417
      9.10852     11.88530     13.89229        -0.025699     -0.003850      0.011371
     11.53478      4.35542      5.08633         0.001979     -0.012867      0.030729
      2.89005      1.01298      2.32287        -0.000699     -0.008407      0.010370
     11.70085      4.35449      9.96436         0.006709     -0.011499      0.045115
      3.05819      1.01243      7.19899         0.005877     -0.013299      0.026341
     11.87099      4.35583     14.84203         0.003389     -0.004620      0.031631
      3.22728      1.01281     12.07840        -0.003785     -0.004032      0.014117
     11.53923      9.71561      5.08448        -0.004321      0.041463      0.014839
      2.89891      6.37618      2.32403         0.006739     -0.033400      0.014420
     11.70659      9.71585      9.96323         0.005444      0.034788      0.014773
      3.06550      6.37572      7.20250         0.002140     -0.034748      0.014729
     11.87324      9.71639     14.84147         0.000238      0.032324      0.017286
      3.23501      6.37645     12.07948        -0.003128     -0.040757      0.017609
     11.53120     15.07931      5.08378        -0.002214      0.006106      0.011088
      2.89325     11.73772      2.32496         0.007094      0.008623      0.043553
     11.69786     15.07921      9.96238        -0.001121      0.009395      0.013367
      3.06323     11.73633      7.20263         0.003387      0.004201      0.034316
     11.86582     15.07964     14.83851         0.004302      0.016040      0.026108
      3.23061     11.73668     12.08115         0.003441      0.012582      0.030559
      5.83086      4.35541      4.87162         0.001919     -0.011488      0.029702
      8.59397      1.01295      2.53766        -0.000409     -0.007908      0.011854
      5.99694      4.35451      9.74955         0.005663     -0.012162      0.045489
      8.76212      1.01239      7.41379         0.003745     -0.012197      0.026927
      6.16706      4.35582     14.62720         0.003218     -0.004992      0.031875
      8.93115      1.01286     12.29319        -0.003800     -0.004444      0.013635
      5.83527      9.71567      4.86960        -0.003514      0.034035      0.019085
      8.60281      6.37615      2.53881         0.006767     -0.032946      0.014789
      6.00265      9.71584      9.74847         0.006653      0.034102      0.014263
      8.76950      6.37572      7.41726         0.001170     -0.033509      0.016284
      6.16928      9.71638     14.62666        -0.001379      0.033068      0.016423
      8.93895      6.37647     12.29431        -0.003971     -0.042683      0.016510
      5.82730     15.07927      4.86898        -0.002662      0.007825      0.014255
      8.59730     11.73760      2.53976         0.005323      0.011041      0.044484
      5.99391     15.07924      9.74758        -0.000437      0.009343      0.013471
      8.76715     11.73632      7.41741         0.004941      0.003394      0.034410
      6.16197     15.07959     14.62384         0.002404      0.018568      0.021203
      8.93454     11.73668     12.29594         0.003876      0.012689      0.030704
 -----------------------------------------------------------------------------------
    total drift:                               -0.280350      0.006647     -4.467778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.08545795 eV

  energy  without entropy=    -2068.08545795  energy(sigma->0) =    -2068.08545795

 d Force = 0.1641369E-01[ 0.705E-02, 0.258E-01]  d Energy = 0.1609016E-01 0.324E-03
 d Force =-0.5005587E+01[-0.511E+01,-0.490E+01]  d Ewald  =-0.6796637E+00-0.433E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8743: real time      2.8760


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.016090  1 .order   -0.019726   -0.030610   -0.008841
  (g-gl).g = 0.345E-01      g.g   = 0.461E-01  gl.gl    = 0.768E-01
 g(Force)  = 0.423E-01   g(Stress)= 0.389E-02 ortho     = 0.972E-03
 gamma     =   0.44944
 trial     =   0.65708
 opt step  =   0.92394  (harmonic =   0.92394) maximal distance =0.00696873
 next E    = -2068.090889   (d E  =  -0.02152)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3439: real time      8.4971
    FEWALD:  cpu time      0.0111: real time      0.0111
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23601.53 KBytes
  max/ min on nodes  :       5900.72       5900.05

    ORTHCH:  cpu time      0.8829: real time      0.8829
     LOOP+:  cpu time    126.8651: real time    127.2126


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1090: real time      1.1104
    SETDIJ:  cpu time      1.7483: real time      1.7489
     EDDAV:  cpu time     13.2937: real time     13.3026
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.3602: real time      0.3603
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.5139: real time     16.5249

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.2155447E-02  (-0.1298110E+00)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4109000 magnetization     101.1075653

 Broyden mixing:
  rms(total) = 0.48423E-01    rms(broyden)= 0.48327E-01
  rms(prec ) = 0.50014E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29106.44090334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.01329077
  PAW double counting   =    190072.41141196  -190947.03673704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.66507857
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08336148 eV

  energy without entropy =    -2068.08336148  energy(sigma->0) =    -2068.08336148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1198: real time      1.1367
    SETDIJ:  cpu time      1.7571: real time      1.7579
    EDDIAG:  cpu time      2.4582: real time      2.4598
  RMM-DIIS:  cpu time      8.4143: real time      8.4223
    ORTHCH:  cpu time      0.6967: real time      0.6968
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3541: real time      0.3546
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.8023: real time     14.8303

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) :-0.2573638E-02  (-0.2803888E-02)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4418259 magnetization     101.0978849

 Broyden mixing:
  rms(total) = 0.37735E-01    rms(broyden)= 0.37711E-01
  rms(prec ) = 0.38714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  0.5472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29105.92229322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.02102055
  PAW double counting   =    190074.43123540  -190948.93443594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.31611665
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08593512 eV

  energy without entropy =    -2068.08593512  energy(sigma->0) =    -2068.08593512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1374
    SETDIJ:  cpu time      1.7594: real time      1.7603
    EDDIAG:  cpu time      2.4061: real time      2.4076
  RMM-DIIS:  cpu time      8.5378: real time      8.5451
    ORTHCH:  cpu time      0.6894: real time      0.6904
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3598: real time      0.3605
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8771: real time     14.9036

 eigenvalue-minimisations  :  3654
 total energy-change (2. order) :-0.5652180E-03  (-0.6464728E-03)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4106837 magnetization     101.1057230

 Broyden mixing:
  rms(total) = 0.31476E-01    rms(broyden)= 0.31454E-01
  rms(prec ) = 0.32261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5432
  0.7351  0.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29105.96602666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.96174637
  PAW double counting   =    190074.15050577  -190948.77544682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.09193375
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08650034 eV

  energy without entropy =    -2068.08650034  energy(sigma->0) =    -2068.08650034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1282: real time      1.1379
    SETDIJ:  cpu time      1.7609: real time      1.7618
    EDDIAG:  cpu time      2.4854: real time      2.4870
  RMM-DIIS:  cpu time      8.3919: real time      8.3988
    ORTHCH:  cpu time      0.7244: real time      0.7249
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3543: real time      0.3548
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.8475: real time     14.8674

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.1997415E-03  (-0.1144568E-03)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4285824 magnetization     101.1011695

 Broyden mixing:
  rms(total) = 0.16213E-01    rms(broyden)= 0.16178E-01
  rms(prec ) = 0.16666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  1.1213  0.7125  0.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29105.84605878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99999019
  PAW double counting   =    190072.77102578  -190947.33869304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.30721949
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08630060 eV

  energy without entropy =    -2068.08630060  energy(sigma->0) =    -2068.08630060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1203: real time      1.1357
    SETDIJ:  cpu time      1.7623: real time      1.7628
    EDDIAG:  cpu time      2.4800: real time      2.4818
  RMM-DIIS:  cpu time      7.7788: real time      7.7853
    ORTHCH:  cpu time      0.7070: real time      0.7071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3568: real time      0.3574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.2078: real time     14.2327

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) : 0.1756761E-03  (-0.4151908E-04)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4250008 magnetization     101.1020217

 Broyden mixing:
  rms(total) = 0.96294E-02    rms(broyden)= 0.95732E-02
  rms(prec ) = 0.97759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9078
  1.8061  0.9152  0.5995  0.3103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29105.85288094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98350460
  PAW double counting   =    190071.28749049  -190945.85609373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.28280009
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08612492 eV

  energy without entropy =    -2068.08612492  energy(sigma->0) =    -2068.08612492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1250: real time      1.1370
    SETDIJ:  cpu time      1.7636: real time      1.7643
    EDDIAG:  cpu time      2.4338: real time      2.4356
  RMM-DIIS:  cpu time      6.2268: real time      6.2318
    ORTHCH:  cpu time      0.7187: real time      0.7194
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     12.2683: real time     12.2885

 eigenvalue-minimisations  :  2242
 total energy-change (2. order) : 0.8657094E-04  (-0.1615746E-04)
 number of electron    1296.0000174 magnetization     144.0000032
 augmentation part      230.4250008 magnetization     101.1020217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.52146388
  Ewald energy   TEWEN  =    -60079.18884371
  -Hartree energ DENC   =    -29105.88430067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98364817
  PAW double counting   =    190069.93645405  -190944.52336997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.23312467
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.08603835 eV

  energy without entropy =    -2068.08603835  energy(sigma->0) =    -2068.08603835


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7173       2 -54.7131       3 -54.7166       4 -54.7145       5 -54.7143
       6 -54.7131       7 -54.7203       8 -54.7174       9 -54.7195      10 -54.7198
      11 -54.7176      12 -54.7188      13 -54.7150      14 -54.7158      15 -54.7137
      16 -54.7171      17 -54.7126      18 -54.7169      19 -54.7173      20 -54.7129
      21 -54.7167      22 -54.7147      23 -54.7142      24 -54.7135      25 -54.7205
      26 -54.7177      27 -54.7190      28 -54.7198      29 -54.7175      30 -54.7191
      31 -54.7154      32 -54.7152      33 -54.7137      34 -54.7172      35 -54.7126
      36 -54.7172      37 -76.9911      38 -76.9737      39 -76.9965      40 -76.9676
      41 -77.2631      42 -77.2546      43 -76.8940      44 -76.8962      45 -76.9941
      46 -76.9718      47 -76.9997      48 -76.9689      49 -77.2594      50 -77.2536
      51 -76.8920      52 -76.8952      53 -76.9940      54 -76.9695      55 -76.9994
      56 -76.9618      57 -77.2558      58 -77.2501      59 -76.8851      60 -76.8954
      61 -77.0040      62 -76.9874      63 -76.9980      64 -76.9822      65 -77.2587
      66 -77.2594      67 -76.8983      68 -76.9010      69 -76.9980      70 -76.9791
      71 -77.0015      72 -76.9878      73 -77.2597      74 -77.2536      75 -76.8986
      76 -76.8990      77 -77.0026      78 -76.9831      79 -77.0040      80 -76.9787
      81 -77.2539      82 -77.2577      83 -76.9008      84 -76.8972      85 -76.9999
      86 -76.9704      87 -76.9958      88 -76.9713      89 -77.2506      90 -77.2594
      91 -76.8955      92 -76.8862      93 -76.9971      94 -76.9632      95 -76.9948
      96 -76.9742      97 -77.2534      98 -77.2564      99 -76.8966     100 -76.8939
     101 -76.9995     102 -76.9676     103 -76.9914     104 -76.9735     105 -77.2547
     106 -77.2624     107 -76.8962     108 -76.8912     109 -76.9910     110 -76.9741
     111 -76.9969     112 -76.9675     113 -77.2631     114 -77.2550     115 -76.8937
     116 -76.8963     117 -76.9945     118 -76.9722     119 -76.9994     120 -76.9693
     121 -77.2590     122 -77.2541     123 -76.8919     124 -76.8951     125 -76.9941
     126 -76.9699     127 -76.9995     128 -76.9622     129 -77.2552     130 -77.2498
     131 -76.8847     132 -76.8950     133 -77.0040     134 -76.9877     135 -76.9981
     136 -76.9826     137 -77.2580     138 -77.2600     139 -76.8981     140 -76.9010
     141 -76.9973     142 -76.9789     143 -77.0018     144 -76.9879     145 -77.2594
     146 -77.2535     147 -76.8982     148 -76.8984     149 -77.0029     150 -76.9834
     151 -77.0040     152 -76.9792     153 -77.2535     154 -77.2583     155 -76.9000
     156 -76.8969     157 -77.0004     158 -76.9706     159 -76.9957     160 -76.9707
     161 -77.2512     162 -77.2599     163 -76.8955     164 -76.8861     165 -76.9970
     166 -76.9633     167 -76.9945     168 -76.9741     169 -77.2531     170 -77.2562
     171 -76.8963     172 -76.8935     173 -76.9996     174 -76.9677     175 -76.9909
     176 -76.9735     177 -77.2545     178 -77.2628     179 -76.8960     180 -76.8910
     181 -89.9411     182 -89.9315     183 -89.9392     184 -89.9373     185 -89.9360
     186 -89.9296     187 -89.9393     188 -89.9397     189 -89.9403     190 -89.9457
     191 -89.9461     192 -89.9394     193 -89.9311     194 -89.9402     195 -89.9315
     196 -89.9366     197 -89.9382     198 -89.9412     199 -89.9411     200 -89.9316
     201 -89.9391     202 -89.9374     203 -89.9359     204 -89.9301     205 -89.9393
     206 -89.9399     207 -89.9403     208 -89.9462     209 -89.9465     210 -89.9395
     211 -89.9309     212 -89.9406     213 -89.9314     214 -89.9358     215 -89.9379
     216 -89.9412



 E-fermi :   1.2133     XC(G=0): -10.3017     alpha+bet : -9.3170

 Fermi energy:         1.2133397313

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7077      1.00000
      2     -19.5581      1.00000
      3     -19.5501      1.00000
      4     -19.5390      1.00000
      5     -19.5352      1.00000
      6     -19.4645      1.00000
      7     -19.4645      1.00000
      8     -19.4165      1.00000
      9     -19.4114      1.00000
     10     -19.4071      1.00000
     11     -19.4070      1.00000
     12     -19.4066      1.00000
     13     -19.4051      1.00000
     14     -19.3925      1.00000
     15     -19.3924      1.00000
     16     -19.3837      1.00000
     17     -19.3836      1.00000
     18     -19.3495      1.00000
     19     -19.3491      1.00000
     20     -19.3242      1.00000
     21     -19.3239      1.00000
     22     -19.3153      1.00000
     23     -19.3149      1.00000
     24     -19.2885      1.00000
     25     -19.2881      1.00000
     26     -19.2812      1.00000
     27     -19.2808      1.00000
     28     -19.2662      1.00000
     29     -19.2624      1.00000
     30     -19.2604      1.00000
     31     -19.2576      1.00000
     32     -19.2486      1.00000
     33     -19.2444      1.00000
     34     -19.2401      1.00000
     35     -19.2380      1.00000
     36     -19.1974      1.00000
     37     -18.3679      1.00000
     38     -18.3648      1.00000
     39     -18.3641      1.00000
     40     -18.3596      1.00000
     41     -18.3593      1.00000
     42     -18.3569      1.00000
     43     -18.3025      1.00000
     44     -18.2931      1.00000
     45     -18.2930      1.00000
     46     -18.2902      1.00000
     47     -18.2898      1.00000
     48     -18.2887      1.00000
     49     -18.2886      1.00000
     50     -18.2865      1.00000
     51     -18.2860      1.00000
     52     -18.2706      1.00000
     53     -18.2702      1.00000
     54     -18.2686      1.00000
     55     -18.2684      1.00000
     56     -18.2543      1.00000
     57     -18.2516      1.00000
     58     -18.2252      1.00000
     59     -18.2247      1.00000
     60     -18.2160      1.00000
     61     -18.2155      1.00000
     62     -18.2122      1.00000
     63     -18.2120      1.00000
     64     -18.1785      1.00000
     65     -18.1782      1.00000
     66     -18.1584      1.00000
     67     -18.1584      1.00000
     68     -18.1238      1.00000
     69     -18.1176      1.00000
     70     -18.0902      1.00000
     71     -18.0878      1.00000
     72     -18.0830      1.00000
     73     -18.0826      1.00000
     74     -18.0623      1.00000
     75     -18.0620      1.00000
     76     -18.0605      1.00000
     77     -18.0603      1.00000
     78     -18.0486      1.00000
     79     -18.0375      1.00000
     80     -18.0260      1.00000
     81     -18.0249      1.00000
     82     -18.0235      1.00000
     83     -18.0211      1.00000
     84     -18.0187      1.00000
     85     -18.0186      1.00000
     86     -18.0165      1.00000
     87     -18.0149      1.00000
     88     -18.0098      1.00000
     89     -18.0072      1.00000
     90     -18.0053      1.00000
     91     -18.0052      1.00000
     92     -17.9993      1.00000
     93     -17.9988      1.00000
     94     -17.9969      1.00000
     95     -17.9964      1.00000
     96     -17.9928      1.00000
     97     -17.9907      1.00000
     98     -17.9861      1.00000
     99     -17.9835      1.00000
    100     -17.9816      1.00000
    101     -17.9806      1.00000
    102     -17.9803      1.00000
    103     -17.9801      1.00000
    104     -17.9790      1.00000
    105     -17.9728      1.00000
    106     -17.9726      1.00000
    107     -17.9704      1.00000
    108     -17.9700      1.00000
    109     -17.9677      1.00000
    110     -17.9654      1.00000
    111     -17.9644      1.00000
    112     -17.9642      1.00000
    113     -17.9525      1.00000
    114     -17.9507      1.00000
    115     -17.9491      1.00000
    116     -17.9480      1.00000
    117     -17.9459      1.00000
    118     -17.9436      1.00000
    119     -17.9337      1.00000
    120     -17.9311      1.00000
    121     -17.9308      1.00000
    122     -17.9303      1.00000
    123     -17.9290      1.00000
    124     -17.9289      1.00000
    125     -17.9247      1.00000
    126     -17.9246      1.00000
    127     -17.9230      1.00000
    128     -17.9198      1.00000
    129     -17.9197      1.00000
    130     -17.9193      1.00000
    131     -17.9192      1.00000
    132     -17.9159      1.00000
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    134     -17.9108      1.00000
    135     -17.9062      1.00000
    136     -17.8979      1.00000
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    138     -17.8925      1.00000
    139     -17.8919      1.00000
    140     -17.8829      1.00000
    141     -17.8823      1.00000
    142     -17.8820      1.00000
    143     -17.8731      1.00000
    144     -17.8444      1.00000
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    147      -6.8350      1.00000
    148      -6.8328      1.00000
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    152      -6.7793      1.00000
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    156      -6.7361      1.00000
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    181      -5.6925      1.00000
    182      -5.6921      1.00000
    183      -5.6911      1.00000
    184      -5.6907      1.00000
    185      -5.6178      1.00000
    186      -5.6150      1.00000
    187      -5.5712      1.00000
    188      -5.5685      1.00000
    189      -5.5682      1.00000
    190      -5.5671      1.00000
    191      -5.5306      1.00000
    192      -5.5303      1.00000
    193      -5.4828      1.00000
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    195      -5.4813      1.00000
    196      -5.4805      1.00000
    197      -5.4790      1.00000
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    200      -5.4776      1.00000
    201      -5.4509      1.00000
    202      -5.4507      1.00000
    203      -5.4468      1.00000
    204      -5.4466      1.00000
    205      -5.4395      1.00000
    206      -5.4384      1.00000
    207      -5.4370      1.00000
    208      -5.4364      1.00000
    209      -5.4346      1.00000
    210      -5.4346      1.00000
    211      -5.4333      1.00000
    212      -5.4318      1.00000
    213      -5.4306      1.00000
    214      -5.4154      1.00000
    215      -5.4138      1.00000
    216      -5.4138      1.00000
    217      -5.4134      1.00000
    218      -5.4129      1.00000
    219      -5.4123      1.00000
    220      -5.3777      1.00000
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    222      -5.3761      1.00000
    223      -5.3761      1.00000
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    225      -5.3464      1.00000
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    227      -5.3160      1.00000
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    235      -5.1969      1.00000
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    255      -5.0222      1.00000
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    263      -4.9789      1.00000
    264      -4.9644      1.00000
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    272      -4.9171      1.00000
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    289      -4.6269      1.00000
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    896      12.2919      0.00000
 Fermi energy:         1.2133397313

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4741      1.00000
      2     -19.3200      1.00000
      3     -19.3125      1.00000
      4     -19.3031      1.00000
      5     -19.2996      1.00000
      6     -19.2246      1.00000
      7     -19.2245      1.00000
      8     -19.1755      1.00000
      9     -19.1707      1.00000
     10     -19.1694      1.00000
     11     -19.1691      1.00000
     12     -19.1666      1.00000
     13     -19.1649      1.00000
     14     -19.1455      1.00000
     15     -19.1454      1.00000
     16     -19.1376      1.00000
     17     -19.1375      1.00000
     18     -19.1099      1.00000
     19     -19.1095      1.00000
     20     -19.0798      1.00000
     21     -19.0795      1.00000
     22     -19.0718      1.00000
     23     -19.0713      1.00000
     24     -19.0418      1.00000
     25     -19.0415      1.00000
     26     -19.0352      1.00000
     27     -19.0347      1.00000
     28     -19.0190      1.00000
     29     -19.0159      1.00000
     30     -19.0038      1.00000
     31     -18.9972      1.00000
     32     -18.9945      1.00000
     33     -18.9906      1.00000
     34     -18.9869      1.00000
     35     -18.9849      1.00000
     36     -18.9451      1.00000
     37     -18.1989      1.00000
     38     -18.1946      1.00000
     39     -18.1665      1.00000
     40     -18.1618      1.00000
     41     -18.1615      1.00000
     42     -18.1590      1.00000
     43     -18.0846      1.00000
     44     -18.0844      1.00000
     45     -18.0816      1.00000
     46     -18.0815      1.00000
     47     -18.0801      1.00000
     48     -18.0685      1.00000
     49     -18.0683      1.00000
     50     -18.0652      1.00000
     51     -18.0649      1.00000
     52     -18.0585      1.00000
     53     -18.0581      1.00000
     54     -18.0576      1.00000
     55     -18.0573      1.00000
     56     -18.0111      1.00000
     57     -18.0087      1.00000
     58     -17.9857      1.00000
     59     -17.9845      1.00000
     60     -17.9820      1.00000
     61     -17.9811      1.00000
     62     -17.9694      1.00000
     63     -17.9688      1.00000
     64     -17.9372      1.00000
     65     -17.9371      1.00000
     66     -17.9185      1.00000
     67     -17.9182      1.00000
     68     -17.8850      1.00000
     69     -17.8843      1.00000
     70     -17.8789      1.00000
     71     -17.8764      1.00000
     72     -17.8539      1.00000
     73     -17.8217      1.00000
     74     -17.8215      1.00000
     75     -17.7675      1.00000
     76     -17.7669      1.00000
     77     -17.7666      1.00000
     78     -17.7657      1.00000
     79     -17.7655      1.00000
     80     -17.7576      1.00000
     81     -17.7562      1.00000
     82     -17.7540      1.00000
     83     -17.7521      1.00000
     84     -17.7458      1.00000
     85     -17.7456      1.00000
     86     -17.7311      1.00000
     87     -17.7311      1.00000
     88     -17.7307      1.00000
     89     -17.7284      1.00000
     90     -17.7251      1.00000
     91     -17.7234      1.00000
     92     -17.7066      1.00000
     93     -17.7063      1.00000
     94     -17.7050      1.00000
     95     -17.7049      1.00000
     96     -17.6867      1.00000
     97     -17.6865      1.00000
     98     -17.6786      1.00000
     99     -17.6782      1.00000
    100     -17.6678      1.00000
    101     -17.6668      1.00000
    102     -17.6654      1.00000
    103     -17.6641      1.00000
    104     -17.6611      1.00000
    105     -17.6592      1.00000
    106     -17.6522      1.00000
    107     -17.6508      1.00000
    108     -17.6425      1.00000
    109     -17.6422      1.00000
    110     -17.6405      1.00000
    111     -17.6374      1.00000
    112     -17.6371      1.00000
    113     -17.6309      1.00000
    114     -17.6301      1.00000
    115     -17.6296      1.00000
    116     -17.6283      1.00000
    117     -17.6116      1.00000
    118     -17.6103      1.00000
    119     -17.6080      1.00000
    120     -17.6051      1.00000
    121     -17.6041      1.00000
    122     -17.6037      1.00000
    123     -17.6025      1.00000
    124     -17.6023      1.00000
    125     -17.6011      1.00000
    126     -17.6000      1.00000
    127     -17.5988      1.00000
    128     -17.5978      1.00000
    129     -17.5962      1.00000
    130     -17.5948      1.00000
    131     -17.5943      1.00000
    132     -17.5941      1.00000
    133     -17.5911      1.00000
    134     -17.5822      1.00000
    135     -17.5819      1.00000
    136     -17.5571      1.00000
    137     -17.5570      1.00000
    138     -17.5524      1.00000
    139     -17.5520      1.00000
    140     -17.5423      1.00000
    141     -17.5421      1.00000
    142     -17.5340      1.00000
    143     -17.5255      1.00000
    144     -17.4943      1.00000
    145      -6.3394      1.00000
    146      -6.3367      1.00000
    147      -6.2958      1.00000
    148      -6.2318      1.00000
    149      -6.2287      1.00000
    150      -6.2090      1.00000
    151      -6.2086      1.00000
    152      -6.1786      1.00000
    153      -6.1782      1.00000
    154      -6.1537      1.00000
    155      -6.1519      1.00000
    156      -6.1496      1.00000
    157      -6.1482      1.00000
    158      -6.1364      1.00000
    159      -6.1103      1.00000
    160      -6.1102      1.00000
    161      -6.1029      1.00000
    162      -6.0996      1.00000
    163      -6.0906      1.00000
    164      -6.0888      1.00000
    165      -6.0845      1.00000
    166      -6.0830      1.00000
    167      -6.0464      1.00000
    168      -6.0461      1.00000
    169      -6.0432      1.00000
    170      -6.0428      1.00000
    171      -6.0173      1.00000
    172      -6.0170      1.00000
    173      -6.0169      1.00000
    174      -6.0142      1.00000
    175      -6.0137      1.00000
    176      -6.0092      1.00000
    177      -5.9547      1.00000
    178      -5.9545      1.00000
    179      -5.9479      1.00000
    180      -5.9478      1.00000
    181      -4.8750      1.00000
    182      -4.8142      1.00000
    183      -4.8107      1.00000
    184      -4.7250      1.00000
    185      -4.7249      1.00000
    186      -4.7040      1.00000
    187      -4.7039      1.00000
    188      -4.7011      1.00000
    189      -4.7008      1.00000
    190      -4.6908      1.00000
    191      -4.6905      1.00000
    192      -4.6905      1.00000
    193      -4.6900      1.00000
    194      -4.6799      1.00000
    195      -4.6797      1.00000
    196      -4.6742      1.00000
    197      -4.6741      1.00000
    198      -4.6385      1.00000
    199      -4.6371      1.00000
    200      -4.6191      1.00000
    201      -4.6188      1.00000
    202      -4.6002      1.00000
    203      -4.5958      1.00000
    204      -4.5646      1.00000
    205      -4.5644      1.00000
    206      -4.5626      1.00000
    207      -4.5608      1.00000
    208      -4.5601      1.00000
    209      -4.5598      1.00000
    210      -4.5594      1.00000
    211      -4.5590      1.00000
    212      -4.5371      1.00000
    213      -4.5326      1.00000
    214      -4.5323      1.00000
    215      -4.4981      1.00000
    216      -4.4966      1.00000
    217      -4.4243      1.00000
    218      -4.4221      1.00000
    219      -4.4189      1.00000
    220      -4.4185      1.00000
    221      -4.4136      1.00000
    222      -4.4131      1.00000
    223      -4.4014      1.00000
    224      -4.4008      1.00000
    225      -4.4005      1.00000
    226      -4.3990      1.00000
    227      -4.3090      1.00000
    228      -4.3085      1.00000
    229      -4.3084      1.00000
    230      -4.3080      1.00000
    231      -4.3063      1.00000
    232      -4.3061      1.00000
    233      -4.3055      1.00000
    234      -4.3049      1.00000
    235      -4.3036      1.00000
    236      -4.3032      1.00000
    237      -4.3000      1.00000
    238      -4.2998      1.00000
    239      -4.2967      1.00000
    240      -4.2965      1.00000
    241      -4.2868      1.00000
    242      -4.2863      1.00000
    243      -4.2712      1.00000
    244      -4.2705      1.00000
    245      -4.2294      1.00000
    246      -4.2280      1.00000
    247      -4.2270      1.00000
    248      -4.2261      1.00000
    249      -4.1487      1.00000
    250      -4.1486      1.00000
    251      -4.1103      1.00000
    252      -4.1094      1.00000
    253      -4.0855      1.00000
    254      -4.0575      1.00000
    255      -4.0571      1.00000
    256      -4.0550      1.00000
    257      -4.0546      1.00000
    258      -4.0484      1.00000
    259      -4.0480      1.00000
    260      -4.0474      1.00000
    261      -4.0437      1.00000
    262      -4.0435      1.00000
    263      -4.0431      1.00000
    264      -4.0383      1.00000
    265      -4.0295      1.00000
    266      -4.0268      1.00000
    267      -4.0238      1.00000
    268      -4.0017      1.00000
    269      -4.0014      1.00000
    270      -3.9948      1.00000
    271      -3.9947      1.00000
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    873      12.0034      0.00000
    874      12.0817      0.00000
    875      12.0848      0.00000
    876      12.2056      0.00000
    877      12.2074      0.00000
    878      12.2245      0.00000
    879      12.2248      0.00000
    880      12.2249      0.00000
    881      12.2310      0.00000
    882      12.2313      0.00000
    883      12.2558      0.00000
    884      12.2575      0.00000
    885      12.3077      0.00000
    886      12.3077      0.00000
    887      12.4470      0.00000
    888      12.5115      0.00000
    889      12.5116      0.00000
    890      12.5293      0.00000
    891      12.5482      0.00000
    892      12.5582      0.00000
    893      12.5611      0.00000
    894      12.5626      0.00000
    895      12.6132      0.00000
    896      12.6215      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.683  -0.062  -0.102  -0.048  -0.148 -11.073  -0.060  -0.098
 -0.062 -10.958   0.037  -0.124  -0.023  -0.060 -11.339   0.036
 -0.102   0.037 -10.509   0.037   0.135  -0.098   0.036 -10.905
 -0.048  -0.124   0.037 -10.715   0.049  -0.047  -0.120   0.036
 -0.148  -0.023   0.135   0.049 -10.662  -0.143  -0.023   0.131
-11.073  -0.060  -0.098  -0.047  -0.143 -11.426  -0.057  -0.095
 -0.060 -11.339   0.036  -0.120  -0.023  -0.057 -11.683   0.035
 -0.098   0.036 -10.905   0.036   0.131  -0.095   0.035 -11.263
 -0.047  -0.120   0.036 -11.105   0.048  -0.045  -0.117   0.035
 -0.143  -0.023   0.131   0.048 -11.053  -0.138  -0.022   0.127
 -0.002   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.007   0.014   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.048   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.011  -0.006   0.010   0.010   0.062
  0.043   0.011  -0.015  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.693   0.029   0.225   0.105   0.092  -8.190   0.028   0.218
  0.029  -7.545  -0.034   0.005   0.024   0.028  -8.046  -0.033
  0.225  -0.034  -7.878  -0.002  -0.230   0.218  -0.033  -8.369
  0.105   0.005  -0.002  -7.589  -0.119   0.102   0.005  -0.002
  0.092   0.024  -0.230  -0.119  -7.696   0.089   0.024  -0.223
 -8.190   0.028   0.218   0.102   0.089  -8.644   0.027   0.210
  0.028  -8.046  -0.033   0.005   0.024   0.027  -8.505  -0.032
  0.218  -0.033  -8.369  -0.002  -0.223   0.210  -0.032  -8.818
  0.102   0.005  -0.002  -8.089  -0.115   0.098   0.005  -0.002
  0.089   0.024  -0.223  -0.115  -8.192   0.086   0.023  -0.215
  0.058  -0.015   0.004   0.022  -0.060   0.058  -0.015   0.004
  0.113  -0.030   0.008   0.044  -0.119   0.113  -0.030   0.009
 -0.007   0.027  -0.007  -0.008  -0.035  -0.006   0.025  -0.006
 -0.008  -0.011  -0.041   0.033   0.002  -0.007  -0.010  -0.037
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.015   0.036  -0.010  -0.010  -0.048  -0.012   0.034  -0.009
 -0.010  -0.014  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.037  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.894  -0.214   2.087  -1.626   1.824  -9.251   0.272  -1.335   1.928  -1.222  -0.677   0.111  -0.677  -0.185  -0.981   0.104
 -0.214  10.772   0.336   0.001  -1.973   0.270  -8.468  -0.403   0.072   2.048   0.170  -0.035   0.775  -0.296  -0.037  -0.113
  2.087   0.336   9.115  -2.094  -2.381  -1.332  -0.403  -8.160   1.808   1.574   0.107  -0.067  -0.006  -1.283  -0.109   0.013
 -1.626   0.001  -2.094  10.132   0.542   1.930   0.070   1.806  -8.021  -0.805  -0.449   0.041   0.032   0.529   0.743  -0.006
  1.824  -1.973  -2.381   0.542  10.024  -1.222   2.046   1.579  -0.803  -8.456   0.681  -0.072  -1.060   0.220   0.231   0.168
 -9.251   0.270  -1.332   1.930  -1.222   8.872  -0.337   0.663  -2.234   0.717   0.726  -0.138   0.689   0.168   1.085  -0.102
  0.272  -8.468  -0.403   0.070   2.046  -0.337   7.482   0.478  -0.149  -2.140  -0.175   0.040  -0.811   0.318   0.049   0.127
 -1.335  -0.403  -8.160   1.806   1.579   0.663   0.478   8.389  -1.604  -0.847  -0.123   0.065   0.037   1.404   0.017  -0.015
  1.928   0.072   1.808  -8.021  -0.803  -2.234  -0.149  -1.604   7.206   1.077   0.488  -0.066  -0.019  -0.563  -0.801   0.003
 -1.222   2.048   1.574  -0.805  -8.456   0.717  -2.140  -0.847   1.077   8.129  -0.780   0.108   1.127  -0.193  -0.319  -0.187
 -0.677   0.170   0.107  -0.449   0.681   0.726  -0.175  -0.123   0.488  -0.780   3.284  -0.613   0.078   0.038  -0.072  -0.017
  0.111  -0.035  -0.067   0.041  -0.072  -0.138   0.040   0.065  -0.066   0.108  -0.613   0.143  -0.018  -0.004   0.012   0.003
 -0.677   0.775  -0.006   0.032  -1.060   0.689  -0.811   0.037  -0.019   1.127   0.078  -0.018   0.620  -0.022   0.074  -0.103
 -0.185  -0.296  -1.283   0.529   0.220   0.168   0.318   1.404  -0.563  -0.193   0.038  -0.004  -0.022   0.506   0.061   0.003
 -0.981  -0.037  -0.109   0.743   0.231   1.085   0.049   0.017  -0.801  -0.319  -0.072   0.012   0.074   0.061   0.439  -0.012
  0.104  -0.113   0.013  -0.006   0.168  -0.102   0.127  -0.015   0.003  -0.187  -0.017   0.003  -0.103   0.003  -0.012   0.020
  0.006   0.042   0.207  -0.057  -0.017  -0.008  -0.050  -0.242   0.074   0.017  -0.006   0.001   0.004  -0.086  -0.009  -0.001
  0.162  -0.005  -0.022  -0.118  -0.042  -0.191   0.001   0.026   0.137   0.063   0.018  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.619   0.017   2.736  -0.297   2.469  -5.043   0.013  -2.108   0.325  -1.965   0.013  -0.038  -0.311  -0.185  -0.195   0.036
  0.017   9.185   0.046   0.156  -0.922   0.009  -6.216  -0.061  -0.108   0.792  -0.006   0.002   0.275  -0.107  -0.062  -0.014
  2.736   0.046   5.188  -1.921  -2.939  -2.114  -0.068  -3.171   1.589   2.255  -0.074  -0.024   0.023  -0.332  -0.211   0.006
 -0.297   0.156  -1.921   8.260  -0.079   0.329  -0.110   1.583  -5.492  -0.026  -0.076  -0.036   0.014   0.277   0.209  -0.007
  2.469  -0.922  -2.939  -0.079   7.074  -1.971   0.787   2.260  -0.021  -4.602   0.053   0.066  -0.350   0.176  -0.044   0.023
 -5.043   0.009  -2.114   0.329  -1.971   3.203  -0.022   1.660  -0.278   1.556  -0.025   0.030   0.222   0.140   0.119  -0.025
  0.013  -6.216  -0.068  -0.110   0.787  -0.022   4.102   0.057   0.075  -0.640   0.008  -0.002  -0.194   0.074   0.042   0.010
 -2.108  -0.061  -3.171   1.583   2.260   1.660   0.057   1.740  -1.271  -1.774   0.057   0.015  -0.024   0.215   0.181  -0.005
  0.325  -0.108   1.589  -5.492  -0.021  -0.278   0.075  -1.271   3.561   0.034   0.040   0.026  -0.013  -0.199  -0.142   0.005
 -1.965   0.792   2.255  -0.026  -4.602   1.556  -0.640  -1.774   0.034   2.857  -0.013  -0.049   0.241  -0.136   0.050  -0.017
  0.013  -0.006  -0.074  -0.076   0.053  -0.025   0.008   0.057   0.040  -0.013  -0.102   0.060  -0.008   0.001  -0.001   0.001
 -0.038   0.002  -0.024  -0.036   0.066   0.030  -0.002   0.015   0.026  -0.049   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.311   0.275   0.023   0.014  -0.350   0.222  -0.194  -0.024  -0.013   0.241  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.107  -0.332   0.277   0.176   0.140   0.074   0.215  -0.199  -0.136   0.001   0.002  -0.004   0.039   0.021  -0.001
 -0.195  -0.062  -0.211   0.209  -0.044   0.119   0.042   0.181  -0.142   0.050  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.023  -0.025   0.010  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.001  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.021   0.002   0.001   0.000   0.004  -0.016   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.501   0.789   6.015   7.304
    2        0.502   0.792   6.017   7.312
    3        0.501   0.788   6.014   7.303
    4        0.502   0.792   6.017   7.310
    5        0.501   0.788   6.014   7.303
    6        0.501   0.789   6.015   7.305
    7        0.502   0.792   6.017   7.311
    8        0.502   0.792   6.018   7.313
    9        0.501   0.790   6.016   7.306
   10        0.502   0.792   6.018   7.313
   11        0.503   0.792   6.018   7.313
   12        0.501   0.790   6.016   7.307
   13        0.502   0.791   6.017   7.310
   14        0.501   0.788   6.014   7.303
   15        0.501   0.789   6.015   7.306
   16        0.501   0.789   6.014   7.304
   17        0.502   0.792   6.017   7.312
   18        0.501   0.788   6.014   7.303
   19        0.501   0.789   6.015   7.305
   20        0.502   0.792   6.017   7.312
   21        0.501   0.788   6.014   7.303
   22        0.502   0.792   6.017   7.310
   23        0.501   0.788   6.014   7.303
   24        0.501   0.789   6.015   7.305
   25        0.502   0.792   6.017   7.311
   26        0.502   0.792   6.018   7.313
   27        0.501   0.790   6.016   7.307
   28        0.502   0.792   6.018   7.312
   29        0.503   0.792   6.018   7.313
   30        0.501   0.790   6.016   7.307
   31        0.502   0.791   6.017   7.310
   32        0.501   0.788   6.014   7.303
   33        0.501   0.789   6.015   7.306
   34        0.501   0.789   6.014   7.304
   35        0.502   0.792   6.017   7.312
   36        0.501   0.788   6.014   7.303
   37        1.599   3.544   0.000   5.143
   38        1.600   3.540   0.000   5.140
   39        1.599   3.546   0.000   5.144
   40        1.600   3.539   0.000   5.139
   41        1.598   3.561   0.000   5.159
   42        1.598   3.560   0.000   5.157
   43        1.598   3.559   0.000   5.157
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.539   0.000   5.139
   47        1.599   3.545   0.000   5.144
   48        1.600   3.539   0.000   5.139
   49        1.598   3.560   0.000   5.158
   50        1.598   3.559   0.000   5.157
   51        1.598   3.559   0.000   5.157
   52        1.598   3.561   0.000   5.158
   53        1.599   3.544   0.000   5.143
   54        1.600   3.540   0.000   5.140
   55        1.599   3.546   0.000   5.145
   56        1.600   3.539   0.000   5.138
   57        1.598   3.559   0.000   5.157
   58        1.598   3.559   0.000   5.157
   59        1.598   3.559   0.000   5.157
   60        1.598   3.562   0.000   5.159
   61        1.599   3.545   0.000   5.144
   62        1.600   3.541   0.000   5.141
   63        1.599   3.545   0.000   5.144
   64        1.600   3.541   0.000   5.140
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.598   3.560   0.000   5.158
   68        1.598   3.562   0.000   5.159
   69        1.599   3.545   0.000   5.144
   70        1.600   3.539   0.000   5.139
   71        1.599   3.545   0.000   5.144
   72        1.600   3.541   0.000   5.141
   73        1.598   3.560   0.000   5.158
   74        1.598   3.560   0.000   5.158
   75        1.598   3.561   0.000   5.158
   76        1.598   3.561   0.000   5.158
   77        1.599   3.545   0.000   5.144
   78        1.600   3.541   0.000   5.140
   79        1.599   3.546   0.000   5.144
   80        1.600   3.539   0.000   5.139
   81        1.598   3.560   0.000   5.158
   82        1.598   3.560   0.000   5.158
   83        1.598   3.562   0.000   5.159
   84        1.598   3.561   0.000   5.158
   85        1.599   3.546   0.000   5.145
   86        1.600   3.540   0.000   5.139
   87        1.599   3.544   0.000   5.143
   88        1.600   3.540   0.000   5.140
   89        1.598   3.559   0.000   5.157
   90        1.598   3.560   0.000   5.158
   91        1.598   3.561   0.000   5.158
   92        1.598   3.559   0.000   5.157
   93        1.599   3.546   0.000   5.144
   94        1.600   3.539   0.000   5.139
   95        1.599   3.544   0.000   5.143
   96        1.600   3.540   0.000   5.140
   97        1.598   3.559   0.000   5.157
   98        1.598   3.559   0.000   5.157
   99        1.598   3.562   0.000   5.159
  100        1.598   3.559   0.000   5.157
  101        1.599   3.545   0.000   5.144
  102        1.600   3.539   0.000   5.139
  103        1.599   3.544   0.000   5.143
  104        1.600   3.539   0.000   5.139
  105        1.598   3.559   0.000   5.157
  106        1.598   3.561   0.000   5.159
  107        1.598   3.562   0.000   5.160
  108        1.598   3.559   0.000   5.157
  109        1.599   3.544   0.000   5.143
  110        1.600   3.540   0.000   5.140
  111        1.599   3.546   0.000   5.144
  112        1.600   3.539   0.000   5.139
  113        1.598   3.561   0.000   5.159
  114        1.598   3.560   0.000   5.157
  115        1.598   3.559   0.000   5.157
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.539   0.000   5.139
  119        1.599   3.545   0.000   5.144
  120        1.600   3.539   0.000   5.139
  121        1.598   3.560   0.000   5.158
  122        1.598   3.559   0.000   5.157
  123        1.598   3.560   0.000   5.157
  124        1.598   3.561   0.000   5.158
  125        1.599   3.544   0.000   5.143
  126        1.600   3.540   0.000   5.140
  127        1.599   3.546   0.000   5.145
  128        1.600   3.539   0.000   5.138
  129        1.598   3.559   0.000   5.157
  130        1.598   3.559   0.000   5.157
  131        1.598   3.559   0.000   5.157
  132        1.598   3.562   0.000   5.159
  133        1.599   3.545   0.000   5.144
  134        1.600   3.541   0.000   5.141
  135        1.599   3.545   0.000   5.144
  136        1.600   3.541   0.000   5.140
  137        1.598   3.560   0.000   5.158
  138        1.598   3.560   0.000   5.158
  139        1.598   3.560   0.000   5.158
  140        1.598   3.562   0.000   5.159
  141        1.599   3.545   0.000   5.144
  142        1.600   3.539   0.000   5.139
  143        1.599   3.545   0.000   5.144
  144        1.600   3.541   0.000   5.141
  145        1.598   3.560   0.000   5.158
  146        1.598   3.560   0.000   5.158
  147        1.598   3.561   0.000   5.158
  148        1.598   3.560   0.000   5.158
  149        1.599   3.545   0.000   5.144
  150        1.600   3.541   0.000   5.140
  151        1.599   3.546   0.000   5.144
  152        1.600   3.539   0.000   5.139
  153        1.598   3.560   0.000   5.158
  154        1.598   3.560   0.000   5.158
  155        1.598   3.561   0.000   5.159
  156        1.598   3.561   0.000   5.158
  157        1.599   3.546   0.000   5.145
  158        1.600   3.539   0.000   5.139
  159        1.599   3.544   0.000   5.143
  160        1.600   3.540   0.000   5.140
  161        1.598   3.559   0.000   5.157
  162        1.598   3.560   0.000   5.158
  163        1.598   3.561   0.000   5.158
  164        1.598   3.559   0.000   5.157
  165        1.599   3.546   0.000   5.144
  166        1.600   3.539   0.000   5.139
  167        1.599   3.544   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.559   0.000   5.157
  170        1.598   3.559   0.000   5.157
  171        1.598   3.562   0.000   5.159
  172        1.598   3.559   0.000   5.157
  173        1.599   3.546   0.000   5.144
  174        1.600   3.539   0.000   5.139
  175        1.599   3.544   0.000   5.143
  176        1.600   3.539   0.000   5.139
  177        1.598   3.559   0.000   5.157
  178        1.598   3.561   0.000   5.159
  179        1.598   3.562   0.000   5.160
  180        1.598   3.559   0.000   5.157
  181        0.659   1.019   0.000   1.678
  182        0.659   1.022   0.000   1.681
  183        0.659   1.020   0.000   1.678
  184        0.659   1.020   0.000   1.679
  185        0.659   1.020   0.000   1.679
  186        0.659   1.022   0.000   1.682
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.681
  189        0.659   1.021   0.000   1.681
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.021   0.000   1.680
  193        0.659   1.022   0.000   1.682
  194        0.659   1.020   0.000   1.678
  195        0.659   1.022   0.000   1.681
  196        0.659   1.020   0.000   1.679
  197        0.659   1.020   0.000   1.679
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.022   0.000   1.681
  201        0.659   1.020   0.000   1.678
  202        0.659   1.020   0.000   1.679
  203        0.659   1.020   0.000   1.679
  204        0.659   1.022   0.000   1.682
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.681
  207        0.659   1.021   0.000   1.680
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.021   0.000   1.680
  211        0.659   1.022   0.000   1.682
  212        0.659   1.020   0.000   1.678
  213        0.659   1.022   0.000   1.681
  214        0.659   1.020   0.000   1.679
  215        0.659   1.020   0.000   1.679
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        271.965 576.577 216.5701065.111



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.224   3.313
    2        0.020   0.069   3.222   3.311
    3        0.020   0.069   3.226   3.315
    4        0.020   0.069   3.222   3.311
    5        0.020   0.069   3.226   3.314
    6        0.020   0.069   3.226   3.315
    7        0.020   0.069   3.222   3.311
    8        0.020   0.069   3.221   3.311
    9        0.020   0.069   3.224   3.314
   10        0.020   0.069   3.221   3.311
   11        0.020   0.069   3.221   3.311
   12        0.020   0.069   3.224   3.313
   13        0.020   0.069   3.222   3.312
   14        0.020   0.069   3.226   3.315
   15        0.020   0.069   3.226   3.315
   16        0.020   0.069   3.225   3.314
   17        0.020   0.069   3.222   3.312
   18        0.020   0.069   3.225   3.314
   19        0.020   0.069   3.224   3.313
   20        0.020   0.069   3.222   3.311
   21        0.020   0.069   3.226   3.315
   22        0.020   0.069   3.222   3.311
   23        0.020   0.069   3.225   3.314
   24        0.020   0.069   3.226   3.316
   25        0.020   0.069   3.222   3.311
   26        0.020   0.069   3.221   3.311
   27        0.020   0.069   3.224   3.313
   28        0.020   0.069   3.221   3.311
   29        0.020   0.069   3.221   3.311
   30        0.020   0.069   3.224   3.314
   31        0.020   0.069   3.223   3.312
   32        0.020   0.069   3.226   3.315
   33        0.020   0.069   3.226   3.315
   34        0.020   0.069   3.225   3.314
   35        0.020   0.069   3.222   3.311
   36        0.020   0.069   3.226   3.315
   37        0.006   0.134   0.000   0.140
   38        0.006   0.116   0.000   0.122
   39        0.006   0.134   0.000   0.140
   40        0.006   0.116   0.000   0.122
   41        0.009   0.042   0.000   0.050
   42        0.008   0.043   0.000   0.051
   43        0.012   0.130   0.000   0.142
   44        0.012   0.131   0.000   0.143
   45        0.006   0.134   0.000   0.140
   46        0.006   0.116   0.000   0.122
   47        0.006   0.134   0.000   0.140
   48        0.006   0.117   0.000   0.123
   49        0.008   0.042   0.000   0.050
   50        0.008   0.043   0.000   0.051
   51        0.012   0.131   0.000   0.142
   52        0.012   0.131   0.000   0.143
   53        0.006   0.134   0.000   0.140
   54        0.006   0.116   0.000   0.122
   55        0.006   0.134   0.000   0.140
   56        0.006   0.116   0.000   0.122
   57        0.008   0.041   0.000   0.050
   58        0.008   0.043   0.000   0.051
   59        0.012   0.130   0.000   0.142
   60        0.012   0.131   0.000   0.143
   61        0.006   0.134   0.000   0.141
   62        0.006   0.118   0.000   0.124
   63        0.006   0.135   0.000   0.141
   64        0.006   0.118   0.000   0.124
   65        0.009   0.043   0.000   0.051
   66        0.009   0.043   0.000   0.051
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.135   0.000   0.141
   70        0.006   0.117   0.000   0.123
   71        0.006   0.134   0.000   0.141
   72        0.006   0.118   0.000   0.124
   73        0.009   0.043   0.000   0.051
   74        0.009   0.042   0.000   0.051
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.134   0.000   0.141
   78        0.006   0.118   0.000   0.124
   79        0.006   0.134   0.000   0.141
   80        0.006   0.117   0.000   0.123
   81        0.009   0.042   0.000   0.051
   82        0.009   0.043   0.000   0.051
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.134   0.000   0.140
   86        0.006   0.117   0.000   0.123
   87        0.006   0.134   0.000   0.140
   88        0.006   0.116   0.000   0.122
   89        0.008   0.043   0.000   0.051
   90        0.008   0.042   0.000   0.050
   91        0.012   0.131   0.000   0.143
   92        0.012   0.130   0.000   0.142
   93        0.006   0.134   0.000   0.140
   94        0.006   0.116   0.000   0.122
   95        0.006   0.134   0.000   0.140
   96        0.006   0.116   0.000   0.122
   97        0.008   0.043   0.000   0.051
   98        0.008   0.041   0.000   0.050
   99        0.012   0.131   0.000   0.143
  100        0.012   0.130   0.000   0.142
  101        0.006   0.134   0.000   0.140
  102        0.006   0.116   0.000   0.122
  103        0.006   0.134   0.000   0.140
  104        0.006   0.116   0.000   0.122
  105        0.008   0.043   0.000   0.051
  106        0.009   0.042   0.000   0.050
  107        0.012   0.131   0.000   0.143
  108        0.012   0.130   0.000   0.142
  109        0.006   0.134   0.000   0.140
  110        0.006   0.116   0.000   0.122
  111        0.006   0.134   0.000   0.140
  112        0.006   0.117   0.000   0.122
  113        0.009   0.042   0.000   0.050
  114        0.008   0.043   0.000   0.051
  115        0.012   0.130   0.000   0.142
  116        0.012   0.131   0.000   0.143
  117        0.006   0.134   0.000   0.140
  118        0.006   0.116   0.000   0.122
  119        0.006   0.134   0.000   0.140
  120        0.006   0.117   0.000   0.123
  121        0.008   0.042   0.000   0.050
  122        0.008   0.043   0.000   0.051
  123        0.012   0.131   0.000   0.142
  124        0.012   0.131   0.000   0.143
  125        0.006   0.134   0.000   0.140
  126        0.006   0.116   0.000   0.122
  127        0.006   0.134   0.000   0.140
  128        0.006   0.116   0.000   0.122
  129        0.008   0.041   0.000   0.050
  130        0.008   0.043   0.000   0.051
  131        0.012   0.130   0.000   0.142
  132        0.012   0.131   0.000   0.143
  133        0.006   0.134   0.000   0.141
  134        0.006   0.118   0.000   0.124
  135        0.006   0.135   0.000   0.141
  136        0.006   0.118   0.000   0.124
  137        0.009   0.043   0.000   0.051
  138        0.009   0.043   0.000   0.051
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.135   0.000   0.141
  142        0.006   0.117   0.000   0.123
  143        0.006   0.134   0.000   0.141
  144        0.006   0.118   0.000   0.124
  145        0.009   0.043   0.000   0.051
  146        0.009   0.042   0.000   0.051
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.134   0.000   0.141
  150        0.006   0.118   0.000   0.124
  151        0.006   0.134   0.000   0.141
  152        0.006   0.117   0.000   0.123
  153        0.009   0.042   0.000   0.051
  154        0.009   0.043   0.000   0.051
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.134   0.000   0.140
  158        0.006   0.117   0.000   0.123
  159        0.006   0.134   0.000   0.140
  160        0.006   0.116   0.000   0.122
  161        0.008   0.043   0.000   0.051
  162        0.008   0.042   0.000   0.050
  163        0.012   0.131   0.000   0.143
  164        0.012   0.130   0.000   0.142
  165        0.006   0.134   0.000   0.140
  166        0.006   0.116   0.000   0.122
  167        0.006   0.134   0.000   0.140
  168        0.006   0.116   0.000   0.122
  169        0.008   0.043   0.000   0.051
  170        0.008   0.041   0.000   0.050
  171        0.012   0.131   0.000   0.143
  172        0.012   0.130   0.000   0.142
  173        0.006   0.134   0.000   0.140
  174        0.006   0.116   0.000   0.122
  175        0.006   0.134   0.000   0.140
  176        0.006   0.116   0.000   0.122
  177        0.008   0.043   0.000   0.051
  178        0.009   0.042   0.000   0.050
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.142
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.285  18.616 116.053 136.953

    CHARGE:  cpu time      0.1256: real time      0.1256
    FORLOC:  cpu time      0.0236: real time      0.0236
    FORNL :  cpu time      1.0145: real time      1.0151
    STRESS:  cpu time      7.2824: real time      7.2866
    FORCOR:  cpu time      1.1223: real time      1.1228
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.52146  3259.52146  3259.52146
  Ewald  -23246.65184-17300.11500-19533.31569    -0.64090     0.09574  1266.62858
  Hartree  8162.07569 10855.70550 10088.01375    -0.32988     0.07519   603.98379
  E(xc)   -6626.75447 -6634.20175 -6630.29505     0.00147     0.00073     3.08487
  Local   -3924.26359-12437.97858 -9498.62019     0.94749    -0.17817 -1916.05666
  n-local -2851.60194 -2775.20151 -2812.03998    -0.01652     0.00209    -1.15805
  augment  2453.66676  2407.11411  2427.13175     0.00262     0.00191    -2.59236
  Kinetic 22771.62855 22626.07392 22699.36618     0.01479     0.00865    45.51596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.37939     0.91815    -0.23777    -0.02093     0.00614    -0.59386
  in kB      -1.42086     0.54827    -0.14199    -0.01250     0.00366    -0.35463
  external pressure =       -0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2683.03
      direct lattice vectors                 reciprocal lattice vectors
    11.404933374  0.000006812  0.432453693     0.087796663 -0.000000059 -0.003041007
     0.000008675 16.093503377 -0.000061943    -0.000000046  0.062136875  0.000000236
     0.506982167 -0.000055182 14.637042241    -0.002593966  0.000000265  0.068409661

  length of vectors
    11.413129346 16.093503377 14.645819762     0.087849313  0.062136875  0.068458822


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.183E+02 0.178E+02   0.303E+02 -.177E+02 -.173E+02   0.217E+01 -.571E+00 -.468E+00   -.377E-02 -.436E-03 -.443E-02
   -.328E+02 -.179E+02 0.182E+02   0.307E+02 0.174E+02 -.177E+02   0.219E+01 0.567E+00 -.467E+00   -.430E-02 -.455E-02 -.345E-03
   -.325E+02 0.183E+02 0.176E+02   0.304E+02 -.177E+02 -.172E+02   0.217E+01 -.571E+00 -.460E+00   0.196E-02 -.476E-02 -.271E-02
   -.331E+02 -.173E+02 0.186E+02   0.310E+02 0.167E+02 -.181E+02   0.219E+01 0.563E+00 -.471E+00   -.419E-02 -.390E-02 -.327E-02
   -.320E+02 0.184E+02 0.180E+02   0.300E+02 -.179E+02 -.176E+02   0.216E+01 -.568E+00 -.473E+00   0.360E-03 0.964E-04 0.936E-03
   -.329E+02 -.175E+02 0.179E+02   0.309E+02 0.170E+02 -.175E+02   0.218E+01 0.563E+00 -.456E+00   0.113E-02 -.179E-02 -.643E-03
   -.319E+02 0.175E+02 0.187E+02   0.299E+02 -.169E+02 -.182E+02   0.217E+01 -.587E+00 -.501E+00   -.192E-02 -.333E-02 0.683E-03
   -.318E+02 -.176E+02 0.181E+02   0.297E+02 0.169E+02 -.176E+02   0.217E+01 0.585E+00 -.487E+00   -.162E-02 0.417E-02 -.339E-02
   -.321E+02 0.177E+02 0.181E+02   0.301E+02 -.170E+02 -.177E+02   0.217E+01 -.597E+00 -.491E+00   -.990E-04 0.537E-03 -.374E-02
   -.320E+02 -.176E+02 0.187E+02   0.300E+02 0.169E+02 -.182E+02   0.217E+01 0.588E+00 -.501E+00   -.257E-02 0.262E-02 0.383E-03
   -.318E+02 0.175E+02 0.181E+02   0.298E+02 -.169E+02 -.177E+02   0.217E+01 -.586E+00 -.488E+00   -.165E-02 -.443E-02 -.325E-02
   -.321E+02 -.177E+02 0.181E+02   0.301E+02 0.171E+02 -.177E+02   0.217E+01 0.597E+00 -.491E+00   0.580E-03 -.113E-02 -.337E-02
   -.331E+02 0.173E+02 0.185E+02   0.310E+02 -.167E+02 -.181E+02   0.219E+01 -.562E+00 -.469E+00   -.407E-02 0.316E-02 -.328E-02
   -.320E+02 -.184E+02 0.180E+02   0.300E+02 0.178E+02 -.176E+02   0.216E+01 0.570E+00 -.473E+00   0.841E-03 -.204E-03 0.396E-03
   -.329E+02 0.176E+02 0.179E+02   0.309E+02 -.170E+02 -.175E+02   0.218E+01 -.563E+00 -.456E+00   0.125E-02 0.224E-02 -.442E-03
   -.324E+02 -.182E+02 0.178E+02   0.304E+02 0.176E+02 -.174E+02   0.217E+01 0.568E+00 -.468E+00   -.371E-02 0.175E-02 -.426E-02
   -.328E+02 0.180E+02 0.181E+02   0.307E+02 -.174E+02 -.176E+02   0.219E+01 -.567E+00 -.467E+00   -.469E-02 0.462E-02 -.635E-03
   -.325E+02 -.183E+02 0.177E+02   0.304E+02 0.177E+02 -.172E+02   0.217E+01 0.572E+00 -.462E+00   0.237E-02 0.541E-02 -.171E-02
   -.324E+02 0.183E+02 0.178E+02   0.303E+02 -.177E+02 -.173E+02   0.217E+01 -.570E+00 -.468E+00   -.319E-02 -.829E-03 -.451E-02
   -.328E+02 -.179E+02 0.181E+02   0.307E+02 0.174E+02 -.177E+02   0.219E+01 0.567E+00 -.467E+00   -.463E-02 -.429E-02 -.547E-03
   -.325E+02 0.183E+02 0.176E+02   0.304E+02 -.177E+02 -.172E+02   0.217E+01 -.571E+00 -.460E+00   0.224E-02 -.506E-02 -.242E-02
   -.331E+02 -.173E+02 0.186E+02   0.310E+02 0.167E+02 -.181E+02   0.219E+01 0.564E+00 -.471E+00   -.386E-02 -.369E-02 -.346E-02
   -.320E+02 0.184E+02 0.180E+02   0.300E+02 -.178E+02 -.176E+02   0.216E+01 -.568E+00 -.474E+00   0.729E-03 0.632E-04 0.990E-03
   -.329E+02 -.175E+02 0.180E+02   0.309E+02 0.170E+02 -.175E+02   0.218E+01 0.563E+00 -.456E+00   0.165E-02 -.150E-02 -.280E-03
   -.319E+02 0.175E+02 0.187E+02   0.299E+02 -.169E+02 -.182E+02   0.217E+01 -.587E+00 -.501E+00   -.120E-02 -.355E-02 0.794E-03
   -.317E+02 -.176E+02 0.181E+02   0.297E+02 0.169E+02 -.176E+02   0.217E+01 0.586E+00 -.487E+00   -.108E-02 0.409E-02 -.389E-02
   -.321E+02 0.177E+02 0.181E+02   0.301E+02 -.171E+02 -.177E+02   0.217E+01 -.597E+00 -.491E+00   0.486E-03 0.914E-03 -.440E-02
   -.320E+02 -.176E+02 0.187E+02   0.300E+02 0.169E+02 -.182E+02   0.217E+01 0.588E+00 -.501E+00   -.164E-02 0.319E-02 0.523E-03
   -.317E+02 0.175E+02 0.181E+02   0.297E+02 -.168E+02 -.177E+02   0.217E+01 -.585E+00 -.489E+00   -.474E-03 -.492E-02 -.306E-02
   -.321E+02 -.177E+02 0.181E+02   0.300E+02 0.171E+02 -.177E+02   0.217E+01 0.597E+00 -.491E+00   0.964E-03 -.887E-03 -.361E-02
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   0.886E+02 -.101E+03 0.633E+02   -.115E+03 0.105E+03 -.785E+02   0.265E+02 -.481E+01 0.152E+02   -.839E-03 -.370E-02 0.416E-03
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 -----------------------------------------------------------------------------------------------
   -.109E+03 0.276E-01 0.128E+03   -.164E-11 -.412E-12 -.346E-12   0.108E+03 -.232E-01 -.132E+03   -.317E-01 -.221E-03 -.375E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59273      3.59515      2.21069         0.002347      0.047554      0.021802
      4.52598      1.77317      4.75293         0.020837     -0.027805      0.029985
      1.76002      3.59368      7.09043         0.008053      0.039255      0.001664
      4.69420      1.77315      9.63295         0.017593     -0.044793      0.015786
      1.93061      3.59467     11.96845         0.000554      0.055141     -0.006148
      4.86273      1.77457     14.51296         0.037152     -0.033623      0.017038
      1.59325      8.95221      2.20801         0.013225      0.083772      0.003988
      4.52825      7.14132      4.75668         0.026380     -0.069845      0.011502
      1.76192      8.95187      7.08793         0.018658      0.067363      0.003594
      4.69799      7.14125      9.63481         0.015479     -0.082975      0.004391
      1.93053      8.95197     11.96706         0.026350      0.073512      0.007523
      4.86675      7.14144     14.51477         0.015579     -0.067185     -0.000369
      1.58953     14.32035      2.20653         0.017815      0.050385      0.015422
      4.52842     12.49873      4.75807        -0.000806     -0.056146     -0.003583
      1.75800     14.31901      7.08641         0.038091      0.034119      0.018242
      4.69730     12.49837      9.63738         0.008026     -0.054111      0.021035
      1.92835     14.32038     11.96345         0.022953      0.030507      0.028186
      4.86490     12.49970     14.51702         0.002143     -0.041995     -0.003308
      7.29522      3.59511      2.42692         0.000332      0.048878      0.022268
     10.22843      1.77317      4.96911         0.021090     -0.027686      0.031111
      7.46257      3.59368      7.30674         0.006149      0.038687      0.000599
     10.39673      1.77316      9.84916         0.015848     -0.045221      0.016248
      7.63306      3.59463     12.18466         0.000580      0.057664     -0.006962
     10.56522      1.77460     14.72923         0.034420     -0.033425      0.016094
      7.29575      8.95219      2.42416         0.011272      0.082882      0.005529
     10.23079      7.14132      4.97284         0.023673     -0.069002      0.011693
      7.46444      8.95188      7.30409         0.017107      0.067137      0.005163
     10.40055      7.14128      9.85108         0.012247     -0.083607      0.003352
      7.63312      8.95196     12.18331         0.021931      0.073468      0.005734
     10.56931      7.14150     14.73095         0.013203     -0.068727      0.000314
      7.29209     14.32029      2.42282         0.016239      0.048899      0.014248
     10.23087     12.49874      4.97434         0.000848     -0.056208     -0.004343
      7.46048     14.31894      7.30264         0.038128      0.035824      0.018143
     10.39982     12.49836      9.85352         0.005910     -0.053933      0.022856
      7.63082     14.32043     12.17971         0.021772      0.029956      0.027939
     10.56743     12.49967     14.73324         0.000867     -0.041965     -0.002819
      1.47480      3.71197      3.99058         0.054418     -0.007857     -0.085712
      1.57584      1.85642      1.83839         0.013268      0.011752     -0.009779
      4.23431      1.65425      1.65339         0.075638      0.013734     -0.061486
      4.51836      3.51159      4.37935         0.048628      0.027859      0.009236
     11.40070      0.52120      4.59127        -0.032303      0.007791     -0.006562
      2.76984      4.84314      1.82575        -0.050825     -0.003061      0.008673
      0.13418      4.20792      1.37545        -0.012661     -0.000048     -0.009071
      3.06860      1.16078      3.91884        -0.043571      0.012171      0.041636
      1.64092      3.70806      8.87001         0.051534     -0.006254     -0.085155
      1.74456      1.85480      6.71364         0.031475      0.020646      0.000672
      4.40448      1.65309      6.52966         0.058925      0.007636     -0.033696
      4.68404      3.51193      9.26169         0.044540      0.023432      0.001634
     11.56909      0.52055      9.46914        -0.050905      0.021353     -0.001451
      2.93763      4.84190      6.70557        -0.049390      0.006593      0.019455
      0.30138      4.20662      6.25471        -0.011381      0.002197     -0.004752
      3.23653      1.16266      8.79713        -0.032035      0.013630      0.000681
      1.81264      3.71186     13.74737         0.054815     -0.014016     -0.069374
      1.91613      1.85570     11.59412        -0.000935      0.032194     -0.013205
      4.57366      1.65300     11.40975         0.088681      0.012448     -0.048259
      4.85573      3.51461     14.13799         0.040775     -0.020349      0.016996
     11.74010      0.52262     14.34892        -0.068405      0.012228      0.013204
      3.10831      4.84289     11.58383        -0.056132     -0.000335      0.010885
      0.47102      4.20848     11.13366        -0.002764     -0.005484     -0.003400
      3.40589      1.16318     13.67606        -0.023969      0.013675      0.042604
      1.47393      9.06645      3.98614         0.067730     -0.017483     -0.044597
      1.58283      7.21560      1.83628        -0.012860     -0.013932     -0.013191
      4.24034      7.02710      1.65675         0.065029      0.014141     -0.062612
      4.51810      8.87808      4.38381        -0.000912      0.010949     -0.012350
     11.40723      5.89145      4.59593        -0.038856     -0.000895     -0.003009
      2.76813     10.20367      1.83040        -0.043674     -0.011776     -0.007536
      0.13926      9.57686      1.37457        -0.034874     -0.016892     -0.012737
      3.07692      6.51650      3.92113        -0.051824      0.011446      0.019005
      1.64265      9.06622      8.86713         0.064265     -0.015084     -0.065538
      1.74893      7.21351      6.71479         0.023683      0.010026      0.008679
      4.40868      7.02707      6.53479         0.037986      0.003383     -0.026246
      4.68736      8.87758      9.26283        -0.006551      0.022223     -0.012045
     11.57533      5.88993      9.47352        -0.040731      0.009529     -0.009682
      2.93908     10.20246      6.70957        -0.058041     -0.035173      0.004950
      0.30940      9.57612      6.25176        -0.023492     -0.020576      0.025322
      3.24422      6.51671      8.80154        -0.040863      0.014344     -0.015216
      1.81104      9.06629     13.74503         0.037903     -0.003277     -0.023486
      1.92023      7.21529     11.59443        -0.001934     -0.012545     -0.012852
      4.57848      7.02704     11.41276         0.067860      0.017892     -0.040889
      4.85359      8.87964     14.14130         0.028073     -0.005663      0.008452
     11.74640      5.89107     14.35247        -0.055926      0.033917      0.004812
      3.10694     10.20201     11.58993        -0.040081      0.000303     -0.001607
      0.47921      9.57694     11.13152        -0.052214     -0.012563      0.016190
      3.41417      6.51704     13.67859        -0.023184      0.020370      0.021406
      1.46890     14.44057      3.98333         0.086045     -0.012142     -0.047117
      1.57951     12.58170      1.83490         0.043182     -0.023829      0.001653
      4.23890     12.38507      1.65924         0.049922      0.006875     -0.078121
      4.51379     14.23772      4.38398        -0.002456     -0.033063     -0.013545
     11.40863     11.25059      4.58974        -0.055590     -0.000127      0.010984
      2.76208     15.57286      1.82608        -0.052735     -0.021300      0.000693
      0.13193     14.93129      1.37076        -0.032076     -0.014546      0.000343
      3.06893     11.88477      3.92316        -0.002270      0.007169     -0.003733
      1.63660     14.43944      8.86379         0.077726     -0.014405     -0.059627
      1.75101     12.57914      6.71145         0.040736      0.016777      0.016072
      4.41047     12.38150      6.53708         0.054771      0.015207     -0.071520
      4.68078     14.23714      9.26536         0.008713     -0.014591     -0.011294
     11.57726     11.25028      9.46843        -0.055538      0.003985      0.010934
      2.93293     15.57081      6.70594        -0.065894     -0.013455      0.012462
      0.30123     14.93042      6.24966        -0.027160     -0.012191      0.042531
      3.23885     11.88538      8.80209        -0.012427      0.000951     -0.010703
      1.80679     14.44056     13.74011         0.056298     -0.007778     -0.030381
      1.92080     12.58209     11.58932         0.050194     -0.029736      0.010184
      4.57974     12.38140     11.41727         0.052654      0.007939     -0.085265
      4.84927     14.23836     14.14065         0.033688     -0.014443      0.000919
     11.74468     11.25148     14.34812        -0.045727     -0.007473      0.016682
      3.10078     15.57233     11.58526        -0.034239     -0.014215     -0.006642
      0.47105     14.93314     11.12959        -0.044753     -0.012570      0.035474
      3.40607     11.88673     13.68129        -0.010658     -0.001090     -0.005279
      7.17727      3.71193      4.20682         0.053897     -0.007863     -0.085341
      7.27837      1.85644      2.05466         0.011631      0.011162     -0.010693
      9.93676      1.65420      1.86965         0.076294      0.013947     -0.062242
     10.22087      3.51155      4.59551         0.048365      0.028845      0.008761
      5.69824      0.52114      4.37508        -0.032990      0.009560     -0.006870
      8.47226      4.84310      2.04199        -0.050117     -0.002379      0.008374
      5.83663      4.20790      1.59166        -0.011626     -0.000582     -0.009264
      8.77110      1.16072      4.13507        -0.044451      0.011911      0.040130
      7.34342      3.70807      9.08625         0.052209     -0.006523     -0.084220
      7.44702      1.85488      6.92988         0.031885      0.019223      0.000733
     10.10698      1.65308      6.74586         0.056879      0.006741     -0.032784
     10.38653      3.51190      9.47791         0.043399      0.023775      0.001173
      5.86662      0.52056      9.25286        -0.051417      0.020853     -0.000826
      8.64007      4.84186      6.92184        -0.047846      0.007231      0.018490
      6.00388      4.20661      6.47102        -0.011142      0.002160     -0.003944
      8.93899      1.16262      9.01336        -0.031352      0.013958      0.001070
      7.51513      3.71189     13.96350         0.054445     -0.014047     -0.067928
      7.61849      1.85576     11.81031         0.000375      0.029508     -0.013365
     10.27614      1.65304     11.62598         0.087253      0.011892     -0.048412
     10.55819      3.51464     14.35429         0.040364     -0.020535      0.016884
      6.03771      0.52261     14.13274        -0.068831      0.009791      0.014378
      8.81081      4.84283     11.80009        -0.056220      0.001353      0.011046
      6.17346      4.20854     11.34991        -0.002318     -0.005645     -0.004141
      9.10826      1.16324     13.89226        -0.022227      0.014420      0.043783
      7.17642      9.06639      4.20232         0.065794     -0.016280     -0.044646
      7.28525      7.21559      2.05250        -0.013238     -0.014324     -0.013576
      9.94275      7.02714      1.87298         0.064617      0.013692     -0.063727
     10.22063      8.87811      4.60004        -0.002935      0.009952     -0.013246
      5.70481      5.89145      4.37969        -0.040088     -0.002397     -0.001258
      8.47063     10.20359      2.04661        -0.042883     -0.012337     -0.008485
      5.84165      9.57688      1.59081        -0.033810     -0.016965     -0.013057
      8.77938      6.51655      4.13733        -0.051387      0.011437      0.018700
      7.34519      9.06624      9.08331         0.061573     -0.013994     -0.064234
      7.45140      7.21359      6.93100         0.025467      0.007115      0.008613
     10.11123      7.02707      6.75098         0.036987      0.002827     -0.026088
     10.38983      8.87761      9.47911        -0.007213      0.021713     -0.012365
      5.87280      5.88989      9.25727        -0.040675      0.010644     -0.009975
      8.64148     10.20245      6.92582        -0.056252     -0.034849      0.003650
      6.01189      9.57610      6.46805        -0.024466     -0.020013      0.018932
      8.94664      6.51672      9.01780        -0.038824      0.014683     -0.017966
      7.51349      9.06627     13.96122         0.037618     -0.002985     -0.022140
      7.62271      7.21536     11.81062        -0.001695     -0.014162     -0.013040
     10.28100      7.02705     11.62905         0.066866      0.017328     -0.041060
     10.55619      8.87968     14.35753         0.025143     -0.006299      0.007357
      6.04393      5.89106     14.13627        -0.056242      0.034340      0.004730
      8.80938     10.20195     11.80620        -0.038542      0.002373     -0.002188
      6.18162      9.57695     11.34781        -0.050527     -0.013083      0.015612
      9.11659      6.51703     13.89481        -0.021650      0.021258      0.022786
      7.17128     14.44060      4.19958         0.089592     -0.013959     -0.048050
      7.28200     12.58165      2.05113         0.045838     -0.024956      0.002709
      9.94147     12.38499      1.87555         0.049699      0.006889     -0.079842
     10.21617     14.23772      4.60017         0.000200     -0.031115     -0.012556
      5.70608     11.25038      4.37362        -0.055817      0.010565      0.006872
      8.46450     15.57287      2.04235        -0.052127     -0.022710     -0.000376
      5.83441     14.93123      1.58696        -0.030525     -0.015451      0.006377
      8.77144     11.88472      4.13944        -0.003498      0.006363     -0.005999
      7.33906     14.43940      9.08004         0.077153     -0.014164     -0.059829
      7.45359     12.57905      6.92769         0.037092      0.019174      0.014602
     10.11293     12.38148      6.75332         0.055251      0.015042     -0.071338
     10.38327     14.23714      9.48155         0.009259     -0.014409     -0.011105
      5.87478     11.25029      9.25218        -0.056350      0.004694      0.011390
      8.63543     15.57082      6.92214        -0.067177     -0.015168      0.012558
      6.00367     14.93047      6.46597        -0.026527     -0.012666      0.039673
      8.94131     11.88534      9.01823        -0.011116      0.001617     -0.008264
      7.50928     14.44058     13.95632         0.057415     -0.008269     -0.029723
      7.62332     12.58219     11.80560         0.049362     -0.030824      0.009427
     10.28222     12.38138     11.63352         0.052081      0.007679     -0.087462
     10.55170     14.23838     14.35688         0.033020     -0.015373      0.000646
      6.04213     11.25155     14.13183        -0.044928     -0.010835      0.017770
      8.80324     15.57229     11.80154        -0.033186     -0.011630     -0.007159
      6.17351     14.93317     11.34584        -0.044532     -0.012533      0.035142
      9.10852     11.88671     13.89748        -0.009320     -0.000978     -0.004066
     11.53391      4.35521      5.09000        -0.033231     -0.019552      0.050624
      2.89049      1.01373      2.32469        -0.017798     -0.014114     -0.000558
     11.70105      4.35439      9.96885        -0.017677     -0.019200      0.075508
      3.05998      1.01358      7.20147        -0.018607     -0.028912      0.030209
     11.87250      4.35547     14.84779        -0.030465     -0.008285      0.049796
      3.23015      1.01376     12.08153        -0.028468     -0.016617      0.024704
     11.53801      9.71501      5.08822        -0.028001      0.078075      0.025475
      2.89900      6.37787      2.32553        -0.002214     -0.062586      0.018741
     11.70622      9.71549      9.96828        -0.005054      0.063282      0.018923
      3.06718      6.37731      7.20490        -0.017325     -0.054258      0.020519
     11.87444      9.71617     14.84737        -0.020159      0.049622      0.025019
      3.23773      6.37838     12.08246        -0.027853     -0.077204      0.030288
     11.53017     15.07970      5.08768        -0.026305      0.019978      0.018085
      2.89393     11.73921      2.32590        -0.016360      0.014303      0.073249
     11.69779     15.07980      9.96769        -0.016761      0.015482      0.006559
      3.06521     11.73806      7.20485        -0.030350      0.006624      0.053154
     11.86710     15.07983     14.84456        -0.015978      0.032147      0.027671
      3.23368     11.73824     12.08410        -0.032650      0.019023      0.050454
      5.83144      4.35514      4.87391        -0.032991     -0.015748      0.047393
      8.59292      1.01368      2.54088        -0.018926     -0.012752      0.003354
      5.99864      4.35440      9.75261        -0.020408     -0.019943      0.076767
      8.76240      1.01354      7.41771        -0.016327     -0.027393      0.029425
      6.17004      4.35545     14.63153        -0.030881     -0.008596      0.050255
      8.93255      1.01380     12.29773        -0.028062     -0.016771      0.024161
      5.83551      9.71518      4.87187        -0.026622      0.063168      0.033902
      8.60140      6.37783      2.54172        -0.000870     -0.061650      0.019614
      6.00373      9.71552      9.75208        -0.002692      0.060887      0.018556
      8.76969      6.37726      7.42103        -0.018198     -0.050470      0.025094
      6.17198      9.71615     14.63114        -0.023725      0.050825      0.023540
      8.94017      6.37839     12.29869        -0.026855     -0.078813      0.029476
      5.82774     15.07965      4.87139        -0.027139      0.022380      0.024699
      8.59652     11.73904      2.54212        -0.018517      0.019142      0.075058
      5.99529     15.07979      9.75147        -0.015410      0.016909      0.006254
      8.76766     11.73805      7.42103        -0.027684      0.005320      0.054222
      6.16474     15.07972     14.62851        -0.017861      0.036620      0.020954
      8.93611     11.73820     12.30029        -0.030920      0.020366      0.050722
 -----------------------------------------------------------------------------------
    total drift:                               -0.218747      0.004110     -4.488215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.08603835 eV

  energy  without entropy=    -2068.08603835  energy(sigma->0) =    -2068.08603835

 d Force = 0.1242578E-02[-0.379E-03, 0.286E-02]  d Energy = 0.5803963E-03 0.662E-03
 d Force =-0.2088054E+01[-0.211E+01,-0.207E+01]  d Ewald  =-0.3253379E+00-0.176E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8711: real time      2.8726


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.0946
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23602.73 KBytes
  max/ min on nodes  :       5900.92       5900.36

    ORTHCH:  cpu time      0.9175: real time      0.9183
     LOOP+:  cpu time    102.7867: real time    102.9896


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1954: real time      1.1964
    SETDIJ:  cpu time      1.7555: real time      1.7561
     EDDAV:  cpu time     12.8730: real time     12.8813
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.3627: real time      0.3632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.1892: real time     16.1996

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6739340E-02  (-0.9473738E+00)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.4232495 magnetization     101.0576220

 Broyden mixing:
  rms(total) = 0.12822E+00    rms(broyden)= 0.12797E+00
  rms(prec ) = 0.13102E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29115.19400931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.45112457
  PAW double counting   =    190069.23313700  -190943.79945751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7939.34466658
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.07938558 eV

  energy without entropy =    -2068.07938558  energy(sigma->0) =    -2068.07938558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1386
    SETDIJ:  cpu time      1.8707: real time      1.8716
    EDDIAG:  cpu time      2.4447: real time      2.4461
  RMM-DIIS:  cpu time      8.4558: real time      8.4635
    ORTHCH:  cpu time      0.7261: real time      0.7261
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3656: real time      0.3660
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9869: real time     15.0141

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) :-0.1657685E-01  (-0.1853378E-01)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.3506129 magnetization     101.0512696

 Broyden mixing:
  rms(total) = 0.93788E-01    rms(broyden)= 0.93759E-01
  rms(prec ) = 0.95531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5468
  0.5468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29111.31659222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.11514831
  PAW double counting   =    189907.25249176  -190782.20149010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.52000643
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09596243 eV

  energy without entropy =    -2068.09596243  energy(sigma->0) =    -2068.09596243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1388
    SETDIJ:  cpu time      1.7653: real time      1.7662
    EDDIAG:  cpu time      2.4398: real time      2.4412
  RMM-DIIS:  cpu time      8.6362: real time      8.6438
    ORTHCH:  cpu time      0.7442: real time      0.7442
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3591: real time      0.3599
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0686: real time     15.0966

 eigenvalue-minimisations  :  3689
 total energy-change (2. order) :-0.5474900E-02  (-0.4057408E-02)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.4621299 magnetization     101.0318988

 Broyden mixing:
  rms(total) = 0.65074E-01    rms(broyden)= 0.65054E-01
  rms(prec ) = 0.66843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.8065  0.4143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29109.59288780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.07644278
  PAW double counting   =    189872.47378004  -190747.07884995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.55440865
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10143733 eV

  energy without entropy =    -2068.10143733  energy(sigma->0) =    -2068.10143733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1199: real time      1.1374
    SETDIJ:  cpu time      1.7576: real time      1.7584
    EDDIAG:  cpu time      2.4717: real time      2.4742
  RMM-DIIS:  cpu time      8.8078: real time      8.8155
    ORTHCH:  cpu time      0.7317: real time      0.7325
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3534: real time      0.3535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.2446: real time     15.2739

 eigenvalue-minimisations  :  3786
 total energy-change (2. order) : 0.7679053E-03  (-0.7480415E-03)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.3821594 magnetization     101.0524746

 Broyden mixing:
  rms(total) = 0.39283E-01    rms(broyden)= 0.39263E-01
  rms(prec ) = 0.40495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  1.1293  0.6515  0.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29109.15456998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.88952304
  PAW double counting   =    189862.22904424  -190737.11162288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.52753009
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10066942 eV

  energy without entropy =    -2068.10066942  energy(sigma->0) =    -2068.10066942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1206: real time      1.1369
    SETDIJ:  cpu time      1.7615: real time      1.7623
    EDDIAG:  cpu time      2.4046: real time      2.4064
  RMM-DIIS:  cpu time      8.5959: real time      8.6037
    ORTHCH:  cpu time      0.7039: real time      0.7052
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3639: real time      0.3641
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9531: real time     14.9812

 eigenvalue-minimisations  :  3644
 total energy-change (2. order) : 0.5349061E-03  (-0.2418568E-03)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.4303330 magnetization     101.0439958

 Broyden mixing:
  rms(total) = 0.22586E-01    rms(broyden)= 0.22558E-01
  rms(prec ) = 0.23180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8903
  1.6646  0.9774  0.5966  0.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29108.66234362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.97678239
  PAW double counting   =    189864.00688382  -190738.74690309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.24904027
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10013452 eV

  energy without entropy =    -2068.10013452  energy(sigma->0) =    -2068.10013452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1363
    SETDIJ:  cpu time      1.7574: real time      1.7583
    EDDIAG:  cpu time      2.4270: real time      2.4289
  RMM-DIIS:  cpu time      8.1709: real time      8.1783
    ORTHCH:  cpu time      0.6926: real time      0.6932
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3560: real time      0.3560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.5290: real time     14.5536

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) : 0.3273673E-03  (-0.1070597E-03)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.4101452 magnetization     101.0498219

 Broyden mixing:
  rms(total) = 0.95321E-02    rms(broyden)= 0.94727E-02
  rms(prec ) = 0.96166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9788
  1.9702  1.3355  0.6760  0.5936  0.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29108.78159700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.93083571
  PAW double counting   =    189875.77604402  -190750.58424415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.01533197
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09980715 eV

  energy without entropy =    -2068.09980715  energy(sigma->0) =    -2068.09980715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1361: real time      1.1400
    SETDIJ:  cpu time      1.7613: real time      1.7618
    EDDIAG:  cpu time      2.3904: real time      2.3922
  RMM-DIIS:  cpu time      6.9738: real time      6.9798
    ORTHCH:  cpu time      0.7015: real time      0.7015
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.9638: real time     12.9761

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) : 0.3748493E-04  (-0.3007270E-04)
 number of electron    1296.0000164 magnetization     144.0000032
 augmentation part      230.4101452 magnetization     101.0498219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.31855877
  Ewald energy   TEWEN  =    -60080.04610708
  -Hartree energ DENC   =    -29108.82614019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94653613
  PAW double counting   =    189881.73181676  -190756.54708890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.97937971
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09976966 eV

  energy without entropy =    -2068.09976966  energy(sigma->0) =    -2068.09976966


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7142       2 -54.7119       3 -54.7140       4 -54.7138       5 -54.7136
       6 -54.7131       7 -54.7106       8 -54.7090       9 -54.7105      10 -54.7100
      11 -54.7089      12 -54.7105      13 -54.7138      14 -54.7134      15 -54.7129
      16 -54.7138      17 -54.7116      18 -54.7138      19 -54.7142      20 -54.7119
      21 -54.7140      22 -54.7140      23 -54.7135      24 -54.7132      25 -54.7104
      26 -54.7093      27 -54.7105      28 -54.7104      29 -54.7090      30 -54.7108
      31 -54.7139      32 -54.7137      33 -54.7128      34 -54.7141      35 -54.7116
      36 -54.7141      37 -76.9964      38 -76.9689      39 -76.9998      40 -76.9645
      41 -77.2640      42 -77.2525      43 -76.8976      44 -76.8960      45 -76.9968
      46 -76.9721      47 -77.0079      48 -76.9639      49 -77.2621      50 -77.2526
      51 -76.8839      52 -76.8966      53 -77.0004      54 -76.9689      55 -77.0072
      56 -76.9613      57 -77.2588      58 -77.2527      59 -76.8835      60 -76.8857
      61 -77.0026      62 -76.9728      63 -76.9905      64 -76.9715      65 -77.2560
      66 -77.2563      67 -76.8879      68 -76.8915      69 -76.9901      70 -76.9626
      71 -76.9980      72 -76.9724      73 -77.2570      74 -77.2516      75 -76.8864
      76 -76.8892      77 -76.9981      78 -76.9716      79 -77.0029      80 -76.9630
      81 -77.2529      82 -77.2550      83 -76.8915      84 -76.8854      85 -77.0069
      86 -76.9644      87 -76.9982      88 -76.9686      89 -77.2530      90 -77.2622
      91 -76.8965      92 -76.8832      93 -76.9998      94 -76.9615      95 -76.9994
      96 -76.9692      97 -77.2518      98 -77.2592      99 -76.8853     100 -76.8966
     101 -77.0070     102 -76.9637     103 -76.9969     104 -76.9734     105 -77.2530
     106 -77.2639     107 -76.8962     108 -76.8833     109 -76.9962     110 -76.9696
     111 -76.9996     112 -76.9645     113 -77.2641     114 -77.2529     115 -76.8972
     116 -76.8961     117 -76.9976     118 -76.9730     119 -77.0078     120 -76.9645
     121 -77.2613     122 -77.2531     123 -76.8839     124 -76.8964     125 -77.0007
     126 -76.9694     127 -77.0070     128 -76.9617     129 -77.2586     130 -77.2530
     131 -76.8833     132 -76.8845     133 -77.0024     134 -76.9735     135 -76.9899
     136 -76.9721     137 -77.2550     138 -77.2569     139 -76.8869     140 -76.8915
     141 -76.9893     142 -76.9632     143 -76.9972     144 -76.9734     145 -77.2563
     146 -77.2524     147 -76.8863     148 -76.8878     149 -76.9980     150 -76.9728
     151 -77.0026     152 -76.9635     153 -77.2524     154 -77.2560     155 -76.8902
     156 -76.8849     157 -77.0070     158 -76.9644     159 -76.9976     160 -76.9687
     161 -77.2530     162 -77.2625     163 -76.8960     164 -76.8836     165 -76.9998
     166 -76.9613     167 -77.0001     168 -76.9690     169 -77.2519     170 -77.2588
     171 -76.8847     172 -76.8967     173 -77.0075     174 -76.9642     175 -76.9960
     176 -76.9733     177 -77.2527     178 -77.2638     179 -76.8962     180 -76.8829
     181 -89.9468     182 -89.9418     183 -89.9464     184 -89.9393     185 -89.9360
     186 -89.9421     187 -89.9378     188 -89.9397     189 -89.9403     190 -89.9418
     191 -89.9425     192 -89.9381     193 -89.9426     194 -89.9459     195 -89.9406
     196 -89.9364     197 -89.9395     198 -89.9469     199 -89.9472     200 -89.9413
     201 -89.9463     202 -89.9396     203 -89.9361     204 -89.9427     205 -89.9374
     206 -89.9400     207 -89.9410     208 -89.9428     209 -89.9429     210 -89.9383
     211 -89.9421     212 -89.9463     213 -89.9403     214 -89.9356     215 -89.9398
     216 -89.9470



 E-fermi :   1.2075     XC(G=0): -10.3032     alpha+bet : -9.3193

 Fermi energy:         1.2074531068

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7050      1.00000
      2     -19.5541      1.00000
      3     -19.5480      1.00000
      4     -19.5343      1.00000
      5     -19.5341      1.00000
      6     -19.4610      1.00000
      7     -19.4609      1.00000
      8     -19.4108      1.00000
      9     -19.4090      1.00000
     10     -19.4048      1.00000
     11     -19.4046      1.00000
     12     -19.4043      1.00000
     13     -19.4020      1.00000
     14     -19.3878      1.00000
     15     -19.3876      1.00000
     16     -19.3808      1.00000
     17     -19.3807      1.00000
     18     -19.3448      1.00000
     19     -19.3446      1.00000
     20     -19.3202      1.00000
     21     -19.3202      1.00000
     22     -19.3124      1.00000
     23     -19.3121      1.00000
     24     -19.2840      1.00000
     25     -19.2838      1.00000
     26     -19.2769      1.00000
     27     -19.2765      1.00000
     28     -19.2620      1.00000
     29     -19.2605      1.00000
     30     -19.2567      1.00000
     31     -19.2543      1.00000
     32     -19.2417      1.00000
     33     -19.2405      1.00000
     34     -19.2371      1.00000
     35     -19.2337      1.00000
     36     -19.1928      1.00000
     37     -18.3696      1.00000
     38     -18.3663      1.00000
     39     -18.3653      1.00000
     40     -18.3609      1.00000
     41     -18.3607      1.00000
     42     -18.3578      1.00000
     43     -18.3023      1.00000
     44     -18.2918      1.00000
     45     -18.2917      1.00000
     46     -18.2901      1.00000
     47     -18.2901      1.00000
     48     -18.2886      1.00000
     49     -18.2884      1.00000
     50     -18.2852      1.00000
     51     -18.2851      1.00000
     52     -18.2703      1.00000
     53     -18.2702      1.00000
     54     -18.2683      1.00000
     55     -18.2680      1.00000
     56     -18.2540      1.00000
     57     -18.2507      1.00000
     58     -18.2235      1.00000
     59     -18.2233      1.00000
     60     -18.2154      1.00000
     61     -18.2142      1.00000
     62     -18.2136      1.00000
     63     -18.2105      1.00000
     64     -18.1794      1.00000
     65     -18.1792      1.00000
     66     -18.1583      1.00000
     67     -18.1583      1.00000
     68     -18.1160      1.00000
     69     -18.1158      1.00000
     70     -18.0900      1.00000
     71     -18.0892      1.00000
     72     -18.0828      1.00000
     73     -18.0826      1.00000
     74     -18.0605      1.00000
     75     -18.0603      1.00000
     76     -18.0588      1.00000
     77     -18.0587      1.00000
     78     -18.0500      1.00000
     79     -18.0330      1.00000
     80     -18.0251      1.00000
     81     -18.0244      1.00000
     82     -18.0232      1.00000
     83     -18.0211      1.00000
     84     -18.0143      1.00000
     85     -18.0142      1.00000
     86     -18.0085      1.00000
     87     -18.0085      1.00000
     88     -18.0075      1.00000
     89     -18.0068      1.00000
     90     -17.9982      1.00000
     91     -17.9981      1.00000
     92     -17.9966      1.00000
     93     -17.9964      1.00000
     94     -17.9954      1.00000
     95     -17.9953      1.00000
     96     -17.9877      1.00000
     97     -17.9872      1.00000
     98     -17.9809      1.00000
     99     -17.9805      1.00000
    100     -17.9794      1.00000
    101     -17.9787      1.00000
    102     -17.9768      1.00000
    103     -17.9758      1.00000
    104     -17.9757      1.00000
    105     -17.9717      1.00000
    106     -17.9715      1.00000
    107     -17.9678      1.00000
    108     -17.9653      1.00000
    109     -17.9652      1.00000
    110     -17.9650      1.00000
    111     -17.9619      1.00000
    112     -17.9617      1.00000
    113     -17.9504      1.00000
    114     -17.9488      1.00000
    115     -17.9472      1.00000
    116     -17.9450      1.00000
    117     -17.9433      1.00000
    118     -17.9421      1.00000
    119     -17.9274      1.00000
    120     -17.9273      1.00000
    121     -17.9271      1.00000
    122     -17.9269      1.00000
    123     -17.9269      1.00000
    124     -17.9248      1.00000
    125     -17.9225      1.00000
    126     -17.9218      1.00000
    127     -17.9187      1.00000
    128     -17.9175      1.00000
    129     -17.9175      1.00000
    130     -17.9165      1.00000
    131     -17.9149      1.00000
    132     -17.9149      1.00000
    133     -17.9098      1.00000
    134     -17.9083      1.00000
    135     -17.9022      1.00000
    136     -17.8931      1.00000
    137     -17.8931      1.00000
    138     -17.8895      1.00000
    139     -17.8893      1.00000
    140     -17.8844      1.00000
    141     -17.8842      1.00000
    142     -17.8794      1.00000
    143     -17.8757      1.00000
    144     -17.8440      1.00000
    145      -6.8903      1.00000
    146      -6.8901      1.00000
    147      -6.8362      1.00000
    148      -6.8352      1.00000
    149      -6.8320      1.00000
    150      -6.8319      1.00000
    151      -6.8243      1.00000
    152      -6.7772      1.00000
    153      -6.7763      1.00000
    154      -6.7755      1.00000
    155      -6.7740      1.00000
    156      -6.7387      1.00000
    157      -6.7386      1.00000
    158      -6.7284      1.00000
    159      -6.7282      1.00000
    160      -6.7276      1.00000
    161      -6.7275      1.00000
    162      -6.7199      1.00000
    163      -6.7194      1.00000
    164      -6.7184      1.00000
    165      -6.7180      1.00000
    166      -6.7037      1.00000
    167      -6.7001      1.00000
    168      -6.6846      1.00000
    169      -6.6741      1.00000
    170      -6.6740      1.00000
    171      -6.6733      1.00000
    172      -6.6732      1.00000
    173      -6.6537      1.00000
    174      -6.6536      1.00000
    175      -6.5801      1.00000
    176      -6.5800      1.00000
    177      -6.5727      1.00000
    178      -6.5727      1.00000
    179      -6.5686      1.00000
    180      -6.5666      1.00000
    181      -5.6941      1.00000
    182      -5.6941      1.00000
    183      -5.6902      1.00000
    184      -5.6899      1.00000
    185      -5.6180      1.00000
    186      -5.6138      1.00000
    187      -5.5716      1.00000
    188      -5.5699      1.00000
    189      -5.5668      1.00000
    190      -5.5659      1.00000
    191      -5.5309      1.00000
    192      -5.5308      1.00000
    193      -5.4821      1.00000
    194      -5.4821      1.00000
    195      -5.4798      1.00000
    196      -5.4790      1.00000
    197      -5.4769      1.00000
    198      -5.4768      1.00000
    199      -5.4768      1.00000
    200      -5.4748      1.00000
    201      -5.4526      1.00000
    202      -5.4525      1.00000
    203      -5.4461      1.00000
    204      -5.4458      1.00000
    205      -5.4401      1.00000
    206      -5.4378      1.00000
    207      -5.4370      1.00000
    208      -5.4352      1.00000
    209      -5.4342      1.00000
    210      -5.4314      1.00000
    211      -5.4314      1.00000
    212      -5.4301      1.00000
    213      -5.4278      1.00000
    214      -5.4141      1.00000
    215      -5.4134      1.00000
    216      -5.4131      1.00000
    217      -5.4106      1.00000
    218      -5.4104      1.00000
    219      -5.4098      1.00000
    220      -5.3779      1.00000
    221      -5.3778      1.00000
    222      -5.3757      1.00000
    223      -5.3754      1.00000
    224      -5.3714      1.00000
    225      -5.3478      1.00000
    226      -5.3477      1.00000
    227      -5.3183      1.00000
    228      -5.3141      1.00000
    229      -5.3140      1.00000
    230      -5.3113      1.00000
    231      -5.3033      1.00000
    232      -5.2975      1.00000
    233      -5.2062      1.00000
    234      -5.2016      1.00000
    235      -5.1990      1.00000
    236      -5.1914      1.00000
    237      -5.1876      1.00000
    238      -5.1774      1.00000
    239      -5.1773      1.00000
    240      -5.1752      1.00000
    241      -5.1752      1.00000
    242      -5.1360      1.00000
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    244      -5.1317      1.00000
    245      -5.1317      1.00000
    246      -5.0986      1.00000
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    248      -5.0970      1.00000
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    250      -5.0879      1.00000
    251      -5.0814      1.00000
    252      -5.0796      1.00000
    253      -5.0748      1.00000
    254      -5.0696      1.00000
    255      -5.0234      1.00000
    256      -5.0233      1.00000
    257      -5.0149      1.00000
    258      -5.0148      1.00000
    259      -4.9980      1.00000
    260      -4.9857      1.00000
    261      -4.9855      1.00000
    262      -4.9780      1.00000
    263      -4.9778      1.00000
    264      -4.9668      1.00000
    265      -4.9626      1.00000
    266      -4.9607      1.00000
    267      -4.9576      1.00000
    268      -4.9344      1.00000
    269      -4.9297      1.00000
    270      -4.9215      1.00000
    271      -4.9213      1.00000
    272      -4.9133      1.00000
    273      -4.9130      1.00000
    274      -4.9097      1.00000
    275      -4.9095      1.00000
    276      -4.8790      1.00000
    277      -4.8784      1.00000
    278      -4.8764      1.00000
    279      -4.8717      1.00000
    280      -4.8715      1.00000
    281      -4.8692      1.00000
    282      -4.8547      1.00000
    283      -4.8537      1.00000
    284      -4.7633      1.00000
    285      -4.7234      1.00000
    286      -4.7234      1.00000
    287      -4.7178      1.00000
    288      -4.7176      1.00000
    289      -4.6235      1.00000
    290      -4.6228      1.00000
    291      -4.6210      1.00000
    292      -4.6200      1.00000
    293      -4.5753      1.00000
    294      -4.5752      1.00000
    295      -4.5721      1.00000
    296      -4.5720      1.00000
    297      -4.5351      1.00000
    298      -4.5341      1.00000
    299      -4.5053      1.00000
    300      -4.5051      1.00000
    301      -4.5012      1.00000
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    303      -4.4988      1.00000
    304      -4.4954      1.00000
    305      -4.4938      1.00000
    306      -4.4911      1.00000
    307      -4.4649      1.00000
    308      -4.4649      1.00000
    309      -4.4583      1.00000
    310      -4.4583      1.00000
    311      -4.4558      1.00000
    312      -4.4557      1.00000
    313      -4.3824      1.00000
    314      -4.3788      1.00000
    315      -4.3784      1.00000
    316      -4.3710      1.00000
    317      -4.3710      1.00000
    318      -4.3504      1.00000
    319      -4.3457      1.00000
    320      -4.3034      1.00000
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 Fermi energy:         1.2074531068

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4705      1.00000
      2     -19.3154      1.00000
      3     -19.3092      1.00000
      4     -19.2976      1.00000
      5     -19.2974      1.00000
      6     -19.2202      1.00000
      7     -19.2202      1.00000
      8     -19.1693      1.00000
      9     -19.1677      1.00000
     10     -19.1661      1.00000
     11     -19.1659      1.00000
     12     -19.1631      1.00000
     13     -19.1604      1.00000
     14     -19.1404      1.00000
     15     -19.1403      1.00000
     16     -19.1332      1.00000
     17     -19.1332      1.00000
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    605       2.7217      0.00000
    606       2.7226      0.00000
    607       2.7228      0.00000
    608       2.7519      0.00000
    609       2.7520      0.00000
    610       2.7606      0.00000
    611       2.7625      0.00000
    612       2.7748      0.00000
    613       2.7882      0.00000
    614       2.7883      0.00000
    615       2.7975      0.00000
    616       2.7975      0.00000
    617       2.7976      0.00000
    618       2.7976      0.00000
    619       2.8845      0.00000
    620       2.8846      0.00000
    621       2.8849      0.00000
    622       2.8858      0.00000
    623       2.9181      0.00000
    624       2.9191      0.00000
    625       2.9438      0.00000
    626       2.9444      0.00000
    627       2.9450      0.00000
    628       2.9467      0.00000
    629       2.9520      0.00000
    630       2.9529      0.00000
    631       2.9583      0.00000
    632       3.0147      0.00000
    633       3.0147      0.00000
    634       3.0174      0.00000
    635       3.0174      0.00000
    636       3.0176      0.00000
    637       3.0189      0.00000
    638       3.0222      0.00000
    639       3.0224      0.00000
    640       3.0237      0.00000
    641       3.0238      0.00000
    642       3.0397      0.00000
    643       3.0398      0.00000
    644       3.0451      0.00000
    645       3.0480      0.00000
    646       3.1064      0.00000
    647       3.1506      0.00000
    648       3.1507      0.00000
    649       3.2332      0.00000
    650       3.2909      0.00000
    651       3.2913      0.00000
    652       3.3083      0.00000
    653       3.3132      0.00000
    654       3.3267      0.00000
    655       3.3268      0.00000
    656       3.3350      0.00000
    657       3.3352      0.00000
    658       3.3401      0.00000
    659       3.3403      0.00000
    660       3.3910      0.00000
    661       3.3911      0.00000
    662       3.3925      0.00000
    663       3.3926      0.00000
    664       3.3937      0.00000
    665       3.3958      0.00000
    666       3.3960      0.00000
    667       3.3960      0.00000
    668       3.3962      0.00000
    669       3.3987      0.00000
    670       3.4070      0.00000
    671       3.4312      0.00000
    672       3.4326      0.00000
    673       3.4370      0.00000
    674       3.4371      0.00000
    675       3.4385      0.00000
    676       3.4391      0.00000
    677       3.4637      0.00000
    678       3.4638      0.00000
    679       3.4657      0.00000
    680       3.4657      0.00000
    681       3.4741      0.00000
    682       3.4749      0.00000
    683       3.4771      0.00000
    684       3.4780      0.00000
    685       3.4794      0.00000
    686       3.4820      0.00000
    687       3.4825      0.00000
    688       3.4870      0.00000
    689       3.4871      0.00000
    690       3.4901      0.00000
    691       3.4903      0.00000
    692       3.4934      0.00000
    693       3.4934      0.00000
    694       3.5408      0.00000
    695       3.5504      0.00000
    696       3.5507      0.00000
    697       3.5723      0.00000
    698       3.5724      0.00000
    699       3.5730      0.00000
    700       3.5731      0.00000
    701       3.5839      0.00000
    702       3.5840      0.00000
    703       3.6008      0.00000
    704       3.6008      0.00000
    705       3.6023      0.00000
    706       3.6043      0.00000
    707       3.6062      0.00000
    708       3.6086      0.00000
    709       3.6281      0.00000
    710       3.6282      0.00000
    711       3.6290      0.00000
    712       3.6291      0.00000
    713       3.6402      0.00000
    714       3.6411      0.00000
    715       3.7005      0.00000
    716       3.7006      0.00000
    717       3.7007      0.00000
    718       3.7011      0.00000
    719       3.7021      0.00000
    720       3.7023      0.00000
    721       3.7030      0.00000
    722       3.7036      0.00000
    723       3.7134      0.00000
    724       3.7136      0.00000
    725       3.7509      0.00000
    726       3.7510      0.00000
    727       3.7570      0.00000
    728       3.7571      0.00000
    729       3.7621      0.00000
    730       3.7621      0.00000
    731       3.7664      0.00000
    732       3.7680      0.00000
    733       3.7693      0.00000
    734       3.7720      0.00000
    735       3.7897      0.00000
    736       3.7898      0.00000
    737       3.7911      0.00000
    738       3.7913      0.00000
    739       3.8192      0.00000
    740       3.8201      0.00000
    741       3.8223      0.00000
    742       3.8239      0.00000
    743       3.8241      0.00000
    744       3.8264      0.00000
    745       3.8303      0.00000
    746       3.8304      0.00000
    747       3.8323      0.00000
    748       3.8325      0.00000
    749       3.8615      0.00000
    750       3.8646      0.00000
    751       3.9093      0.00000
    752       3.9163      0.00000
    753       3.9183      0.00000
    754       3.9187      0.00000
    755       3.9211      0.00000
    756       3.9776      0.00000
    757       6.9904      0.00000
    758       8.0546      0.00000
    759       8.0555      0.00000
    760       8.1385      0.00000
    761       8.1399      0.00000
    762       8.7460      0.00000
    763       8.7461      0.00000
    764       8.9510      0.00000
    765       8.9519      0.00000
    766       8.9531      0.00000
    767       8.9536      0.00000
    768       9.2184      0.00000
    769       9.2184      0.00000
    770       9.3877      0.00000
    771       9.3878      0.00000
    772       9.3912      0.00000
    773       9.3912      0.00000
    774       9.5262      0.00000
    775       9.5263      0.00000
    776       9.7437      0.00000
    777       9.7438      0.00000
    778       9.7465      0.00000
    779       9.7467      0.00000
    780       9.9503      0.00000
    781       9.9504      0.00000
    782       9.9514      0.00000
    783       9.9514      0.00000
    784      10.0667      0.00000
    785      10.0718      0.00000
    786      10.1008      0.00000
    787      10.1019      0.00000
    788      10.2668      0.00000
    789      10.2696      0.00000
    790      10.2718      0.00000
    791      10.2729      0.00000
    792      10.5826      0.00000
    793      10.5846      0.00000
    794      10.5854      0.00000
    795      10.5864      0.00000
    796      10.9488      0.00000
    797      10.9489      0.00000
    798      10.9508      0.00000
    799      10.9509      0.00000
    800      10.9567      0.00000
    801      11.0218      0.00000
    802      11.0274      0.00000
    803      11.0477      0.00000
    804      11.0502      0.00000
    805      11.0523      0.00000
    806      11.0542      0.00000
    807      11.0859      0.00000
    808      11.0860      0.00000
    809      11.0915      0.00000
    810      11.0916      0.00000
    811      11.1116      0.00000
    812      11.1118      0.00000
    813      11.1162      0.00000
    814      11.1163      0.00000
    815      11.1255      0.00000
    816      11.1310      0.00000
    817      11.1673      0.00000
    818      11.1686      0.00000
    819      11.2643      0.00000
    820      11.2685      0.00000
    821      11.2705      0.00000
    822      11.2707      0.00000
    823      11.3401      0.00000
    824      11.3433      0.00000
    825      11.3434      0.00000
    826      11.3753      0.00000
    827      11.3754      0.00000
    828      11.3818      0.00000
    829      11.3819      0.00000
    830      11.4099      0.00000
    831      11.4100      0.00000
    832      11.4214      0.00000
    833      11.4243      0.00000
    834      11.4267      0.00000
    835      11.4283      0.00000
    836      11.5796      0.00000
    837      11.5797      0.00000
    838      11.6046      0.00000
    839      11.6076      0.00000
    840      11.6424      0.00000
    841      11.6425      0.00000
    842      11.6459      0.00000
    843      11.6460      0.00000
    844      11.6674      0.00000
    845      11.6675      0.00000
    846      11.6820      0.00000
    847      11.6853      0.00000
    848      11.6884      0.00000
    849      11.6918      0.00000
    850      11.7492      0.00000
    851      11.7494      0.00000
    852      11.7590      0.00000
    853      11.7605      0.00000
    854      11.7708      0.00000
    855      11.7858      0.00000
    856      11.7917      0.00000
    857      11.7959      0.00000
    858      11.7961      0.00000
    859      11.8012      0.00000
    860      11.8013      0.00000
    861      11.8433      0.00000
    862      11.8435      0.00000
    863      11.8520      0.00000
    864      11.8521      0.00000
    865      11.8856      0.00000
    866      11.8869      0.00000
    867      11.9020      0.00000
    868      11.9071      0.00000
    869      11.9089      0.00000
    870      11.9098      0.00000
    871      11.9583      0.00000
    872      11.9945      0.00000
    873      11.9992      0.00000
    874      12.0754      0.00000
    875      12.0834      0.00000
    876      12.1966      0.00000
    877      12.1977      0.00000
    878      12.2082      0.00000
    879      12.2236      0.00000
    880      12.2239      0.00000
    881      12.2275      0.00000
    882      12.2277      0.00000
    883      12.2442      0.00000
    884      12.2463      0.00000
    885      12.2981      0.00000
    886      12.2982      0.00000
    887      12.4487      0.00000
    888      12.5080      0.00000
    889      12.5082      0.00000
    890      12.5338      0.00000
    891      12.5479      0.00000
    892      12.5573      0.00000
    893      12.5587      0.00000
    894      12.5596      0.00000
    895      12.6048      0.00000
    896      12.6109      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.680  -0.062  -0.102  -0.048  -0.147 -11.071  -0.060  -0.098
 -0.062 -10.957   0.037  -0.124  -0.023  -0.060 -11.339   0.036
 -0.102   0.037 -10.504   0.038   0.136  -0.098   0.036 -10.901
 -0.048  -0.124   0.038 -10.713   0.049  -0.047  -0.120   0.037
 -0.147  -0.023   0.136   0.049 -10.657  -0.142  -0.023   0.132
-11.071  -0.060  -0.098  -0.047  -0.142 -11.424  -0.058  -0.094
 -0.060 -11.339   0.036  -0.120  -0.023  -0.058 -11.683   0.034
 -0.098   0.036 -10.901   0.037   0.132  -0.094   0.034 -11.259
 -0.047  -0.120   0.037 -11.102   0.048  -0.045  -0.117   0.035
 -0.142  -0.023   0.132   0.048 -11.049  -0.138  -0.022   0.127
 -0.002   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.007   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.048   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.011  -0.006   0.010   0.010   0.062
  0.044   0.011  -0.014  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.691   0.029   0.225   0.104   0.092  -8.188   0.028   0.217
  0.029  -7.544  -0.034   0.004   0.024   0.028  -8.045  -0.033
  0.225  -0.034  -7.881  -0.003  -0.232   0.217  -0.033  -8.372
  0.104   0.004  -0.003  -7.587  -0.119   0.101   0.005  -0.003
  0.092   0.024  -0.232  -0.119  -7.695   0.089   0.024  -0.224
 -8.188   0.028   0.217   0.101   0.089  -8.642   0.027   0.210
  0.028  -8.045  -0.033   0.005   0.024   0.027  -8.504  -0.032
  0.217  -0.033  -8.372  -0.003  -0.224   0.210  -0.032  -8.821
  0.101   0.005  -0.003  -8.087  -0.115   0.098   0.005  -0.002
  0.089   0.024  -0.224  -0.115  -8.191   0.086   0.024  -0.217
  0.058  -0.015   0.005   0.023  -0.060   0.058  -0.015   0.005
  0.113  -0.030   0.009   0.044  -0.119   0.113  -0.030   0.010
 -0.008   0.027  -0.007  -0.008  -0.035  -0.006   0.025  -0.006
 -0.008  -0.011  -0.041   0.033   0.002  -0.007  -0.010  -0.037
 -0.035  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.015   0.036  -0.010  -0.010  -0.047  -0.013   0.034  -0.009
 -0.010  -0.013  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.037  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.920  -0.221   2.087  -1.636   1.812  -9.275   0.278  -1.335   1.938  -1.210  -0.680   0.111  -0.681  -0.187  -0.984   0.104
 -0.221  10.788   0.333   0.004  -1.966   0.277  -8.484  -0.397   0.069   2.041   0.178  -0.036   0.774  -0.295  -0.037  -0.113
  2.087   0.333   9.123  -2.097  -2.409  -1.333  -0.398  -8.184   1.807   1.597   0.091  -0.065  -0.003  -1.292  -0.112   0.013
 -1.636   0.004  -2.097  10.154   0.557   1.940   0.066   1.804  -8.046  -0.823  -0.458   0.043   0.031   0.530   0.745  -0.006
  1.812  -1.966  -2.409   0.557  10.025  -1.211   2.039   1.602  -0.820  -8.460   0.679  -0.072  -1.058   0.225   0.237   0.167
 -9.275   0.277  -1.333   1.940  -1.211   8.893  -0.343   0.663  -2.244   0.707   0.728  -0.138   0.693   0.170   1.087  -0.102
  0.278  -8.484  -0.398   0.066   2.039  -0.343   7.499   0.471  -0.145  -2.133  -0.184   0.042  -0.809   0.317   0.049   0.127
 -1.335  -0.397  -8.184   1.804   1.602   0.663   0.471   8.428  -1.599  -0.866  -0.106   0.062   0.033   1.414   0.020  -0.015
  1.938   0.069   1.807  -8.046  -0.820  -2.244  -0.145  -1.599   7.234   1.096   0.499  -0.068  -0.018  -0.563  -0.804   0.003
 -1.210   2.041   1.597  -0.823  -8.460   0.707  -2.133  -0.866   1.096   8.137  -0.778   0.107   1.124  -0.197  -0.325  -0.186
 -0.680   0.178   0.091  -0.458   0.679   0.728  -0.184  -0.106   0.499  -0.778   3.292  -0.615   0.078   0.040  -0.072  -0.017
  0.111  -0.036  -0.065   0.043  -0.072  -0.138   0.042   0.062  -0.068   0.107  -0.615   0.143  -0.018  -0.004   0.012   0.003
 -0.681   0.774  -0.003   0.031  -1.058   0.693  -0.809   0.033  -0.018   1.124   0.078  -0.018   0.620  -0.023   0.074  -0.103
 -0.187  -0.295  -1.292   0.530   0.225   0.170   0.317   1.414  -0.563  -0.197   0.040  -0.004  -0.023   0.509   0.062   0.004
 -0.984  -0.037  -0.112   0.745   0.237   1.087   0.049   0.020  -0.804  -0.325  -0.072   0.012   0.074   0.062   0.440  -0.012
  0.104  -0.113   0.013  -0.006   0.167  -0.102   0.127  -0.015   0.003  -0.186  -0.017   0.003  -0.103   0.004  -0.012   0.020
  0.006   0.042   0.209  -0.057  -0.018  -0.008  -0.050  -0.243   0.073   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.163  -0.005  -0.022  -0.119  -0.043  -0.191   0.001   0.025   0.137   0.064   0.018  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.641   0.013   2.736  -0.303   2.461  -5.060   0.016  -2.109   0.330  -1.958   0.012  -0.038  -0.312  -0.186  -0.197   0.035
  0.013   9.196   0.047   0.160  -0.917   0.013  -6.225  -0.061  -0.111   0.789  -0.004   0.003   0.274  -0.106  -0.062  -0.014
  2.736   0.047   5.157  -1.931  -2.966  -2.114  -0.068  -3.148   1.596   2.276  -0.075  -0.025   0.024  -0.332  -0.212   0.006
 -0.303   0.160  -1.931   8.268  -0.073   0.334  -0.113   1.590  -5.498  -0.032  -0.077  -0.037   0.013   0.278   0.210  -0.007
  2.461  -0.917  -2.966  -0.073   7.066  -1.964   0.784   2.280  -0.026  -4.596   0.053   0.066  -0.348   0.179  -0.042   0.023
 -5.060   0.013  -2.114   0.334  -1.964   3.217  -0.024   1.660  -0.282   1.550  -0.024   0.030   0.223   0.140   0.120  -0.025
  0.016  -6.225  -0.068  -0.113   0.784  -0.024   4.110   0.057   0.077  -0.637   0.007  -0.002  -0.194   0.073   0.042   0.010
 -2.109  -0.061  -3.148   1.590   2.280   1.660   0.057   1.723  -1.277  -1.790   0.058   0.015  -0.025   0.215   0.182  -0.005
  0.330  -0.111   1.596  -5.498  -0.026  -0.282   0.077  -1.277   3.566   0.038   0.040   0.026  -0.012  -0.200  -0.142   0.005
 -1.958   0.789   2.276  -0.032  -4.596   1.550  -0.637  -1.790   0.038   2.852  -0.013  -0.049   0.240  -0.139   0.048  -0.017
  0.012  -0.004  -0.075  -0.077   0.053  -0.024   0.007   0.058   0.040  -0.013  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.003  -0.025  -0.037   0.066   0.030  -0.002   0.015   0.026  -0.049   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.312   0.274   0.024   0.013  -0.348   0.223  -0.194  -0.025  -0.012   0.240  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.186  -0.106  -0.332   0.278   0.179   0.140   0.073   0.215  -0.200  -0.139   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.197  -0.062  -0.212   0.210  -0.042   0.120   0.042   0.182  -0.142   0.048  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.014   0.006  -0.007   0.023  -0.025   0.010  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.010  -0.006   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.021   0.002   0.001   0.000   0.004  -0.016   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.791   6.017   7.310
    2        0.503   0.794   6.020   7.318
    3        0.502   0.790   6.016   7.307
    4        0.503   0.793   6.019   7.315
    5        0.502   0.790   6.016   7.308
    6        0.501   0.790   6.015   7.306
    7        0.503   0.794   6.019   7.316
    8        0.503   0.794   6.020   7.317
    9        0.502   0.790   6.016   7.308
   10        0.503   0.794   6.020   7.317
   11        0.503   0.794   6.020   7.317
   12        0.502   0.790   6.016   7.308
   13        0.503   0.793   6.019   7.315
   14        0.502   0.790   6.016   7.308
   15        0.501   0.790   6.015   7.306
   16        0.502   0.791   6.017   7.311
   17        0.503   0.794   6.019   7.317
   18        0.502   0.790   6.016   7.308
   19        0.502   0.791   6.017   7.310
   20        0.503   0.794   6.020   7.317
   21        0.502   0.790   6.016   7.308
   22        0.503   0.793   6.019   7.315
   23        0.502   0.790   6.016   7.309
   24        0.501   0.790   6.015   7.306
   25        0.503   0.794   6.020   7.317
   26        0.503   0.794   6.020   7.317
   27        0.502   0.790   6.016   7.308
   28        0.503   0.794   6.020   7.317
   29        0.503   0.794   6.020   7.318
   30        0.502   0.790   6.016   7.308
   31        0.503   0.793   6.019   7.315
   32        0.502   0.790   6.016   7.308
   33        0.501   0.790   6.015   7.306
   34        0.502   0.791   6.017   7.310
   35        0.503   0.794   6.020   7.317
   36        0.502   0.790   6.016   7.308
   37        1.599   3.543   0.000   5.142
   38        1.600   3.540   0.000   5.139
   39        1.599   3.545   0.000   5.143
   40        1.600   3.539   0.000   5.139
   41        1.598   3.561   0.000   5.159
   42        1.598   3.560   0.000   5.158
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.159
   45        1.599   3.543   0.000   5.142
   46        1.600   3.540   0.000   5.140
   47        1.599   3.546   0.000   5.145
   48        1.600   3.539   0.000   5.139
   49        1.598   3.561   0.000   5.159
   50        1.598   3.560   0.000   5.158
   51        1.598   3.559   0.000   5.157
   52        1.598   3.562   0.000   5.159
   53        1.599   3.545   0.000   5.144
   54        1.600   3.539   0.000   5.139
   55        1.599   3.545   0.000   5.144
   56        1.600   3.540   0.000   5.139
   57        1.598   3.560   0.000   5.158
   58        1.598   3.560   0.000   5.158
   59        1.598   3.560   0.000   5.157
   60        1.597   3.561   0.000   5.158
   61        1.599   3.545   0.000   5.144
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.140
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.598   3.561   0.000   5.158
   68        1.598   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.142
   70        1.600   3.538   0.000   5.138
   71        1.599   3.544   0.000   5.143
   72        1.600   3.540   0.000   5.140
   73        1.598   3.560   0.000   5.158
   74        1.598   3.561   0.000   5.158
   75        1.597   3.561   0.000   5.158
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.140
   79        1.599   3.545   0.000   5.144
   80        1.600   3.538   0.000   5.138
   81        1.598   3.561   0.000   5.159
   82        1.598   3.560   0.000   5.158
   83        1.598   3.561   0.000   5.159
   84        1.597   3.561   0.000   5.158
   85        1.599   3.545   0.000   5.144
   86        1.600   3.539   0.000   5.139
   87        1.599   3.543   0.000   5.142
   88        1.600   3.539   0.000   5.139
   89        1.598   3.560   0.000   5.158
   90        1.598   3.561   0.000   5.159
   91        1.598   3.562   0.000   5.159
   92        1.598   3.560   0.000   5.157
   93        1.599   3.545   0.000   5.143
   94        1.600   3.540   0.000   5.139
   95        1.599   3.545   0.000   5.143
   96        1.600   3.540   0.000   5.140
   97        1.598   3.560   0.000   5.158
   98        1.598   3.560   0.000   5.158
   99        1.597   3.561   0.000   5.158
  100        1.598   3.561   0.000   5.159
  101        1.599   3.546   0.000   5.144
  102        1.600   3.539   0.000   5.139
  103        1.599   3.543   0.000   5.142
  104        1.600   3.540   0.000   5.140
  105        1.598   3.560   0.000   5.158
  106        1.598   3.561   0.000   5.159
  107        1.598   3.562   0.000   5.159
  108        1.598   3.559   0.000   5.157
  109        1.599   3.543   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.545   0.000   5.143
  112        1.600   3.539   0.000   5.139
  113        1.598   3.561   0.000   5.159
  114        1.598   3.560   0.000   5.158
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.159
  117        1.599   3.543   0.000   5.142
  118        1.600   3.540   0.000   5.140
  119        1.599   3.546   0.000   5.145
  120        1.600   3.539   0.000   5.139
  121        1.598   3.561   0.000   5.159
  122        1.598   3.560   0.000   5.158
  123        1.598   3.559   0.000   5.157
  124        1.598   3.562   0.000   5.159
  125        1.599   3.545   0.000   5.144
  126        1.600   3.539   0.000   5.139
  127        1.599   3.545   0.000   5.144
  128        1.600   3.540   0.000   5.139
  129        1.598   3.560   0.000   5.158
  130        1.598   3.561   0.000   5.158
  131        1.598   3.560   0.000   5.157
  132        1.597   3.560   0.000   5.158
  133        1.599   3.545   0.000   5.144
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.142
  136        1.600   3.541   0.000   5.140
  137        1.598   3.560   0.000   5.158
  138        1.598   3.560   0.000   5.158
  139        1.598   3.560   0.000   5.158
  140        1.598   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.142
  142        1.600   3.538   0.000   5.138
  143        1.599   3.544   0.000   5.143
  144        1.600   3.540   0.000   5.140
  145        1.598   3.560   0.000   5.158
  146        1.598   3.561   0.000   5.159
  147        1.598   3.561   0.000   5.158
  148        1.598   3.561   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.140
  151        1.599   3.545   0.000   5.144
  152        1.600   3.538   0.000   5.138
  153        1.598   3.561   0.000   5.159
  154        1.598   3.560   0.000   5.158
  155        1.598   3.561   0.000   5.159
  156        1.597   3.561   0.000   5.158
  157        1.599   3.545   0.000   5.144
  158        1.600   3.539   0.000   5.139
  159        1.599   3.543   0.000   5.142
  160        1.600   3.539   0.000   5.139
  161        1.598   3.561   0.000   5.158
  162        1.598   3.561   0.000   5.159
  163        1.598   3.562   0.000   5.159
  164        1.598   3.560   0.000   5.157
  165        1.599   3.545   0.000   5.143
  166        1.600   3.540   0.000   5.139
  167        1.599   3.545   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.560   0.000   5.158
  170        1.598   3.560   0.000   5.158
  171        1.597   3.561   0.000   5.158
  172        1.598   3.561   0.000   5.159
  173        1.599   3.546   0.000   5.145
  174        1.600   3.539   0.000   5.139
  175        1.599   3.543   0.000   5.142
  176        1.600   3.540   0.000   5.140
  177        1.598   3.560   0.000   5.158
  178        1.598   3.561   0.000   5.159
  179        1.598   3.562   0.000   5.159
  180        1.598   3.559   0.000   5.157
  181        0.658   1.018   0.000   1.676
  182        0.659   1.020   0.000   1.679
  183        0.658   1.018   0.000   1.676
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.020   0.000   1.679
  187        0.659   1.021   0.000   1.680
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.679
  194        0.658   1.018   0.000   1.677
  195        0.659   1.020   0.000   1.679
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.658   1.018   0.000   1.676
  199        0.658   1.018   0.000   1.676
  200        0.659   1.020   0.000   1.679
  201        0.658   1.018   0.000   1.676
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.020   0.000   1.679
  205        0.659   1.021   0.000   1.680
  206        0.659   1.020   0.000   1.679
  207        0.659   1.019   0.000   1.678
  208        0.659   1.019   0.000   1.677
  209        0.659   1.019   0.000   1.677
  210        0.659   1.021   0.000   1.680
  211        0.659   1.020   0.000   1.679
  212        0.658   1.018   0.000   1.676
  213        0.659   1.020   0.000   1.679
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.658   1.018   0.000   1.676
--------------------------------------------------
tot        271.981 576.601 216.6311065.213



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.221   3.310
    2        0.020   0.069   3.219   3.308
    3        0.020   0.069   3.223   3.312
    4        0.020   0.069   3.220   3.309
    5        0.020   0.069   3.222   3.312
    6        0.020   0.069   3.225   3.314
    7        0.020   0.069   3.218   3.307
    8        0.020   0.069   3.218   3.307
    9        0.020   0.069   3.222   3.311
   10        0.020   0.069   3.217   3.307
   11        0.020   0.069   3.217   3.307
   12        0.020   0.069   3.222   3.311
   13        0.020   0.069   3.220   3.309
   14        0.020   0.069   3.222   3.311
   15        0.020   0.069   3.225   3.314
   16        0.020   0.069   3.221   3.310
   17        0.020   0.069   3.219   3.309
   18        0.020   0.069   3.223   3.312
   19        0.020   0.069   3.221   3.310
   20        0.020   0.069   3.219   3.308
   21        0.020   0.069   3.223   3.312
   22        0.020   0.069   3.219   3.309
   23        0.020   0.069   3.222   3.311
   24        0.020   0.069   3.225   3.314
   25        0.020   0.069   3.218   3.307
   26        0.020   0.069   3.218   3.307
   27        0.020   0.069   3.222   3.311
   28        0.020   0.069   3.218   3.307
   29        0.020   0.069   3.217   3.307
   30        0.020   0.069   3.222   3.311
   31        0.020   0.069   3.220   3.309
   32        0.020   0.069   3.223   3.312
   33        0.020   0.069   3.225   3.314
   34        0.020   0.069   3.221   3.311
   35        0.020   0.069   3.219   3.309
   36        0.020   0.069   3.223   3.312
   37        0.006   0.135   0.000   0.142
   38        0.006   0.116   0.000   0.122
   39        0.006   0.135   0.000   0.141
   40        0.006   0.116   0.000   0.122
   41        0.009   0.043   0.000   0.051
   42        0.009   0.044   0.000   0.052
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.143
   45        0.006   0.135   0.000   0.141
   46        0.006   0.116   0.000   0.122
   47        0.006   0.135   0.000   0.141
   48        0.006   0.117   0.000   0.123
   49        0.009   0.043   0.000   0.052
   50        0.009   0.043   0.000   0.052
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.135   0.000   0.141
   54        0.006   0.116   0.000   0.122
   55        0.006   0.135   0.000   0.141
   56        0.006   0.116   0.000   0.122
   57        0.009   0.042   0.000   0.051
   58        0.009   0.044   0.000   0.052
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.135   0.000   0.142
   62        0.006   0.117   0.000   0.123
   63        0.006   0.135   0.000   0.141
   64        0.006   0.118   0.000   0.124
   65        0.009   0.044   0.000   0.052
   66        0.009   0.044   0.000   0.052
   67        0.012   0.132   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.135   0.000   0.141
   70        0.006   0.117   0.000   0.123
   71        0.006   0.135   0.000   0.142
   72        0.006   0.117   0.000   0.123
   73        0.009   0.044   0.000   0.052
   74        0.009   0.043   0.000   0.052
   75        0.012   0.131   0.000   0.143
   76        0.012   0.132   0.000   0.143
   77        0.006   0.135   0.000   0.142
   78        0.006   0.118   0.000   0.124
   79        0.006   0.135   0.000   0.142
   80        0.006   0.117   0.000   0.123
   81        0.009   0.043   0.000   0.052
   82        0.009   0.044   0.000   0.052
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.135   0.000   0.141
   86        0.006   0.117   0.000   0.123
   87        0.006   0.135   0.000   0.141
   88        0.006   0.116   0.000   0.122
   89        0.009   0.044   0.000   0.052
   90        0.009   0.043   0.000   0.052
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.135   0.000   0.141
   94        0.006   0.116   0.000   0.122
   95        0.006   0.135   0.000   0.141
   96        0.006   0.116   0.000   0.122
   97        0.009   0.044   0.000   0.052
   98        0.009   0.042   0.000   0.051
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.135   0.000   0.141
  102        0.006   0.116   0.000   0.122
  103        0.006   0.135   0.000   0.142
  104        0.006   0.116   0.000   0.122
  105        0.009   0.044   0.000   0.052
  106        0.009   0.043   0.000   0.051
  107        0.012   0.132   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.135   0.000   0.142
  110        0.006   0.116   0.000   0.122
  111        0.006   0.135   0.000   0.141
  112        0.006   0.116   0.000   0.122
  113        0.009   0.043   0.000   0.051
  114        0.009   0.044   0.000   0.052
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.143
  117        0.006   0.135   0.000   0.142
  118        0.006   0.116   0.000   0.122
  119        0.006   0.135   0.000   0.141
  120        0.006   0.117   0.000   0.123
  121        0.009   0.043   0.000   0.052
  122        0.009   0.044   0.000   0.052
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.135   0.000   0.141
  126        0.006   0.116   0.000   0.122
  127        0.006   0.135   0.000   0.141
  128        0.006   0.116   0.000   0.122
  129        0.009   0.042   0.000   0.051
  130        0.009   0.044   0.000   0.052
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.135   0.000   0.142
  134        0.006   0.117   0.000   0.123
  135        0.006   0.135   0.000   0.141
  136        0.006   0.118   0.000   0.124
  137        0.009   0.044   0.000   0.052
  138        0.009   0.044   0.000   0.052
  139        0.012   0.132   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.135   0.000   0.141
  142        0.006   0.117   0.000   0.123
  143        0.006   0.135   0.000   0.142
  144        0.006   0.117   0.000   0.123
  145        0.009   0.044   0.000   0.052
  146        0.009   0.043   0.000   0.052
  147        0.012   0.131   0.000   0.143
  148        0.012   0.132   0.000   0.143
  149        0.006   0.135   0.000   0.142
  150        0.006   0.118   0.000   0.124
  151        0.006   0.135   0.000   0.142
  152        0.006   0.117   0.000   0.123
  153        0.009   0.043   0.000   0.052
  154        0.009   0.044   0.000   0.052
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.135   0.000   0.141
  158        0.006   0.117   0.000   0.123
  159        0.006   0.135   0.000   0.141
  160        0.006   0.116   0.000   0.122
  161        0.009   0.044   0.000   0.052
  162        0.009   0.043   0.000   0.052
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.135   0.000   0.141
  166        0.006   0.116   0.000   0.122
  167        0.006   0.135   0.000   0.141
  168        0.006   0.116   0.000   0.122
  169        0.009   0.044   0.000   0.052
  170        0.009   0.042   0.000   0.051
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.135   0.000   0.141
  174        0.006   0.116   0.000   0.122
  175        0.006   0.135   0.000   0.142
  176        0.006   0.116   0.000   0.122
  177        0.009   0.044   0.000   0.052
  178        0.009   0.043   0.000   0.051
  179        0.012   0.132   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.011   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.011   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.011   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.011   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.287  18.700 115.948 136.935

    CHARGE:  cpu time      0.1154: real time      0.1155
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0152: real time      1.0157
    STRESS:  cpu time      7.3755: real time      7.3808
    FORCOR:  cpu time      1.1232: real time      1.1237
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.31856  3260.31856  3260.31856
  Ewald  -23278.87045-17296.86502-19505.20336    -0.47539     0.04448  1264.82230
  Hartree  8157.17330 10861.66681 10090.02511    -0.27135     0.06404   604.05899
  E(xc)   -6626.52757 -6634.15101 -6630.54279     0.00096     0.00131     3.07551
  Local   -3891.68196-12448.06787 -9525.11317     0.73986    -0.12272 -1914.60913
  n-local -2853.22662 -2775.15503 -2809.71438    -0.00774    -0.00262    -0.75991
  augment  2454.49668  2406.92357  2426.41284     0.00031     0.00296    -2.58975
  Kinetic 22775.99917 22626.39634 22694.38900     0.01493     0.01578    46.34853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.31889     1.06634     0.57180     0.00158     0.00323     0.34654
  in kB      -1.38507     0.63692     0.34153     0.00094     0.00193     0.20699
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.38
      direct lattice vectors                 reciprocal lattice vectors
    11.395020717 -0.000013081  0.437237066     0.087875645  0.000000098 -0.003075669
    -0.000019808 16.098351008 -0.000051948     0.000000064  0.062118164  0.000000197
     0.512481129 -0.000047018 14.642217506    -0.002624090  0.000000217  0.068387510

  length of vectors
    11.403406219 16.098351008 14.651183242     0.087929453  0.062118164  0.068437836


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.180E+02 0.184E+02   0.304E+02 -.175E+02 -.180E+02   0.216E+01 -.571E+00 -.487E+00   0.769E-03 0.326E-02 -.383E-03
   -.330E+02 -.175E+02 0.190E+02   0.309E+02 0.170E+02 -.185E+02   0.218E+01 0.568E+00 -.481E+00   0.917E-03 0.152E-02 0.338E-02
   -.321E+02 0.177E+02 0.185E+02   0.300E+02 -.171E+02 -.181E+02   0.216E+01 -.572E+00 -.490E+00   0.321E-02 0.257E-02 0.936E-03
   -.329E+02 -.170E+02 0.191E+02   0.309E+02 0.164E+02 -.186E+02   0.217E+01 0.564E+00 -.478E+00   0.197E-02 0.143E-02 0.841E-04
   -.323E+02 0.182E+02 0.188E+02   0.302E+02 -.177E+02 -.184E+02   0.216E+01 -.578E+00 -.500E+00   0.517E-03 0.392E-02 0.184E-02
   -.325E+02 -.171E+02 0.188E+02   0.305E+02 0.165E+02 -.184E+02   0.217E+01 0.569E+00 -.481E+00   0.440E-02 0.216E-02 0.153E-02
   -.320E+02 0.172E+02 0.194E+02   0.299E+02 -.166E+02 -.189E+02   0.216E+01 -.591E+00 -.516E+00   0.129E-02 -.243E-03 0.108E-02
   -.317E+02 -.171E+02 0.188E+02   0.296E+02 0.165E+02 -.183E+02   0.216E+01 0.588E+00 -.507E+00   0.250E-02 0.160E-02 0.257E-02
   -.320E+02 0.174E+02 0.188E+02   0.299E+02 -.169E+02 -.184E+02   0.216E+01 -.608E+00 -.512E+00   0.265E-02 -.112E-02 0.977E-03
   -.320E+02 -.173E+02 0.193E+02   0.300E+02 0.167E+02 -.189E+02   0.216E+01 0.591E+00 -.516E+00   0.120E-02 0.970E-03 0.974E-03
   -.317E+02 0.170E+02 0.188E+02   0.297E+02 -.165E+02 -.183E+02   0.216E+01 -.589E+00 -.507E+00   0.249E-02 -.125E-02 0.227E-02
   -.320E+02 -.175E+02 0.188E+02   0.299E+02 0.169E+02 -.183E+02   0.216E+01 0.608E+00 -.513E+00   0.266E-02 0.130E-02 0.980E-03
   -.328E+02 0.170E+02 0.190E+02   0.308E+02 -.165E+02 -.185E+02   0.217E+01 -.563E+00 -.476E+00   0.194E-02 -.228E-02 0.136E-03
   -.323E+02 -.182E+02 0.189E+02   0.302E+02 0.177E+02 -.184E+02   0.216E+01 0.580E+00 -.500E+00   0.622E-03 -.358E-02 0.163E-02
   -.325E+02 0.172E+02 0.189E+02   0.305E+02 -.166E+02 -.184E+02   0.217E+01 -.569E+00 -.481E+00   0.433E-02 -.227E-02 0.133E-02
   -.324E+02 -.180E+02 0.185E+02   0.304E+02 0.174E+02 -.180E+02   0.216E+01 0.569E+00 -.487E+00   0.817E-03 -.308E-02 -.350E-03
   -.330E+02 0.176E+02 0.188E+02   0.309E+02 -.171E+02 -.184E+02   0.218E+01 -.568E+00 -.480E+00   0.100E-02 -.194E-02 0.342E-02
   -.321E+02 -.177E+02 0.186E+02   0.301E+02 0.171E+02 -.181E+02   0.216E+01 0.572E+00 -.491E+00   0.296E-02 -.242E-02 0.118E-02
   -.324E+02 0.180E+02 0.184E+02   0.304E+02 -.175E+02 -.180E+02   0.216E+01 -.571E+00 -.487E+00   0.889E-03 0.319E-02 -.488E-03
   -.330E+02 -.175E+02 0.189E+02   0.309E+02 0.170E+02 -.185E+02   0.218E+01 0.567E+00 -.480E+00   0.965E-03 0.160E-02 0.316E-02
   -.321E+02 0.177E+02 0.185E+02   0.300E+02 -.171E+02 -.181E+02   0.216E+01 -.572E+00 -.490E+00   0.304E-02 0.255E-02 0.117E-02
   -.329E+02 -.170E+02 0.190E+02   0.308E+02 0.164E+02 -.186E+02   0.217E+01 0.564E+00 -.478E+00   0.195E-02 0.144E-02 0.108E-03
   -.323E+02 0.182E+02 0.189E+02   0.302E+02 -.177E+02 -.184E+02   0.216E+01 -.579E+00 -.501E+00   0.439E-03 0.384E-02 0.188E-02
   -.325E+02 -.170E+02 0.189E+02   0.304E+02 0.165E+02 -.184E+02   0.217E+01 0.569E+00 -.481E+00   0.433E-02 0.211E-02 0.164E-02
   -.319E+02 0.172E+02 0.194E+02   0.299E+02 -.166E+02 -.189E+02   0.216E+01 -.591E+00 -.517E+00   0.138E-02 -.336E-03 0.107E-02
   -.316E+02 -.171E+02 0.187E+02   0.296E+02 0.165E+02 -.183E+02   0.216E+01 0.588E+00 -.506E+00   0.253E-02 0.161E-02 0.247E-02
   -.320E+02 0.174E+02 0.188E+02   0.299E+02 -.169E+02 -.183E+02   0.216E+01 -.608E+00 -.513E+00   0.274E-02 -.137E-02 0.740E-03
   -.320E+02 -.172E+02 0.194E+02   0.299E+02 0.167E+02 -.189E+02   0.216E+01 0.591E+00 -.516E+00   0.136E-02 0.996E-03 0.789E-03
   -.316E+02 0.170E+02 0.188E+02   0.296E+02 -.164E+02 -.184E+02   0.216E+01 -.589E+00 -.508E+00   0.264E-02 -.133E-02 0.226E-02
   -.319E+02 -.175E+02 0.188E+02   0.299E+02 0.169E+02 -.183E+02   0.216E+01 0.609E+00 -.514E+00   0.273E-02 0.136E-02 0.859E-03
   -.329E+02 0.171E+02 0.190E+02   0.308E+02 -.165E+02 -.186E+02   0.217E+01 -.563E+00 -.478E+00   0.208E-02 -.230E-02 0.445E-03
   -.323E+02 -.183E+02 0.189E+02   0.302E+02 0.177E+02 -.184E+02   0.216E+01 0.580E+00 -.500E+00   0.454E-03 -.370E-02 0.158E-02
   -.325E+02 0.171E+02 0.189E+02   0.305E+02 -.166E+02 -.184E+02   0.217E+01 -.568E+00 -.481E+00   0.441E-02 -.221E-02 0.110E-02
   -.324E+02 -.180E+02 0.184E+02   0.304E+02 0.174E+02 -.180E+02   0.216E+01 0.570E+00 -.486E+00   0.933E-03 -.304E-02 -.349E-03
   -.329E+02 0.176E+02 0.188E+02   0.309E+02 -.170E+02 -.184E+02   0.217E+01 -.566E+00 -.479E+00   0.102E-02 -.200E-02 0.338E-02
   -.321E+02 -.177E+02 0.185E+02   0.300E+02 0.171E+02 -.181E+02   0.216E+01 0.572E+00 -.490E+00   0.306E-02 -.237E-02 0.111E-02
   -.792E+02 0.207E+02 -.986E+02   0.105E+03 -.319E+02 0.108E+03   -.256E+02 0.113E+02 -.906E+01   0.343E-02 -.156E-02 -.447E-02
   0.885E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.784E+02   0.265E+02 0.462E+01 0.151E+02   -.131E-02 0.251E-02 -.420E-03
   -.795E+02 -.193E+02 -.980E+02   0.105E+03 0.304E+02 0.107E+03   -.255E+02 -.111E+02 -.902E+01   0.287E-02 0.438E-02 -.554E-02
   0.873E+02 -.993E+02 0.632E+02   -.114E+03 0.104E+03 -.785E+02   0.264E+02 -.462E+01 0.153E+02   -.207E-02 0.185E-02 0.427E-03
   -.101E+03 0.576E+01 0.597E+02   0.114E+03 0.104E+02 -.751E+02   -.127E+02 -.162E+02 0.155E+02   -.396E-03 0.263E-02 -.141E-02
   -.101E+03 -.375E+01 0.600E+02   0.114E+03 -.126E+02 -.755E+02   -.127E+02 0.163E+02 0.156E+02   0.842E-03 -.771E-04 -.198E-02
   0.115E+03 -.573E+02 -.373E+02   -.128E+03 0.610E+02 0.613E+02   0.134E+02 -.362E+01 -.240E+02   -.419E-02 0.862E-04 0.153E-02
   0.115E+03 0.590E+02 -.371E+02   -.128E+03 -.625E+02 0.611E+02   0.133E+02 0.354E+01 -.240E+02   -.348E-02 0.383E-02 0.437E-02
   -.789E+02 0.209E+02 -.983E+02   0.104E+03 -.322E+02 0.107E+03   -.255E+02 0.113E+02 -.908E+01   0.262E-02 -.123E-02 -.109E-02
   0.888E+02 0.101E+03 0.635E+02   -.115E+03 -.105E+03 -.787E+02   0.266E+02 0.463E+01 0.152E+02   -.143E-03 -.253E-02 0.809E-03
   -.797E+02 -.194E+02 -.991E+02   0.105E+03 0.305E+02 0.108E+03   -.255E+02 -.111E+02 -.901E+01   0.149E-02 0.245E-02 -.416E-03
   0.874E+02 -.991E+02 0.631E+02   -.114E+03 0.104E+03 -.783E+02   0.265E+02 -.466E+01 0.152E+02   -.148E-02 -.206E-03 0.114E-02
   -.101E+03 0.559E+01 0.600E+02   0.114E+03 0.106E+02 -.756E+02   -.127E+02 -.162E+02 0.155E+02   -.652E-03 0.290E-02 -.260E-02
   -.101E+03 -.396E+01 0.599E+02   0.114E+03 -.123E+02 -.754E+02   -.126E+02 0.163E+02 0.155E+02   0.244E-02 0.416E-02 -.155E-02
   0.115E+03 -.572E+02 -.374E+02   -.128E+03 0.608E+02 0.614E+02   0.134E+02 -.360E+01 -.240E+02   -.737E-02 0.242E-02 0.262E-02
   0.115E+03 0.589E+02 -.373E+02   -.128E+03 -.623E+02 0.613E+02   0.134E+02 0.350E+01 -.240E+02   -.311E-02 0.300E-02 0.149E-02
   -.794E+02 0.212E+02 -.986E+02   0.105E+03 -.324E+02 0.108E+03   -.255E+02 0.113E+02 -.903E+01   0.795E-03 -.626E-03 -.182E-03
   0.886E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.785E+02   0.266E+02 0.461E+01 0.152E+02   -.370E-02 0.124E-02 0.886E-04
   -.797E+02 -.192E+02 -.991E+02   0.105E+03 0.303E+02 0.108E+03   -.256E+02 -.111E+02 -.903E+01   0.519E-02 0.482E-02 -.395E-02
   0.879E+02 -.981E+02 0.631E+02   -.114E+03 0.103E+03 -.784E+02   0.265E+02 -.464E+01 0.153E+02   -.329E-03 -.171E-03 0.171E-02
   -.101E+03 0.501E+01 0.595E+02   0.114E+03 0.112E+02 -.750E+02   -.127E+02 -.162E+02 0.155E+02   -.229E-02 0.179E-02 -.948E-04
   -.101E+03 -.370E+01 0.600E+02   0.114E+03 -.126E+02 -.755E+02   -.127E+02 0.163E+02 0.155E+02   0.182E-02 0.270E-02 -.190E-02
   0.115E+03 -.572E+02 -.372E+02   -.128E+03 0.608E+02 0.612E+02   0.133E+02 -.362E+01 -.240E+02   -.582E-02 0.405E-04 0.361E-02
   0.114E+03 0.585E+02 -.377E+02   -.128E+03 -.620E+02 0.617E+02   0.134E+02 0.350E+01 -.240E+02   -.252E-02 0.321E-02 0.670E-02
   -.794E+02 0.203E+02 -.990E+02   0.105E+03 -.317E+02 0.108E+03   -.254E+02 0.114E+02 -.904E+01   0.168E-02 -.392E-02 -.489E-02
   0.883E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.785E+02   0.265E+02 0.480E+01 0.152E+02   -.198E-02 0.509E-02 0.793E-03
   -.792E+02 -.203E+02 -.981E+02   0.105E+03 0.317E+02 0.107E+03   -.254E+02 -.115E+02 -.902E+01   0.234E-02 0.471E-02 -.611E-02
   0.886E+02 -.101E+03 0.633E+02   -.115E+03 0.105E+03 -.785E+02   0.265E+02 -.480E+01 0.151E+02   -.913E-03 -.519E-02 0.213E-02
   -.102E+03 0.659E+01 0.592E+02   0.115E+03 0.960E+01 -.745E+02   -.128E+02 -.163E+02 0.153E+02   -.398E-02 0.703E-02 0.420E-03
   -.102E+03 -.657E+01 0.595E+02   0.115E+03 -.960E+01 -.750E+02   -.128E+02 0.162E+02 0.154E+02   -.330E-02 -.675E-02 -.120E-02
   0.114E+03 -.596E+02 -.369E+02   -.128E+03 0.635E+02 0.609E+02   0.133E+02 -.392E+01 -.241E+02   -.168E-02 -.507E-02 0.321E-02
   0.114E+03 0.597E+02 -.371E+02   -.128E+03 -.637E+02 0.611E+02   0.132E+02 0.396E+01 -.240E+02   -.320E-03 0.548E-02 0.553E-02
   -.792E+02 0.202E+02 -.981E+02   0.105E+03 -.317E+02 0.107E+03   -.255E+02 0.115E+02 -.902E+01   0.233E-02 -.477E-02 -.696E-02
   0.884E+02 0.100E+03 0.630E+02   -.115E+03 -.105E+03 -.782E+02   0.266E+02 0.483E+01 0.152E+02   -.967E-03 0.522E-02 0.260E-02
   -.789E+02 -.201E+02 -.989E+02   0.104E+03 0.315E+02 0.108E+03   -.254E+02 -.114E+02 -.902E+01   0.174E-02 0.399E-02 -.539E-02
   0.882E+02 -.101E+03 0.633E+02   -.115E+03 0.106E+03 -.785E+02   0.265E+02 -.480E+01 0.152E+02   -.192E-02 -.648E-02 0.925E-03
   -.102E+03 0.660E+01 0.596E+02   0.115E+03 0.956E+01 -.750E+02   -.128E+02 -.162E+02 0.154E+02   -.383E-02 0.786E-02 -.110E-02
   -.102E+03 -.560E+01 0.592E+02   0.114E+03 -.107E+02 -.746E+02   -.128E+02 0.163E+02 0.154E+02   -.361E-02 -.562E-02 0.205E-03
   0.114E+03 -.594E+02 -.375E+02   -.127E+03 0.633E+02 0.615E+02   0.133E+02 -.393E+01 -.240E+02   -.147E-02 -.541E-02 0.486E-02
   0.115E+03 0.596E+02 -.369E+02   -.128E+03 -.635E+02 0.609E+02   0.133E+02 0.392E+01 -.241E+02   -.711E-03 0.592E-02 0.350E-02
   -.789E+02 0.200E+02 -.989E+02   0.104E+03 -.315E+02 0.108E+03   -.254E+02 0.114E+02 -.902E+01   0.173E-02 -.368E-02 -.549E-02
   0.886E+02 0.101E+03 0.632E+02   -.115E+03 -.105E+03 -.784E+02   0.265E+02 0.481E+01 0.151E+02   -.108E-02 0.536E-02 0.201E-02
   -.793E+02 -.204E+02 -.990E+02   0.105E+03 0.318E+02 0.108E+03   -.254E+02 -.114E+02 -.904E+01   0.179E-02 0.442E-02 -.626E-02
   0.883E+02 -.100E+03 0.630E+02   -.115E+03 0.105E+03 -.781E+02   0.266E+02 -.483E+01 0.152E+02   -.114E-02 -.424E-02 0.248E-02
   -.102E+03 0.556E+01 0.592E+02   0.114E+03 0.107E+02 -.746E+02   -.128E+02 -.163E+02 0.154E+02   -.351E-02 0.535E-02 0.360E-03
   -.102E+03 -.661E+01 0.592E+02   0.115E+03 -.958E+01 -.746E+02   -.128E+02 0.163E+02 0.153E+02   -.450E-02 -.765E-02 0.649E-03
   0.114E+03 -.598E+02 -.371E+02   -.128E+03 0.638E+02 0.610E+02   0.132E+02 -.396E+01 -.240E+02   -.363E-03 -.561E-02 0.545E-02
   0.114E+03 0.593E+02 -.375E+02   -.127E+03 -.632E+02 0.616E+02   0.133E+02 0.393E+01 -.241E+02   -.216E-02 0.526E-02 0.450E-02
   -.797E+02 0.192E+02 -.991E+02   0.105E+03 -.303E+02 0.108E+03   -.256E+02 0.111E+02 -.904E+01   0.481E-02 -.515E-02 -.291E-02
   0.874E+02 0.991E+02 0.631E+02   -.114E+03 -.104E+03 -.783E+02   0.265E+02 0.466E+01 0.152E+02   -.121E-02 -.671E-03 0.101E-02
   -.789E+02 -.209E+02 -.984E+02   0.104E+03 0.322E+02 0.107E+03   -.255E+02 -.113E+02 -.908E+01   0.242E-02 0.123E-02 -.237E-02
   0.886E+02 -.101E+03 0.633E+02   -.115E+03 0.105E+03 -.785E+02   0.266E+02 -.461E+01 0.152E+02   -.359E-02 -.220E-02 0.540E-03
   -.101E+03 0.364E+01 0.600E+02   0.114E+03 0.127E+02 -.755E+02   -.127E+02 -.163E+02 0.155E+02   0.943E-03 -.162E-02 -.171E-02
   -.101E+03 -.556E+01 0.600E+02   0.114E+03 -.106E+02 -.755E+02   -.127E+02 0.162E+02 0.155E+02   -.702E-03 -.364E-02 -.265E-02
   0.115E+03 -.588E+02 -.373E+02   -.128E+03 0.623E+02 0.613E+02   0.133E+02 -.351E+01 -.240E+02   -.386E-02 -.323E-02 0.100E-02
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   0.668E+01 -.202E+02 -.219E+01   -.628E+01 0.193E+02 0.306E+01   -.403E+00 0.800E+00 -.824E+00   -.883E-03 -.126E-02 -.818E-03
   0.695E+01 0.202E+02 -.215E+01   -.649E+01 -.193E+02 0.300E+01   -.445E+00 -.785E+00 -.827E+00   -.733E-03 0.928E-03 -.118E-02
   0.694E+01 -.202E+02 -.213E+01   -.648E+01 0.194E+02 0.297E+01   -.447E+00 0.790E+00 -.829E+00   -.737E-03 -.125E-02 -.128E-02
   0.675E+01 0.201E+02 -.218E+01   -.636E+01 -.193E+02 0.303E+01   -.413E+00 -.783E+00 -.832E+00   -.429E-03 0.167E-02 -.702E-03
   0.675E+01 -.201E+02 -.220E+01   -.635E+01 0.193E+02 0.306E+01   -.413E+00 0.779E+00 -.830E+00   -.589E-03 -.124E-02 -.694E-03
   0.670E+01 0.201E+02 -.220E+01   -.629E+01 -.193E+02 0.307E+01   -.410E+00 -.790E+00 -.824E+00   -.905E-03 0.106E-02 -.891E-03
   0.717E+01 -.202E+02 -.218E+01   -.674E+01 0.193E+02 0.306E+01   -.438E+00 0.835E+00 -.838E+00   -.108E-02 -.505E-03 0.733E-04
   0.728E+01 0.193E+02 -.202E+01   -.682E+01 -.184E+02 0.291E+01   -.454E+00 -.852E+00 -.850E+00   -.214E-02 -.356E-03 0.279E-03
   0.743E+01 -.203E+02 -.199E+01   -.697E+01 0.195E+02 0.283E+01   -.458E+00 0.845E+00 -.835E+00   -.140E-02 -.357E-03 -.150E-02
   0.730E+01 0.191E+02 -.249E+01   -.687E+01 -.183E+02 0.329E+01   -.430E+00 -.840E+00 -.780E+00   -.183E-02 -.142E-03 -.317E-03
   0.747E+01 -.203E+02 -.221E+01   -.702E+01 0.195E+02 0.305E+01   -.465E+00 0.841E+00 -.830E+00   -.983E-03 -.298E-03 -.364E-03
   0.737E+01 0.193E+02 -.220E+01   -.691E+01 -.184E+02 0.308E+01   -.458E+00 -.851E+00 -.839E+00   -.242E-02 -.789E-03 0.286E-03
 -----------------------------------------------------------------------------------------------
   -.120E+03 0.382E-01 0.129E+03   0.481E-12 0.782E-13 -.226E-12   0.119E+03 -.360E-01 -.134E+03   -.103E+00 0.177E-04 0.308E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59142      3.59810      2.21148         0.023697      0.009535      0.006130
      4.52370      1.77225      4.75750         0.017648     -0.000416     -0.010710
      1.76229      3.59553      7.09287        -0.016276      0.042372     -0.016991
      4.69348      1.77186      9.63819         0.017222     -0.000281     -0.003351
      1.93433      3.59758     11.97349        -0.016389      0.021787     -0.040384
      4.86584      1.77413     14.52001        -0.011120     -0.024134     -0.003051
      1.59292      8.95675      2.20955        -0.010341      0.027453     -0.024784
      4.52656      7.14207      4.75996         0.004121     -0.034699     -0.003694
      1.76409      8.95661      7.09022        -0.020527      0.003566      0.003375
      4.69781      7.14144      9.64012        -0.005825     -0.023134     -0.025138
      1.93411      8.95615     11.97166         0.003116      0.033569     -0.004070
      4.86925      7.14151     14.52080        -0.025659     -0.002827      0.000581
      1.58852     14.32653      2.20795         0.015146      0.001169     -0.001798
      4.52695     12.50060      4.76164        -0.019478     -0.019141     -0.035632
      1.76088     14.32435      7.08978        -0.014159      0.022309     -0.004712
      4.69639     12.50030      9.64202         0.024423     -0.014256      0.003218
      1.93123     14.32625     11.96931         0.019393     -0.001394     -0.007889
      4.86732     12.50273     14.52331        -0.017763     -0.046265     -0.021788
      7.28899      3.59800      2.43007         0.021088      0.012679      0.007654
     10.22114      1.77226      4.97607         0.019482     -0.001862     -0.009249
      7.45985      3.59545      7.31162        -0.017335      0.044432     -0.019595
     10.39110      1.77186      9.85674         0.013930     -0.000503     -0.000861
      7.63186      3.59758     12.19209        -0.017611      0.022002     -0.040868
     10.56344      1.77421     14.73869        -0.015816     -0.026512     -0.004059
      7.29056      8.95665      2.42812        -0.015348      0.029454     -0.024945
     10.22421      7.14207      4.97839         0.000006     -0.033922      0.001367
      7.46174      8.95665      7.30868        -0.024285      0.002767      0.007945
     10.39556      7.14157      9.85875        -0.012896     -0.027350     -0.024733
      7.63186      8.95603     12.19025        -0.004504      0.036998     -0.003501
     10.56691      7.14156     14.73930        -0.029607     -0.004669      0.002832
      7.28619     14.32645      2.42665         0.012309      0.000703     -0.003498
     10.22444     12.50059      4.98036        -0.017836     -0.018588     -0.038330
      7.45839     14.32426      7.30842        -0.014234      0.023897     -0.005687
     10.39392     12.50024      9.86051         0.024389     -0.013421      0.007122
      7.62868     14.32625     12.18800         0.021095      0.000940     -0.009238
     10.56493     12.50269     14.74188        -0.020799     -0.045655     -0.020012
      1.47798      3.71121      3.98931         0.005414      0.023865     -0.009138
      1.57602      1.85906      1.84010         0.017814      0.011545     -0.008224
      4.23447      1.65594      1.65424         0.032280     -0.015659     -0.012695
      4.51690      3.51066      4.38404         0.044475      0.020471      0.005769
     11.39062      0.51916      4.59634        -0.010071     -0.025069     -0.002470
      2.76689      4.84696      1.82661        -0.034345      0.000595      0.006840
      0.13312      4.20808      1.37598        -0.017457      0.008368      0.003163
      3.06509      1.16396      3.92301        -0.043787     -0.004512     -0.005775
      1.64589      3.70747      8.87063         0.005290      0.023101     -0.016515
      1.74756      1.85751      6.71750         0.013576      0.016910     -0.009173
      4.40533      1.65423      6.53163         0.048337     -0.006770      0.034661
      4.68459      3.51123      9.26796         0.044064      0.009887      0.003494
     11.56062      0.51851      9.47573        -0.022689     -0.015045      0.004865
      2.93625      4.84585      6.70850        -0.024448      0.006931      0.011845
      0.30140      4.20711      6.25767         0.010822     -0.000709     -0.013808
      3.23474      1.16543      8.80158        -0.024043      0.006364      0.014685
      1.81816      3.71159     13.74995         0.046389     -0.000651     -0.005453
      1.91912      1.85898     11.59916         0.025079      0.015644     -0.008668
      4.57804      1.65470     11.41338         0.029517     -0.021652      0.023594
      4.85897      3.51424     14.14648         0.010080     -0.046637      0.006958
     11.73318      0.51934     14.35782        -0.042434      0.011854      0.007264
      3.10869      4.84705     11.58832        -0.030014     -0.003601      0.001095
      0.47327      4.20845     11.13854         0.007496      0.002158     -0.012236
      3.40501      1.16551     13.68357         0.010117      0.018059      0.007056
      1.47597      9.06730      3.98580         0.035642      0.013068      0.018814
      1.58168      7.21970      1.83830         0.013334     -0.019960     -0.002331
      4.23959      7.03126      1.65724         0.020666     -0.020512     -0.022472
      4.51614      8.87892      4.38829        -0.003340      0.010667     -0.017030
     11.39706      5.89133      4.60145        -0.003227     -0.066414      0.000845
      2.76444     10.20842      1.83105        -0.005163      0.061659      0.004699
      0.13701      9.57743      1.37577        -0.023498     -0.005134     -0.025258
      3.07295      6.52083      3.92489        -0.042963     -0.000182     -0.010713
      1.64713      9.06687      8.86903         0.018666      0.020721     -0.024244
      1.75002      7.21700      6.71888         0.039224      0.028264      0.014349
      4.40929      7.03097      6.53663         0.009787     -0.023007      0.026827
      4.68647      8.87841      9.26860         0.019459      0.024836     -0.000863
     11.56701      5.89002      9.48026        -0.002820     -0.066533      0.003884
      2.93734     10.20847      6.71264        -0.025591     -0.002487      0.001886
      0.30845      9.57685      6.25456        -0.000081     -0.013182      0.007886
      3.24218      6.52095      8.80643        -0.028619      0.002393     -0.025259
      1.81693      9.06721     13.74832         0.007461      0.023594      0.028135
      1.92338      7.21932     11.60027         0.001410     -0.014463     -0.015391
      4.58085      7.03107     11.41622         0.034924     -0.014019      0.022856
      4.85486      8.88092     14.14913         0.044166     -0.022672      0.014455
     11.73991      5.88976     14.36179        -0.022304      0.005001     -0.000986
      3.10698     10.20696     11.59447        -0.004101      0.066113      0.002672
      0.48050      9.57739     11.13663        -0.044232     -0.000183     -0.013222
      3.41346      6.52112     13.68513         0.001607      0.013270      0.008031
      1.47300     14.44363      3.98320         0.026960      0.022860      0.023628
      1.57987     12.58730      1.83746         0.040993     -0.010359      0.002072
      4.23853     12.39054      1.65851         0.007260     -0.021816     -0.011101
      4.51152     14.23925      4.38767         0.026206     -0.015018     -0.009005
     11.39887     11.25118      4.59529        -0.030183      0.005977     -0.000101
      2.75829     15.57964      1.82653        -0.023156      0.019631      0.008265
      0.12985     14.93336      1.37142        -0.024946     -0.005945      0.013382
      3.06590     11.88971      3.92662         0.008505     -0.001312     -0.012370
      1.64191     14.44260      8.86612         0.035211      0.015209     -0.011781
      1.75387     12.58433      6.71612         0.013162      0.042758      0.008184
      4.41086     12.38671      6.53827         0.041661     -0.000766     -0.006455
      4.68126     14.23919      9.27090         0.012699     -0.011220     -0.010583
     11.56952     11.25135      9.47552        -0.036063     -0.002828      0.008596
      2.93073     15.57891      6.70872        -0.039837     -0.010094      0.007830
      0.29997     14.93298      6.25342         0.009684     -0.016201      0.004535
      3.23812     11.89014      8.80653        -0.018236     -0.008038      0.000262
      1.81285     14.44422     13.74365         0.046494      0.006998      0.031656
      1.92460     12.58774     11.59543         0.044913     -0.017536      0.006744
      4.58315     12.38702     11.41967         0.004191     -0.024022     -0.004749
      4.85254     14.24052     14.14828         0.016220     -0.010009     -0.009214
     11.73870     11.25241     14.35715        -0.022937     -0.009975      0.011181
      3.10091     15.57920     11.58940        -0.011619      0.022405     -0.001576
      0.47266     14.93479     11.13493        -0.042887      0.004724     -0.001947
      3.40636     11.89116     13.68807         0.010585      0.000857     -0.015726
      7.17554      3.71115      4.20793         0.003191      0.024177     -0.008241
      7.27365      1.85910      2.05879         0.013575      0.010560     -0.010248
      9.93192      1.65585      1.87292         0.032627     -0.015495     -0.013935
     10.21454      3.51067      4.60263         0.041523      0.019487      0.004090
      5.69307      0.51915      4.37778        -0.009273     -0.024707     -0.003449
      8.46434      4.84689      2.04526        -0.033447      0.001967      0.006275
      5.83061      4.20804      1.59462        -0.016249      0.007895      0.001748
      8.76261      1.16388      4.14155        -0.044076     -0.004269     -0.002204
      7.34342      3.70747      9.08915         0.005442      0.022891     -0.011754
      7.44506      1.85767      6.93614         0.014138      0.011792     -0.009639
     10.10288      1.65420      6.75026         0.046795     -0.007012      0.033960
     10.38212      3.51111      9.48659         0.043369      0.012943      0.002649
      5.86317      0.51845      9.25705        -0.025454     -0.012685      0.005873
      8.63371      4.84564      6.92713        -0.022190      0.013403      0.012038
      5.99901      4.20709      6.47647         0.009135     -0.000404     -0.017339
      8.93227      1.16537      9.02021        -0.023981      0.006735      0.014454
      7.51572      3.71159     13.96845         0.045282     -0.000189     -0.003151
      7.61649      1.85908     11.81774         0.027670      0.012220     -0.008637
     10.27562      1.65475     11.63200         0.026480     -0.022784      0.023488
     10.55648      3.51424     14.36516         0.009756     -0.045395      0.006898
      6.03576      0.51930     14.13928        -0.043168      0.012572      0.007248
      8.80621      4.84703     11.80702        -0.029628     -0.004193     -0.000644
      6.17074      4.20850     11.35720         0.008183      0.001965     -0.013282
      9.10238      1.16556     13.90222         0.012723      0.019075      0.005464
      7.17346      9.06724      4.20436         0.035447      0.013705      0.019184
      7.27915      7.21978      2.05690         0.013251     -0.023741     -0.003000
      9.93707      7.03128      1.87594         0.019704     -0.020936     -0.026268
     10.21366      8.87884      4.60691        -0.002806      0.013653     -0.017475
      5.69965      5.89131      4.38278        -0.006186     -0.065803      0.003324
      8.46195     10.20826      2.04966        -0.003123      0.065143      0.004464
      5.83443      9.57745      1.59447        -0.021319     -0.005607     -0.027950
      8.77046      6.52087      4.14348        -0.042928     -0.000321     -0.010665
      7.34479      9.06683      9.08764         0.014659      0.022933     -0.025052
      7.44748      7.21719      6.93750         0.042143      0.022520      0.013829
     10.10697      7.03100      6.75527         0.005717     -0.024834      0.024823
     10.38411      8.87842      9.48730         0.015224      0.024432     -0.002481
      5.86947      5.88999      9.26159        -0.003555     -0.065431      0.004405
      8.63473     10.20850      6.93133        -0.022161     -0.003509     -0.001175
      6.00596      9.57681      6.47314         0.000599     -0.013316      0.009737
      8.93959      6.52092      9.02509        -0.024537      0.003560     -0.026864
      7.51448      9.06715     13.96690         0.005318      0.024642      0.029137
      7.62095      7.21949     11.81889         0.000706     -0.020406     -0.016965
     10.27842      7.03106     11.63496         0.033531     -0.014320      0.020407
     10.55252      8.88096     14.36776         0.041197     -0.023839      0.013371
      6.04240      5.88981     14.14317        -0.022661      0.003803     -0.000244
      8.80440     10.20685     11.81317        -0.000778      0.069694      0.000736
      6.17793      9.57739     11.35539        -0.041770     -0.000566     -0.016723
      9.11089      6.52109     13.90374         0.003831      0.014337      0.008177
      7.17046     14.44363      4.20185         0.028730      0.022254      0.023579
      7.27740     12.58723      2.05608         0.042606     -0.011341      0.002824
      9.93616     12.39047      1.87728         0.005948     -0.022355     -0.014351
     10.20895     14.23932      4.60622         0.027360     -0.016752     -0.007668
      5.70122     11.25117      4.37672        -0.027872      0.004001     -0.000892
      8.45577     15.57967      2.04519        -0.023045      0.017887      0.007327
      5.82736     14.93328      1.59017        -0.023510     -0.006406      0.011125
      8.76346     11.88964      4.14523         0.008229     -0.001633     -0.011518
      7.33939     14.44258      9.08478         0.035506      0.014726     -0.012617
      7.45152     12.58419      6.93475         0.009493      0.046359      0.006722
     10.10828     12.38665      6.75693         0.045572      0.000416     -0.007550
     10.37878     14.23926      9.48947         0.013249     -0.013606     -0.010304
      5.87192     11.25158      9.25685        -0.033735     -0.010185      0.010238
      8.62831     15.57890      6.92730        -0.041891     -0.010446      0.008729
      5.99741     14.93302      6.47201         0.011841     -0.017144      0.007597
      8.93559     11.89009      9.02501        -0.016166     -0.007500      0.003966
      7.51041     14.44421     13.96222         0.046733      0.006882      0.034276
      7.62219     12.58791     11.81413         0.043531     -0.021472      0.005319
     10.28067     12.38701     11.63841         0.003738     -0.024672     -0.010108
     10.55000     14.24054     14.36688         0.015625     -0.011624     -0.009026
      6.04112     11.25250     14.13847        -0.022714     -0.012543      0.012192
      8.79843     15.57912     11.80804        -0.011641      0.024861     -0.001407
      6.17021     14.93483     11.35356        -0.043902      0.004791     -0.001784
      9.10385     11.89113     13.90663         0.012504      0.001026     -0.013873
     11.52664      4.35471      5.09785        -0.008609      0.003084      0.019064
      2.88960      1.01492      2.32804        -0.000646      0.013217     -0.011808
     11.69596      4.35412      9.97897        -0.004870     -0.001217      0.013777
      3.06132      1.01512      7.20695        -0.018701     -0.016891     -0.005424
     11.86917      4.35502     14.85950        -0.015667      0.012644      0.002497
      3.23289      1.01529     12.08795        -0.016567      0.008704      0.024894
     11.53018      9.71753      5.09545        -0.007938      0.011956      0.030571
      2.89789      6.38017      2.32883         0.004575      0.005161     -0.003001
     11.70036      9.71804      9.97775         0.006298     -0.002758     -0.002255
      3.06831      6.37968      7.20992        -0.025501      0.001297     -0.002486
     11.87081      9.71858     14.85860        -0.024448     -0.002849      0.002077
      3.24017      6.38070     12.08878        -0.012195     -0.012423      0.029043
     11.52277     15.08312      5.09498        -0.016051     -0.010440      0.024702
      2.89354     11.74425      2.32980        -0.005220     -0.001648      0.016044
     11.69217     15.08348      9.97730        -0.000426     -0.014284     -0.013111
      3.06654     11.74335      7.21053        -0.013333     -0.015016      0.000060
     11.86374     15.08321     14.85618        -0.016984      0.016269     -0.005804
      3.23667     11.74357     12.09098        -0.011378     -0.002474      0.017662
      5.82913      4.35467      4.87937        -0.008414      0.004108      0.016844
      8.58698      1.01487      2.54670         0.004146      0.013099     -0.013572
      5.99851      4.35411      9.76037        -0.006967     -0.000124      0.013791
      8.75877      1.01514      7.42557        -0.016760     -0.018322     -0.005799
      6.17168      4.35500     14.64086        -0.015697      0.013579      0.003050
      8.93034      1.01529     12.30651        -0.015140      0.009791      0.027080
      5.83268      9.71748      4.87686        -0.008487      0.013243      0.027806
      8.59530      6.38012      2.54741         0.007043      0.006266     -0.002712
      6.00288      9.71808      9.75913         0.005103     -0.003607     -0.001934
      8.76581      6.37962      7.42845        -0.023600      0.002761     -0.000019
      6.17326      9.71860     14.63994        -0.025145     -0.003683      0.003409
      8.93759      6.38064     12.30732        -0.008288     -0.009760      0.032253
      5.82529     15.08314      4.87639        -0.017298     -0.011316      0.024411
      8.59110     11.74411      2.54845        -0.005240     -0.000164      0.013787
      5.99462     15.08343      9.75871         0.000402     -0.012305     -0.014141
      8.76410     11.74326      7.42906        -0.014825     -0.013495      0.003086
      6.16633     15.08317     14.63760        -0.018352      0.016356     -0.002596
      8.93412     11.74348     12.30953        -0.008936      0.000211      0.019482
 -----------------------------------------------------------------------------------
    total drift:                               -0.241087      0.002199     -4.606724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.09976966 eV

  energy  without entropy=    -2068.09976966  energy(sigma->0) =    -2068.09976966

 d Force = 0.1429904E-01[ 0.556E-02, 0.230E-01]  d Energy = 0.1373131E-01 0.568E-03
 d Force =-0.8937154E+01[-0.895E+01,-0.892E+01]  d Ewald  = 0.8572634E+00-0.979E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8839: real time      2.8854


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.013731  1 .order   -0.016639   -0.024862   -0.008416
  (g-gl).g = 0.382E-01      g.g   = 0.381E-01  gl.gl    = 0.461E-01
 g(Force)  = 0.364E-01   g(Stress)= 0.162E-02 ortho     =-0.194E-04
 gamma     =   0.82772
 trial     =   0.65336
 opt step  =   0.98770  (harmonic =   0.98770) maximal distance =0.00581886
 next E    = -2068.104831   (d E  =  -0.01879)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0443: real time      0.1096
    FEWALD:  cpu time      0.0182: real time      0.0182
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23608.05 KBytes
  max/ min on nodes  :       5902.34       5901.80

    ORTHCH:  cpu time      0.8797: real time      0.8806
     LOOP+:  cpu time    119.3374: real time    119.5755


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1097: real time      1.1100
    SETDIJ:  cpu time      1.7498: real time      1.7507
     EDDAV:  cpu time     13.0409: real time     13.0489
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.3670: real time      0.3670
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.2742: real time     16.2835

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.5222697E-02  (-0.2477070E+00)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.4136838 magnetization     101.0274298

 Broyden mixing:
  rms(total) = 0.65231E-01    rms(broyden)= 0.65099E-01
  rms(prec ) = 0.66661E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29113.63986270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.18710881
  PAW double counting   =    189883.20389526  -190758.01805256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.35694226
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09458445 eV

  energy without entropy =    -2068.09458445  energy(sigma->0) =    -2068.09458445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1251: real time      1.1392
    SETDIJ:  cpu time      1.7611: real time      1.7620
    EDDIAG:  cpu time      2.5969: real time      2.5993
  RMM-DIIS:  cpu time      8.5377: real time      8.5448
    ORTHCH:  cpu time      0.7475: real time      0.7481
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3594: real time      0.3594
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1301: real time     15.1553

 eigenvalue-minimisations  :  3591
 total energy-change (2. order) :-0.4921090E-02  (-0.4868082E-02)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.3780600 magnetization     101.0237956

 Broyden mixing:
  rms(total) = 0.48060E-01    rms(broyden)= 0.48037E-01
  rms(prec ) = 0.48924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29111.64520402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.01410961
  PAW double counting   =    189798.60417318  -190673.60808855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.99376477
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09950554 eV

  energy without entropy =    -2068.09950554  energy(sigma->0) =    -2068.09950554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1208: real time      1.1384
    SETDIJ:  cpu time      1.7514: real time      1.7519
    EDDIAG:  cpu time      2.4251: real time      2.4273
  RMM-DIIS:  cpu time      8.6179: real time      8.6248
    ORTHCH:  cpu time      0.7309: real time      0.7314
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3606: real time      0.3607
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0089: real time     15.0365

 eigenvalue-minimisations  :  3675
 total energy-change (2. order) :-0.1300693E-02  (-0.1073558E-02)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.4339965 magnetization     101.0142601

 Broyden mixing:
  rms(total) = 0.33324E-01    rms(broyden)= 0.33302E-01
  rms(prec ) = 0.34211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.8052  0.4147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29110.76286556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98945573
  PAW double counting   =    189780.78404476  -190655.61695320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.02375696
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10080623 eV

  energy without entropy =    -2068.10080623  energy(sigma->0) =    -2068.10080623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1236: real time      1.1382
    SETDIJ:  cpu time      1.7574: real time      1.7580
    EDDIAG:  cpu time      2.3909: real time      2.3926
  RMM-DIIS:  cpu time      8.7128: real time      8.7203
    ORTHCH:  cpu time      0.7433: real time      0.7440
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3586: real time      0.3591
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0889: real time     15.1144

 eigenvalue-minimisations  :  3681
 total energy-change (2. order) : 0.2855914E-03  (-0.1979571E-03)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.3935581 magnetization     101.0247524

 Broyden mixing:
  rms(total) = 0.20271E-01    rms(broyden)= 0.20240E-01
  rms(prec ) = 0.20872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  1.1266  0.6562  0.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29110.52787412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89482604
  PAW double counting   =    189775.71297940  -190650.68567999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.02404097
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10052064 eV

  energy without entropy =    -2068.10052064  energy(sigma->0) =    -2068.10052064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1219: real time      1.1372
    SETDIJ:  cpu time      1.7562: real time      1.7567
    EDDIAG:  cpu time      2.4524: real time      2.4544
  RMM-DIIS:  cpu time      7.9916: real time      7.9993
    ORTHCH:  cpu time      0.6954: real time      0.6959
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3572: real time      0.3572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.3768: real time     14.4028

 eigenvalue-minimisations  :  3278
 total energy-change (2. order) : 0.2293446E-03  (-0.6464481E-04)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.4178390 magnetization     101.0209785

 Broyden mixing:
  rms(total) = 0.11758E-01    rms(broyden)= 0.11710E-01
  rms(prec ) = 0.12022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8897
  1.6729  0.9663  0.5963  0.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29110.26563883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.93876137
  PAW double counting   =    189777.03222910  -190651.93075045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.40416148
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10029130 eV

  energy without entropy =    -2068.10029130  energy(sigma->0) =    -2068.10029130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1228: real time      1.1389
    SETDIJ:  cpu time      1.7548: real time      1.7556
    EDDIAG:  cpu time      2.3928: real time      2.3947
  RMM-DIIS:  cpu time      7.0772: real time      7.0829
    ORTHCH:  cpu time      0.7218: real time      0.7224
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3609: real time      0.3610
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     13.4327: real time     13.4579

 eigenvalue-minimisations  :  2721
 total energy-change (2. order) : 0.1472364E-03  (-0.2910134E-04)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.4086410 magnetization     101.0232924

 Broyden mixing:
  rms(total) = 0.49698E-02    rms(broyden)= 0.48583E-02
  rms(prec ) = 0.49231E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9759
  1.9992  1.3057  0.6614  0.5934  0.3197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29110.31756924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.91453796
  PAW double counting   =    189783.82395233  -190658.75331391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.29702021
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10014406 eV

  energy without entropy =    -2068.10014406  energy(sigma->0) =    -2068.10014406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1207: real time      1.1375
    SETDIJ:  cpu time      1.8663: real time      1.8670
    EDDIAG:  cpu time      2.3691: real time      2.3714
  RMM-DIIS:  cpu time      6.1108: real time      6.1163
    ORTHCH:  cpu time      0.7363: real time      0.7369
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     12.2039: real time     12.2297

 eigenvalue-minimisations  :  2137
 total energy-change (2. order) : 0.2804723E-04  (-0.6979394E-05)
 number of electron    1296.0000156 magnetization     144.0000031
 augmentation part      230.4086410 magnetization     101.0232924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72819226
  Ewald energy   TEWEN  =    -60080.50095783
  -Hartree energ DENC   =    -29110.35427286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.92235676
  PAW double counting   =    189787.35913357  -190662.29711376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.25948873
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10011601 eV

  energy without entropy =    -2068.10011601  energy(sigma->0) =    -2068.10011601


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7125       2 -54.7108       3 -54.7122       4 -54.7134       5 -54.7128
       6 -54.7133       7 -54.7054       8 -54.7047       9 -54.7060      10 -54.7050
      11 -54.7045      12 -54.7064      13 -54.7131      14 -54.7118      15 -54.7126
      16 -54.7118      17 -54.7108      18 -54.7119      19 -54.7126      20 -54.7110
      21 -54.7120      22 -54.7135      23 -54.7129      24 -54.7131      25 -54.7052
      26 -54.7048      27 -54.7064      28 -54.7055      29 -54.7044      30 -54.7067
      31 -54.7129      32 -54.7127      33 -54.7126      34 -54.7122      35 -54.7107
      36 -54.7122      37 -76.9989      38 -76.9669      39 -77.0013      40 -76.9635
      41 -77.2646      42 -77.2517      43 -76.8990      44 -76.8952      45 -76.9980
      46 -76.9726      47 -77.0121      48 -76.9619      49 -77.2636      50 -77.2523
      51 -76.8798      52 -76.8970      53 -77.0037      54 -76.9691      55 -77.0108
      56 -76.9616      57 -77.2606      58 -77.2543      59 -76.8825      60 -76.8807
      61 -77.0016      62 -76.9655      63 -76.9867      64 -76.9663      65 -77.2546
      66 -77.2546      67 -76.8822      68 -76.8862      69 -76.9860      70 -76.9545
      71 -76.9961      72 -76.9647      73 -77.2556      74 -77.2505      75 -76.8798
      76 -76.8837      77 -76.9958      78 -76.9660      79 -77.0021      80 -76.9554
      81 -77.2524      82 -77.2536      83 -76.8862      84 -76.8791      85 -77.0101
      86 -76.9620      87 -76.9992      88 -76.9677      89 -77.2544      90 -77.2637
      91 -76.8967      92 -76.8815      93 -77.0009      94 -76.9612      95 -77.0017
      96 -76.9672      97 -77.2513      98 -77.2608      99 -76.8795     100 -76.8977
     101 -77.0107     102 -76.9623     103 -76.9995     104 -76.9737     105 -77.2523
     106 -77.2648     107 -76.8956     108 -76.8793     109 -76.9986     110 -76.9678
     111 -77.0008     112 -76.9636     113 -77.2649     114 -77.2522     115 -76.8986
     116 -76.8954     117 -76.9990     118 -76.9737     119 -77.0121     120 -76.9626
     121 -77.2626     122 -77.2527     123 -76.8798     124 -76.8968     125 -77.0040
     126 -76.9696     127 -77.0104     128 -76.9620     129 -77.2605     130 -77.2549
     131 -76.8824     132 -76.8791     133 -77.0014     134 -76.9664     135 -76.9857
     136 -76.9669     137 -77.2535     138 -77.2552     139 -76.8808     140 -76.8862
     141 -76.9852     142 -76.9555     143 -76.9948     144 -76.9661     145 -77.2547
     146 -77.2519     147 -76.8799     148 -76.8821     149 -76.9954     150 -76.9676
     151 -77.0017     152 -76.9559     153 -77.2518     154 -77.2548     155 -76.8847
     156 -76.8784     157 -77.0100     158 -76.9619     159 -76.9984     160 -76.9682
     161 -77.2541     162 -77.2639     163 -76.8959     164 -76.8822     165 -77.0010
     166 -76.9608     167 -77.0029     168 -76.9668     169 -77.2516     170 -77.2604
     171 -76.8787     172 -76.8981     173 -77.0115     174 -76.9630     175 -76.9985
     176 -76.9734     177 -77.2520     178 -77.2645     179 -76.8958     180 -76.8788
     181 -89.9490     182 -89.9462     183 -89.9494     184 -89.9398     185 -89.9354
     186 -89.9476     187 -89.9364     188 -89.9393     189 -89.9397     190 -89.9397
     191 -89.9405     192 -89.9369     193 -89.9476     194 -89.9483     195 -89.9444
     196 -89.9357     197 -89.9398     198 -89.9492     199 -89.9497     200 -89.9454
     201 -89.9493     202 -89.9403     203 -89.9357     204 -89.9482     205 -89.9360
     206 -89.9396     207 -89.9409     208 -89.9409     209 -89.9409     210 -89.9372
     211 -89.9470     212 -89.9486     213 -89.9441     214 -89.9350     215 -89.9403
     216 -89.9493



 E-fermi :   1.2041     XC(G=0): -10.3040     alpha+bet : -9.3205

 Fermi energy:         1.2041456662

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7037      1.00000
      2     -19.5520      1.00000
      3     -19.5471      1.00000
      4     -19.5336      1.00000
      5     -19.5319      1.00000
      6     -19.4594      1.00000
      7     -19.4594      1.00000
      8     -19.4082      1.00000
      9     -19.4072      1.00000
     10     -19.4046      1.00000
     11     -19.4036      1.00000
     12     -19.4034      1.00000
     13     -19.3995      1.00000
     14     -19.3862      1.00000
     15     -19.3860      1.00000
     16     -19.3787      1.00000
     17     -19.3786      1.00000
     18     -19.3425      1.00000
     19     -19.3424      1.00000
     20     -19.3184      1.00000
     21     -19.3183      1.00000
     22     -19.3106      1.00000
     23     -19.3103      1.00000
     24     -19.2814      1.00000
     25     -19.2813      1.00000
     26     -19.2741      1.00000
     27     -19.2738      1.00000
     28     -19.2610      1.00000
     29     -19.2599      1.00000
     30     -19.2544      1.00000
     31     -19.2523      1.00000
     32     -19.2383      1.00000
     33     -19.2371      1.00000
     34     -19.2363      1.00000
     35     -19.2303      1.00000
     36     -19.1902      1.00000
     37     -18.3705      1.00000
     38     -18.3671      1.00000
     39     -18.3661      1.00000
     40     -18.3618      1.00000
     41     -18.3615      1.00000
     42     -18.3582      1.00000
     43     -18.3021      1.00000
     44     -18.2922      1.00000
     45     -18.2920      1.00000
     46     -18.2909      1.00000
     47     -18.2909      1.00000
     48     -18.2876      1.00000
     49     -18.2874      1.00000
     50     -18.2845      1.00000
     51     -18.2844      1.00000
     52     -18.2712      1.00000
     53     -18.2711      1.00000
     54     -18.2673      1.00000
     55     -18.2670      1.00000
     56     -18.2538      1.00000
     57     -18.2501      1.00000
     58     -18.2225      1.00000
     59     -18.2224      1.00000
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    896      12.2869      0.00000
 Fermi energy:         1.2041456662

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4687      1.00000
      2     -19.3130      1.00000
      3     -19.3076      1.00000
      4     -19.2964      1.00000
      5     -19.2947      1.00000
      6     -19.2182      1.00000
      7     -19.2182      1.00000
      8     -19.1667      1.00000
      9     -19.1655      1.00000
     10     -19.1645      1.00000
     11     -19.1643      1.00000
     12     -19.1621      1.00000
     13     -19.1572      1.00000
     14     -19.1384      1.00000
     15     -19.1382      1.00000
     16     -19.1306      1.00000
     17     -19.1305      1.00000
     18     -19.1019      1.00000
     19     -19.1018      1.00000
     20     -19.0734      1.00000
     21     -19.0732      1.00000
     22     -19.0649      1.00000
     23     -19.0645      1.00000
     24     -19.0340      1.00000
     25     -19.0339      1.00000
     26     -19.0262      1.00000
     27     -19.0258      1.00000
     28     -19.0150      1.00000
     29     -19.0090      1.00000
     30     -18.9971      1.00000
     31     -18.9914      1.00000
     32     -18.9832      1.00000
     33     -18.9828      1.00000
     34     -18.9809      1.00000
     35     -18.9752      1.00000
     36     -18.9366      1.00000
     37     -18.1989      1.00000
     38     -18.1933      1.00000
     39     -18.1655      1.00000
     40     -18.1622      1.00000
     41     -18.1599      1.00000
     42     -18.1571      1.00000
     43     -18.0828      1.00000
     44     -18.0827      1.00000
     45     -18.0771      1.00000
     46     -18.0769      1.00000
     47     -18.0769      1.00000
     48     -18.0669      1.00000
     49     -18.0669      1.00000
     50     -18.0606      1.00000
     51     -18.0605      1.00000
     52     -18.0581      1.00000
     53     -18.0581      1.00000
     54     -18.0531      1.00000
     55     -18.0528      1.00000
     56     -18.0072      1.00000
     57     -18.0058      1.00000
     58     -17.9839      1.00000
     59     -17.9820      1.00000
     60     -17.9787      1.00000
     61     -17.9761      1.00000
     62     -17.9654      1.00000
     63     -17.9652      1.00000
     64     -17.9347      1.00000
     65     -17.9346      1.00000
     66     -17.9162      1.00000
     67     -17.9159      1.00000
     68     -17.8826      1.00000
     69     -17.8779      1.00000
     70     -17.8747      1.00000
     71     -17.8738      1.00000
     72     -17.8513      1.00000
     73     -17.8179      1.00000
     74     -17.8177      1.00000
     75     -17.7621      1.00000
     76     -17.7620      1.00000
     77     -17.7590      1.00000
     78     -17.7589      1.00000
     79     -17.7558      1.00000
     80     -17.7515      1.00000
     81     -17.7485      1.00000
     82     -17.7467      1.00000
     83     -17.7442      1.00000
     84     -17.7355      1.00000
     85     -17.7353      1.00000
     86     -17.7231      1.00000
     87     -17.7221      1.00000
     88     -17.7220      1.00000
     89     -17.7207      1.00000
     90     -17.7187      1.00000
     91     -17.7147      1.00000
     92     -17.7008      1.00000
     93     -17.7006      1.00000
     94     -17.6960      1.00000
     95     -17.6958      1.00000
     96     -17.6776      1.00000
     97     -17.6774      1.00000
     98     -17.6715      1.00000
     99     -17.6713      1.00000
    100     -17.6645      1.00000
    101     -17.6618      1.00000
    102     -17.6569      1.00000
    103     -17.6564      1.00000
    104     -17.6527      1.00000
    105     -17.6521      1.00000
    106     -17.6485      1.00000
    107     -17.6471      1.00000
    108     -17.6363      1.00000
    109     -17.6360      1.00000
    110     -17.6359      1.00000
    111     -17.6327      1.00000
    112     -17.6324      1.00000
    113     -17.6270      1.00000
    114     -17.6245      1.00000
    115     -17.6234      1.00000
    116     -17.6216      1.00000
    117     -17.6068      1.00000
    118     -17.6040      1.00000
    119     -17.6022      1.00000
    120     -17.5987      1.00000
    121     -17.5985      1.00000
    122     -17.5981      1.00000
    123     -17.5979      1.00000
    124     -17.5976      1.00000
    125     -17.5970      1.00000
    126     -17.5952      1.00000
    127     -17.5939      1.00000
    128     -17.5900      1.00000
    129     -17.5885      1.00000
    130     -17.5882      1.00000
    131     -17.5874      1.00000
    132     -17.5854      1.00000
    133     -17.5803      1.00000
    134     -17.5786      1.00000
    135     -17.5784      1.00000
    136     -17.5522      1.00000
    137     -17.5519      1.00000
    138     -17.5465      1.00000
    139     -17.5462      1.00000
    140     -17.5415      1.00000
    141     -17.5412      1.00000
    142     -17.5270      1.00000
    143     -17.5269      1.00000
    144     -17.4909      1.00000
    145      -6.3414      1.00000
    146      -6.3398      1.00000
    147      -6.2981      1.00000
    148      -6.2349      1.00000
    149      -6.2338      1.00000
    150      -6.2121      1.00000
    151      -6.2119      1.00000
    152      -6.1819      1.00000
    153      -6.1817      1.00000
    154      -6.1554      1.00000
    155      -6.1537      1.00000
    156      -6.1491      1.00000
    157      -6.1473      1.00000
    158      -6.1406      1.00000
    159      -6.1141      1.00000
    160      -6.1141      1.00000
    161      -6.1049      1.00000
    162      -6.0985      1.00000
    163      -6.0930      1.00000
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    165      -6.0850      1.00000
    166      -6.0832      1.00000
    167      -6.0505      1.00000
    168      -6.0503      1.00000
    169      -6.0417      1.00000
    170      -6.0415      1.00000
    171      -6.0201      1.00000
    172      -6.0199      1.00000
    173      -6.0199      1.00000
    174      -6.0109      1.00000
    175      -6.0108      1.00000
    176      -6.0092      1.00000
    177      -5.9571      1.00000
    178      -5.9569      1.00000
    179      -5.9473      1.00000
    180      -5.9473      1.00000
    181      -4.8724      1.00000
    182      -4.8142      1.00000
    183      -4.8099      1.00000
    184      -4.7210      1.00000
    185      -4.7210      1.00000
    186      -4.7052      1.00000
    187      -4.7027      1.00000
    188      -4.7004      1.00000
    189      -4.6996      1.00000
    190      -4.6904      1.00000
    191      -4.6902      1.00000
    192      -4.6870      1.00000
    193      -4.6869      1.00000
    194      -4.6773      1.00000
    195      -4.6772      1.00000
    196      -4.6715      1.00000
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    198      -4.6382      1.00000
    199      -4.6372      1.00000
    200      -4.6219      1.00000
    201      -4.6218      1.00000
    202      -4.6011      1.00000
    203      -4.5970      1.00000
    204      -4.5635      1.00000
    205      -4.5633      1.00000
    206      -4.5628      1.00000
    207      -4.5615      1.00000
    208      -4.5601      1.00000
    209      -4.5600      1.00000
    210      -4.5597      1.00000
    211      -4.5586      1.00000
    212      -4.5328      1.00000
    213      -4.5308      1.00000
    214      -4.5307      1.00000
    215      -4.5028      1.00000
    216      -4.4959      1.00000
    217      -4.4233      1.00000
    218      -4.4232      1.00000
    219      -4.4199      1.00000
    220      -4.4170      1.00000
    221      -4.4166      1.00000
    222      -4.4162      1.00000
    223      -4.4032      1.00000
    224      -4.4019      1.00000
    225      -4.4011      1.00000
    226      -4.4002      1.00000
    227      -4.3124      1.00000
    228      -4.3106      1.00000
    229      -4.3103      1.00000
    230      -4.3080      1.00000
    231      -4.3076      1.00000
    232      -4.3073      1.00000
    233      -4.3053      1.00000
    234      -4.3048      1.00000
    235      -4.3014      1.00000
    236      -4.3013      1.00000
    237      -4.2984      1.00000
    238      -4.2983      1.00000
    239      -4.2938      1.00000
    240      -4.2936      1.00000
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    242      -4.2837      1.00000
    243      -4.2688      1.00000
    244      -4.2659      1.00000
    245      -4.2293      1.00000
    246      -4.2230      1.00000
    247      -4.2201      1.00000
    248      -4.2187      1.00000
    249      -4.1475      1.00000
    250      -4.1474      1.00000
    251      -4.1094      1.00000
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    253      -4.0860      1.00000
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    255      -4.0526      1.00000
    256      -4.0484      1.00000
    257      -4.0480      1.00000
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    259      -4.0404      1.00000
    260      -4.0402      1.00000
    261      -4.0400      1.00000
    262      -4.0362      1.00000
    263      -4.0351      1.00000
    264      -4.0342      1.00000
    265      -4.0257      1.00000
    266      -4.0214      1.00000
    267      -4.0183      1.00000
    268      -4.0001      1.00000
    269      -4.0001      1.00000
    270      -3.9938      1.00000
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    274      -3.9688      1.00000
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    300      -3.0727      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.679  -0.062  -0.101  -0.048  -0.147 -11.070  -0.060  -0.098
 -0.062 -10.957   0.036  -0.124  -0.023  -0.060 -11.338   0.035
 -0.101   0.036 -10.502   0.038   0.136  -0.098   0.035 -10.898
 -0.048  -0.124   0.038 -10.711   0.049  -0.047  -0.120   0.037
 -0.147  -0.023   0.136   0.049 -10.655  -0.142  -0.023   0.132
-11.070  -0.060  -0.098  -0.047  -0.142 -11.422  -0.058  -0.094
 -0.060 -11.338   0.035  -0.120  -0.023  -0.058 -11.682   0.034
 -0.098   0.035 -10.898   0.037   0.132  -0.094   0.034 -11.257
 -0.047  -0.120   0.037 -11.101   0.048  -0.045  -0.117   0.036
 -0.142  -0.023   0.132   0.048 -11.047  -0.138  -0.022   0.127
 -0.002  -0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003  -0.000   0.007   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.034   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.048   0.029  -0.028   0.008
  0.011   0.009   0.062  -0.011  -0.006   0.010   0.010   0.062
  0.044   0.011  -0.014  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.690   0.029   0.225   0.104   0.092  -8.186   0.028   0.217
  0.029  -7.544  -0.034   0.004   0.024   0.028  -8.045  -0.033
  0.225  -0.034  -7.882  -0.003  -0.232   0.217  -0.033  -8.373
  0.104   0.004  -0.003  -7.586  -0.119   0.101   0.004  -0.003
  0.092   0.024  -0.232  -0.119  -7.694   0.089   0.024  -0.225
 -8.186   0.028   0.217   0.101   0.089  -8.641   0.027   0.210
  0.028  -8.045  -0.033   0.004   0.024   0.027  -8.504  -0.032
  0.217  -0.033  -8.373  -0.003  -0.225   0.210  -0.032  -8.823
  0.101   0.004  -0.003  -8.087  -0.115   0.098   0.005  -0.003
  0.089   0.024  -0.225  -0.115  -8.190   0.086   0.024  -0.217
  0.058  -0.015   0.005   0.023  -0.061   0.058  -0.015   0.005
  0.113  -0.030   0.010   0.044  -0.120   0.113  -0.030   0.010
 -0.008   0.027  -0.006  -0.008  -0.035  -0.006   0.025  -0.006
 -0.008  -0.011  -0.042   0.033   0.002  -0.007  -0.010  -0.037
 -0.035  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.015   0.036  -0.010  -0.010  -0.047  -0.013   0.034  -0.009
 -0.010  -0.013  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.935  -0.224   2.087  -1.641   1.806  -9.288   0.281  -1.336   1.943  -1.205  -0.681   0.111  -0.682  -0.187  -0.985   0.104
 -0.224  10.797   0.330   0.006  -1.962   0.280  -8.492  -0.394   0.067   2.038   0.182  -0.037   0.773  -0.294  -0.037  -0.113
  2.087   0.330   9.128  -2.097  -2.424  -1.333  -0.395  -8.197   1.806   1.609   0.083  -0.063  -0.001  -1.297  -0.114   0.013
 -1.641   0.006  -2.097  10.167   0.565   1.945   0.065   1.803  -8.061  -0.832  -0.464   0.044   0.031   0.530   0.746  -0.006
  1.806  -1.962  -2.424   0.565  10.027  -1.205   2.035   1.614  -0.829  -8.464   0.678  -0.071  -1.057   0.227   0.240   0.167
 -9.288   0.280  -1.333   1.945  -1.205   8.905  -0.346   0.664  -2.249   0.701   0.728  -0.138   0.695   0.171   1.089  -0.103
  0.281  -8.492  -0.395   0.065   2.035  -0.346   7.508   0.468  -0.144  -2.129  -0.188   0.043  -0.808   0.316   0.049   0.127
 -1.336  -0.394  -8.197   1.803   1.614   0.664   0.468   8.448  -1.596  -0.875  -0.097   0.060   0.032   1.420   0.021  -0.014
  1.943   0.067   1.806  -8.061  -0.829  -2.249  -0.144  -1.596   7.250   1.106   0.505  -0.069  -0.018  -0.563  -0.805   0.003
 -1.205   2.038   1.609  -0.832  -8.464   0.701  -2.129  -0.875   1.106   8.142  -0.777   0.107   1.123  -0.199  -0.328  -0.186
 -0.681   0.182   0.083  -0.464   0.678   0.728  -0.188  -0.097   0.505  -0.777   3.296  -0.616   0.078   0.042  -0.072  -0.017
  0.111  -0.037  -0.063   0.044  -0.071  -0.138   0.043   0.060  -0.069   0.107  -0.616   0.144  -0.018  -0.004   0.012   0.003
 -0.682   0.773  -0.001   0.031  -1.057   0.695  -0.808   0.032  -0.018   1.123   0.078  -0.018   0.620  -0.023   0.074  -0.103
 -0.187  -0.294  -1.297   0.530   0.227   0.171   0.316   1.420  -0.563  -0.199   0.042  -0.004  -0.023   0.510   0.062   0.004
 -0.985  -0.037  -0.114   0.746   0.240   1.089   0.049   0.021  -0.805  -0.328  -0.072   0.012   0.074   0.062   0.440  -0.012
  0.104  -0.113   0.013  -0.006   0.167  -0.103   0.127  -0.014   0.003  -0.186  -0.017   0.003  -0.103   0.004  -0.012   0.020
  0.006   0.042   0.209  -0.057  -0.018  -0.008  -0.050  -0.244   0.073   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.163  -0.005  -0.022  -0.119  -0.043  -0.191   0.001   0.025   0.137   0.065   0.018  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.653   0.011   2.736  -0.306   2.457  -5.070   0.018  -2.109   0.332  -1.955   0.011  -0.038  -0.312  -0.186  -0.198   0.035
  0.011   9.204   0.047   0.161  -0.915   0.014  -6.232  -0.060  -0.112   0.787  -0.004   0.003   0.274  -0.106  -0.062  -0.014
  2.736   0.047   5.144  -1.935  -2.979  -2.114  -0.068  -3.139   1.600   2.286  -0.076  -0.025   0.025  -0.332  -0.213   0.006
 -0.306   0.161  -1.935   8.274  -0.070   0.336  -0.114   1.593  -5.503  -0.034  -0.078  -0.037   0.013   0.278   0.210  -0.007
  2.457  -0.915  -2.979  -0.070   7.064  -1.961   0.782   2.291  -0.029  -4.594   0.053   0.066  -0.348   0.180  -0.041   0.023
 -5.070   0.014  -2.114   0.336  -1.961   3.225  -0.026   1.660  -0.284   1.548  -0.024   0.030   0.223   0.141   0.121  -0.025
  0.018  -6.232  -0.068  -0.114   0.782  -0.026   4.115   0.056   0.078  -0.636   0.007  -0.002  -0.193   0.073   0.042   0.010
 -2.109  -0.060  -3.139   1.593   2.291   1.660   0.056   1.716  -1.280  -1.798   0.058   0.016  -0.026   0.215   0.182  -0.005
  0.332  -0.112   1.600  -5.503  -0.029  -0.284   0.078  -1.280   3.571   0.041   0.041   0.026  -0.012  -0.201  -0.143   0.005
 -1.955   0.787   2.286  -0.034  -4.594   1.548  -0.636  -1.798   0.041   2.852  -0.013  -0.049   0.240  -0.140   0.048  -0.017
  0.011  -0.004  -0.076  -0.078   0.053  -0.024   0.007   0.058   0.041  -0.013  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.003  -0.025  -0.037   0.066   0.030  -0.002   0.016   0.026  -0.049   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.312   0.274   0.025   0.013  -0.348   0.223  -0.193  -0.026  -0.012   0.240  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.186  -0.106  -0.332   0.278   0.180   0.141   0.073   0.215  -0.201  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.198  -0.062  -0.213   0.210  -0.041   0.121   0.042   0.182  -0.143   0.048  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.014   0.006  -0.007   0.023  -0.025   0.010  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.010  -0.006  -0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.002  -0.006   0.021   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.792   6.018   7.313
    2        0.504   0.796   6.021   7.320
    3        0.502   0.791   6.017   7.309
    4        0.503   0.794   6.019   7.317
    5        0.502   0.792   6.017   7.311
    6        0.501   0.790   6.015   7.307
    7        0.504   0.795   6.021   7.319
    8        0.504   0.795   6.021   7.319
    9        0.502   0.790   6.016   7.308
   10        0.504   0.795   6.021   7.320
   11        0.504   0.795   6.021   7.320
   12        0.502   0.791   6.016   7.309
   13        0.503   0.794   6.020   7.317
   14        0.502   0.792   6.017   7.311
   15        0.501   0.790   6.015   7.307
   16        0.503   0.793   6.018   7.314
   17        0.504   0.795   6.020   7.319
   18        0.502   0.791   6.017   7.310
   19        0.503   0.792   6.018   7.313
   20        0.504   0.796   6.021   7.320
   21        0.502   0.791   6.017   7.311
   22        0.503   0.794   6.020   7.317
   23        0.502   0.792   6.018   7.312
   24        0.501   0.790   6.015   7.307
   25        0.504   0.795   6.021   7.319
   26        0.504   0.795   6.021   7.319
   27        0.502   0.791   6.016   7.309
   28        0.504   0.795   6.021   7.319
   29        0.504   0.795   6.021   7.320
   30        0.502   0.790   6.016   7.308
   31        0.503   0.794   6.020   7.317
   32        0.502   0.791   6.017   7.311
   33        0.501   0.790   6.015   7.306
   34        0.503   0.792   6.018   7.313
   35        0.504   0.795   6.021   7.320
   36        0.502   0.791   6.017   7.310
   37        1.599   3.543   0.000   5.142
   38        1.600   3.540   0.000   5.139
   39        1.599   3.544   0.000   5.143
   40        1.600   3.539   0.000   5.139
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.158
   43        1.598   3.562   0.000   5.159
   44        1.598   3.562   0.000   5.159
   45        1.599   3.543   0.000   5.142
   46        1.600   3.540   0.000   5.140
   47        1.599   3.546   0.000   5.145
   48        1.600   3.539   0.000   5.139
   49        1.598   3.561   0.000   5.159
   50        1.598   3.561   0.000   5.158
   51        1.598   3.560   0.000   5.157
   52        1.598   3.562   0.000   5.160
   53        1.599   3.545   0.000   5.144
   54        1.600   3.539   0.000   5.139
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.561   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.560   0.000   5.158
   60        1.597   3.560   0.000   5.157
   61        1.599   3.545   0.000   5.144
   62        1.600   3.540   0.000   5.139
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.140
   65        1.598   3.560   0.000   5.158
   66        1.598   3.560   0.000   5.158
   67        1.598   3.561   0.000   5.158
   68        1.598   3.561   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.538   0.000   5.138
   71        1.599   3.544   0.000   5.143
   72        1.600   3.539   0.000   5.139
   73        1.598   3.560   0.000   5.158
   74        1.598   3.561   0.000   5.159
   75        1.597   3.560   0.000   5.158
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.600   3.540   0.000   5.140
   79        1.599   3.545   0.000   5.144
   80        1.600   3.538   0.000   5.138
   81        1.598   3.561   0.000   5.159
   82        1.598   3.560   0.000   5.158
   83        1.598   3.561   0.000   5.159
   84        1.597   3.560   0.000   5.158
   85        1.599   3.544   0.000   5.143
   86        1.600   3.539   0.000   5.139
   87        1.599   3.543   0.000   5.142
   88        1.600   3.539   0.000   5.139
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.598   3.562   0.000   5.160
   92        1.598   3.560   0.000   5.157
   93        1.599   3.544   0.000   5.143
   94        1.600   3.540   0.000   5.140
   95        1.599   3.545   0.000   5.144
   96        1.600   3.540   0.000   5.140
   97        1.598   3.561   0.000   5.158
   98        1.598   3.561   0.000   5.159
   99        1.597   3.560   0.000   5.157
  100        1.598   3.562   0.000   5.159
  101        1.599   3.546   0.000   5.145
  102        1.600   3.539   0.000   5.139
  103        1.599   3.543   0.000   5.142
  104        1.600   3.540   0.000   5.140
  105        1.598   3.561   0.000   5.158
  106        1.598   3.561   0.000   5.159
  107        1.598   3.562   0.000   5.159
  108        1.598   3.559   0.000   5.157
  109        1.599   3.543   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.544   0.000   5.143
  112        1.600   3.539   0.000   5.139
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.598   3.562   0.000   5.159
  116        1.598   3.562   0.000   5.159
  117        1.599   3.543   0.000   5.142
  118        1.600   3.540   0.000   5.140
  119        1.599   3.546   0.000   5.145
  120        1.600   3.539   0.000   5.139
  121        1.598   3.561   0.000   5.159
  122        1.598   3.560   0.000   5.158
  123        1.598   3.559   0.000   5.157
  124        1.598   3.562   0.000   5.160
  125        1.599   3.545   0.000   5.144
  126        1.600   3.539   0.000   5.139
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.561   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.598   3.560   0.000   5.157
  132        1.597   3.560   0.000   5.157
  133        1.599   3.545   0.000   5.144
  134        1.600   3.540   0.000   5.139
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.140
  137        1.598   3.560   0.000   5.158
  138        1.598   3.560   0.000   5.158
  139        1.597   3.560   0.000   5.158
  140        1.598   3.561   0.000   5.159
  141        1.599   3.543   0.000   5.142
  142        1.600   3.538   0.000   5.138
  143        1.599   3.544   0.000   5.143
  144        1.600   3.540   0.000   5.139
  145        1.598   3.560   0.000   5.158
  146        1.598   3.561   0.000   5.159
  147        1.597   3.561   0.000   5.158
  148        1.598   3.561   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.140
  151        1.599   3.545   0.000   5.143
  152        1.600   3.538   0.000   5.138
  153        1.598   3.561   0.000   5.159
  154        1.598   3.560   0.000   5.158
  155        1.597   3.561   0.000   5.158
  156        1.597   3.560   0.000   5.158
  157        1.599   3.544   0.000   5.143
  158        1.600   3.539   0.000   5.139
  159        1.599   3.543   0.000   5.142
  160        1.600   3.539   0.000   5.139
  161        1.598   3.561   0.000   5.159
  162        1.598   3.561   0.000   5.159
  163        1.598   3.562   0.000   5.160
  164        1.598   3.560   0.000   5.158
  165        1.599   3.544   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.545   0.000   5.144
  168        1.600   3.540   0.000   5.139
  169        1.598   3.560   0.000   5.158
  170        1.598   3.561   0.000   5.159
  171        1.597   3.560   0.000   5.157
  172        1.598   3.562   0.000   5.159
  173        1.599   3.546   0.000   5.145
  174        1.600   3.539   0.000   5.139
  175        1.599   3.543   0.000   5.142
  176        1.600   3.540   0.000   5.140
  177        1.598   3.560   0.000   5.158
  178        1.598   3.561   0.000   5.159
  179        1.598   3.562   0.000   5.159
  180        1.598   3.559   0.000   5.157
  181        0.658   1.017   0.000   1.675
  182        0.659   1.019   0.000   1.678
  183        0.658   1.017   0.000   1.675
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.019   0.000   1.677
  187        0.659   1.020   0.000   1.679
  188        0.659   1.019   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.659   1.019   0.000   1.677
  191        0.659   1.019   0.000   1.677
  192        0.659   1.020   0.000   1.679
  193        0.659   1.019   0.000   1.677
  194        0.658   1.017   0.000   1.676
  195        0.659   1.020   0.000   1.678
  196        0.659   1.021   0.000   1.680
  197        0.659   1.021   0.000   1.680
  198        0.658   1.017   0.000   1.675
  199        0.658   1.017   0.000   1.675
  200        0.659   1.019   0.000   1.678
  201        0.658   1.017   0.000   1.675
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.019   0.000   1.677
  205        0.659   1.020   0.000   1.679
  206        0.659   1.019   0.000   1.678
  207        0.659   1.019   0.000   1.677
  208        0.659   1.018   0.000   1.677
  209        0.659   1.018   0.000   1.677
  210        0.659   1.020   0.000   1.679
  211        0.659   1.019   0.000   1.677
  212        0.658   1.017   0.000   1.676
  213        0.659   1.020   0.000   1.678
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.658   1.017   0.000   1.675
--------------------------------------------------
tot        271.989 576.615 216.6621065.266



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.220   3.309
    2        0.020   0.069   3.217   3.307
    3        0.020   0.069   3.222   3.311
    4        0.020   0.069   3.218   3.308
    5        0.020   0.069   3.221   3.310
    6        0.020   0.069   3.224   3.314
    7        0.020   0.069   3.216   3.305
    8        0.020   0.069   3.216   3.305
    9        0.020   0.069   3.221   3.310
   10        0.020   0.069   3.216   3.305
   11        0.020   0.069   3.216   3.305
   12        0.020   0.069   3.220   3.310
   13        0.020   0.069   3.218   3.308
   14        0.020   0.069   3.221   3.310
   15        0.020   0.069   3.224   3.313
   16        0.020   0.069   3.219   3.309
   17        0.020   0.069   3.218   3.308
   18        0.020   0.069   3.221   3.310
   19        0.020   0.069   3.220   3.309
   20        0.020   0.069   3.217   3.307
   21        0.020   0.069   3.221   3.310
   22        0.020   0.069   3.218   3.308
   23        0.020   0.069   3.221   3.310
   24        0.020   0.069   3.224   3.314
   25        0.020   0.069   3.216   3.305
   26        0.020   0.069   3.216   3.305
   27        0.020   0.069   3.220   3.310
   28        0.020   0.069   3.216   3.305
   29        0.020   0.069   3.215   3.305
   30        0.020   0.069   3.221   3.310
   31        0.020   0.069   3.218   3.308
   32        0.020   0.069   3.221   3.310
   33        0.020   0.069   3.225   3.314
   34        0.020   0.069   3.220   3.309
   35        0.020   0.069   3.218   3.307
   36        0.020   0.069   3.221   3.311
   37        0.006   0.136   0.000   0.142
   38        0.006   0.116   0.000   0.122
   39        0.006   0.135   0.000   0.142
   40        0.006   0.116   0.000   0.122
   41        0.009   0.043   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.144
   45        0.006   0.136   0.000   0.142
   46        0.006   0.116   0.000   0.122
   47        0.006   0.135   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.052
   50        0.009   0.044   0.000   0.052
   51        0.012   0.131   0.000   0.143
   52        0.012   0.132   0.000   0.143
   53        0.006   0.136   0.000   0.142
   54        0.006   0.116   0.000   0.122
   55        0.006   0.135   0.000   0.142
   56        0.006   0.116   0.000   0.122
   57        0.009   0.043   0.000   0.051
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.132   0.000   0.143
   61        0.006   0.136   0.000   0.142
   62        0.006   0.117   0.000   0.123
   63        0.006   0.135   0.000   0.142
   64        0.006   0.118   0.000   0.124
   65        0.009   0.044   0.000   0.053
   66        0.009   0.044   0.000   0.053
   67        0.012   0.132   0.000   0.144
   68        0.012   0.132   0.000   0.143
   69        0.006   0.135   0.000   0.142
   70        0.006   0.117   0.000   0.123
   71        0.006   0.136   0.000   0.142
   72        0.006   0.117   0.000   0.123
   73        0.009   0.044   0.000   0.053
   74        0.009   0.044   0.000   0.052
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.144
   77        0.006   0.136   0.000   0.142
   78        0.006   0.118   0.000   0.124
   79        0.006   0.136   0.000   0.142
   80        0.006   0.117   0.000   0.123
   81        0.009   0.044   0.000   0.052
   82        0.009   0.044   0.000   0.053
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.135   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.136   0.000   0.142
   88        0.006   0.116   0.000   0.122
   89        0.009   0.044   0.000   0.053
   90        0.009   0.044   0.000   0.052
   91        0.012   0.132   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.135   0.000   0.142
   94        0.006   0.116   0.000   0.121
   95        0.006   0.136   0.000   0.142
   96        0.006   0.116   0.000   0.122
   97        0.009   0.044   0.000   0.053
   98        0.009   0.043   0.000   0.051
   99        0.012   0.132   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.135   0.000   0.142
  102        0.006   0.116   0.000   0.122
  103        0.006   0.136   0.000   0.142
  104        0.006   0.116   0.000   0.122
  105        0.009   0.044   0.000   0.052
  106        0.009   0.043   0.000   0.052
  107        0.012   0.132   0.000   0.144
  108        0.012   0.131   0.000   0.143
  109        0.006   0.136   0.000   0.142
  110        0.006   0.116   0.000   0.122
  111        0.006   0.135   0.000   0.142
  112        0.006   0.116   0.000   0.122
  113        0.009   0.043   0.000   0.052
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.144
  117        0.006   0.136   0.000   0.142
  118        0.006   0.116   0.000   0.122
  119        0.006   0.135   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.052
  122        0.009   0.044   0.000   0.052
  123        0.012   0.131   0.000   0.143
  124        0.012   0.132   0.000   0.143
  125        0.006   0.136   0.000   0.142
  126        0.006   0.116   0.000   0.122
  127        0.006   0.135   0.000   0.142
  128        0.006   0.116   0.000   0.121
  129        0.009   0.043   0.000   0.051
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.132   0.000   0.143
  133        0.006   0.136   0.000   0.142
  134        0.006   0.117   0.000   0.123
  135        0.006   0.135   0.000   0.142
  136        0.006   0.118   0.000   0.124
  137        0.009   0.044   0.000   0.053
  138        0.009   0.044   0.000   0.053
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.135   0.000   0.142
  142        0.006   0.117   0.000   0.123
  143        0.006   0.136   0.000   0.142
  144        0.006   0.117   0.000   0.123
  145        0.009   0.044   0.000   0.053
  146        0.009   0.044   0.000   0.052
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.144
  149        0.006   0.136   0.000   0.142
  150        0.006   0.118   0.000   0.124
  151        0.006   0.136   0.000   0.142
  152        0.006   0.117   0.000   0.123
  153        0.009   0.044   0.000   0.052
  154        0.009   0.044   0.000   0.053
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.143
  157        0.006   0.135   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.136   0.000   0.142
  160        0.006   0.116   0.000   0.122
  161        0.009   0.044   0.000   0.053
  162        0.009   0.044   0.000   0.052
  163        0.012   0.132   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.135   0.000   0.142
  166        0.006   0.115   0.000   0.121
  167        0.006   0.136   0.000   0.142
  168        0.006   0.116   0.000   0.122
  169        0.009   0.044   0.000   0.053
  170        0.009   0.043   0.000   0.051
  171        0.012   0.132   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.135   0.000   0.142
  174        0.006   0.116   0.000   0.122
  175        0.006   0.136   0.000   0.142
  176        0.006   0.116   0.000   0.122
  177        0.009   0.044   0.000   0.052
  178        0.009   0.043   0.000   0.052
  179        0.012   0.132   0.000   0.144
  180        0.012   0.131   0.000   0.143
  181        0.011   0.024   0.000   0.035
  182        0.011   0.024   0.000   0.035
  183        0.011   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.011   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.011   0.024   0.000   0.035
  195        0.011   0.024   0.000   0.035
  196        0.011   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.011   0.024   0.000   0.035
  199        0.011   0.024   0.000   0.035
  200        0.011   0.024   0.000   0.035
  201        0.011   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.011   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.011   0.024   0.000   0.035
  213        0.011   0.024   0.000   0.035
  214        0.011   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.011   0.024   0.000   0.035
--------------------------------------------------
tot          2.288  18.743 115.896 136.927

    CHARGE:  cpu time      0.1198: real time      0.1198
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0163: real time      1.0168
    STRESS:  cpu time      7.4467: real time      7.4514
    FORCOR:  cpu time      1.1223: real time      1.1229
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.72819  3260.72819  3260.72819
  Ewald  -23295.40905-17295.10794-19490.87698    -0.39031     0.01825  1264.01753
  Hartree  8154.59763 10864.82445 10090.96614    -0.24108     0.05816   604.11992
  E(xc)   -6626.38322 -6634.11360 -6630.65775     0.00073     0.00152     3.06785
  Local   -3874.86503-12453.56644 -9538.58694     0.63304    -0.09410 -1914.00666
  n-local -2854.30432 -2775.33021 -2808.78896    -0.00511    -0.00792    -0.55805
  augment  2454.89122  2406.79217  2426.01678    -0.00089     0.00345    -2.59167
  Kinetic 22778.28155 22626.67532 22691.98774     0.01491     0.01949    46.77038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.46302     0.90195     0.78822     0.01130    -0.00115     0.81931
  in kB      -1.47134     0.53880     0.47086     0.00675    -0.00069     0.48943
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.04
      direct lattice vectors                 reciprocal lattice vectors
    11.389948168 -0.000023261  0.439684834     0.087916127  0.000000179 -0.003093422
    -0.000034384 16.100831659 -0.000046833     0.000000120  0.062108593  0.000000177
     0.515295082 -0.000042840 14.644865815    -0.002639518  0.000000193  0.068376190

  length of vectors
    11.398431560 16.100831659 14.653928611     0.087970533  0.062108593  0.068427118


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.179E+02 0.187E+02   0.305E+02 -.174E+02 -.183E+02   0.215E+01 -.571E+00 -.495E+00   0.318E-03 0.215E-02 -.510E-03
   -.331E+02 -.173E+02 0.194E+02   0.310E+02 0.168E+02 -.190E+02   0.217E+01 0.568E+00 -.488E+00   0.326E-03 0.860E-03 0.152E-02
   -.319E+02 0.174E+02 0.190E+02   0.299E+02 -.169E+02 -.186E+02   0.216E+01 -.572E+00 -.502E+00   0.161E-02 0.174E-02 0.366E-03
   -.328E+02 -.168E+02 0.193E+02   0.308E+02 0.163E+02 -.189E+02   0.216E+01 0.560E+00 -.481E+00   0.886E-03 0.846E-03 0.843E-04
   -.324E+02 0.181E+02 0.193E+02   0.303E+02 -.176E+02 -.188E+02   0.216E+01 -.583E+00 -.512E+00   0.238E-03 0.252E-02 0.875E-03
   -.323E+02 -.168E+02 0.193E+02   0.303E+02 0.163E+02 -.189E+02   0.217E+01 0.572E+00 -.492E+00   0.223E-02 0.138E-02 0.727E-03
   -.320E+02 0.170E+02 0.197E+02   0.299E+02 -.165E+02 -.193E+02   0.215E+01 -.592E+00 -.523E+00   0.806E-03 -.323E-03 0.529E-03
   -.316E+02 -.168E+02 0.191E+02   0.296E+02 0.163E+02 -.187E+02   0.215E+01 0.588E+00 -.515E+00   0.127E-02 0.109E-02 0.109E-02
   -.319E+02 0.173E+02 0.192E+02   0.298E+02 -.168E+02 -.187E+02   0.216E+01 -.613E+00 -.522E+00   0.142E-02 -.643E-03 0.411E-03
   -.320E+02 -.171E+02 0.197E+02   0.300E+02 0.166E+02 -.192E+02   0.215E+01 0.592E+00 -.522E+00   0.714E-03 0.685E-03 0.452E-03
   -.317E+02 0.168E+02 0.191E+02   0.296E+02 -.162E+02 -.187E+02   0.215E+01 -.590E+00 -.515E+00   0.130E-02 -.837E-03 0.101E-02
   -.319E+02 -.174E+02 0.191E+02   0.298E+02 0.169E+02 -.187E+02   0.216E+01 0.613E+00 -.522E+00   0.140E-02 0.810E-03 0.489E-03
   -.327E+02 0.169E+02 0.192E+02   0.307E+02 -.163E+02 -.188E+02   0.216E+01 -.558E+00 -.478E+00   0.874E-03 -.127E-02 0.150E-03
   -.324E+02 -.181E+02 0.193E+02   0.303E+02 0.176E+02 -.189E+02   0.216E+01 0.584E+00 -.513E+00   0.300E-03 -.239E-02 0.776E-03
   -.323E+02 0.169E+02 0.193E+02   0.303E+02 -.164E+02 -.189E+02   0.217E+01 -.572E+00 -.491E+00   0.221E-02 -.146E-02 0.681E-03
   -.324E+02 -.178E+02 0.188E+02   0.304E+02 0.173E+02 -.184E+02   0.215E+01 0.569E+00 -.494E+00   0.367E-03 -.199E-02 -.528E-03
   -.330E+02 0.174E+02 0.192E+02   0.310E+02 -.169E+02 -.188E+02   0.217E+01 -.568E+00 -.485E+00   0.351E-03 -.108E-02 0.148E-02
   -.320E+02 -.174E+02 0.190E+02   0.299E+02 0.168E+02 -.186E+02   0.216E+01 0.571E+00 -.503E+00   0.148E-02 -.167E-02 0.502E-03
   -.324E+02 0.179E+02 0.187E+02   0.304E+02 -.173E+02 -.183E+02   0.215E+01 -.570E+00 -.495E+00   0.367E-03 0.210E-02 -.549E-03
   -.331E+02 -.173E+02 0.194E+02   0.310E+02 0.168E+02 -.189E+02   0.217E+01 0.567E+00 -.486E+00   0.344E-03 0.884E-03 0.143E-02
   -.319E+02 0.174E+02 0.190E+02   0.298E+02 -.168E+02 -.186E+02   0.216E+01 -.571E+00 -.503E+00   0.152E-02 0.172E-02 0.463E-03
   -.328E+02 -.168E+02 0.193E+02   0.307E+02 0.163E+02 -.188E+02   0.216E+01 0.560E+00 -.480E+00   0.879E-03 0.830E-03 0.847E-04
   -.324E+02 0.181E+02 0.193E+02   0.303E+02 -.176E+02 -.189E+02   0.216E+01 -.584E+00 -.513E+00   0.188E-03 0.249E-02 0.904E-03
   -.323E+02 -.168E+02 0.193E+02   0.302E+02 0.162E+02 -.189E+02   0.217E+01 0.571E+00 -.492E+00   0.220E-02 0.136E-02 0.780E-03
   -.319E+02 0.170E+02 0.197E+02   0.298E+02 -.164E+02 -.193E+02   0.215E+01 -.592E+00 -.525E+00   0.843E-03 -.378E-03 0.490E-03
   -.316E+02 -.168E+02 0.191E+02   0.295E+02 0.163E+02 -.186E+02   0.215E+01 0.588E+00 -.515E+00   0.131E-02 0.108E-02 0.101E-02
   -.319E+02 0.173E+02 0.191E+02   0.298E+02 -.168E+02 -.186E+02   0.216E+01 -.613E+00 -.521E+00   0.146E-02 -.764E-03 0.321E-03
   -.319E+02 -.171E+02 0.197E+02   0.299E+02 0.165E+02 -.193E+02   0.215E+01 0.592E+00 -.523E+00   0.788E-03 0.724E-03 0.379E-03
   -.316E+02 0.168E+02 0.191E+02   0.295E+02 -.162E+02 -.187E+02   0.215E+01 -.589E+00 -.517E+00   0.138E-02 -.895E-03 0.101E-02
   -.319E+02 -.174E+02 0.191E+02   0.298E+02 0.168E+02 -.186E+02   0.216E+01 0.614E+00 -.522E+00   0.141E-02 0.827E-03 0.422E-03
   -.327E+02 0.169E+02 0.192E+02   0.307E+02 -.164E+02 -.188E+02   0.216E+01 -.559E+00 -.480E+00   0.936E-03 -.128E-02 0.287E-03
   -.324E+02 -.182E+02 0.193E+02   0.303E+02 0.176E+02 -.189E+02   0.216E+01 0.585E+00 -.512E+00   0.203E-03 -.242E-02 0.795E-03
   -.323E+02 0.169E+02 0.194E+02   0.302E+02 -.163E+02 -.189E+02   0.217E+01 -.571E+00 -.492E+00   0.225E-02 -.146E-02 0.583E-03
   -.324E+02 -.178E+02 0.188E+02   0.304E+02 0.173E+02 -.183E+02   0.215E+01 0.569E+00 -.494E+00   0.411E-03 -.198E-02 -.534E-03
   -.330E+02 0.173E+02 0.192E+02   0.310E+02 -.168E+02 -.188E+02   0.217E+01 -.565E+00 -.484E+00   0.362E-03 -.111E-02 0.147E-02
   -.319E+02 -.174E+02 0.190E+02   0.299E+02 0.168E+02 -.185E+02   0.216E+01 0.572E+00 -.503E+00   0.154E-02 -.163E-02 0.448E-03
   -.791E+02 0.205E+02 -.992E+02   0.105E+03 -.318E+02 0.108E+03   -.255E+02 0.113E+02 -.907E+01   0.164E-02 -.321E-03 -.182E-02
   0.883E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.785E+02   0.265E+02 0.461E+01 0.151E+02   -.569E-03 0.895E-03 -.385E-03
   -.793E+02 -.191E+02 -.984E+02   0.105E+03 0.302E+02 0.107E+03   -.255E+02 -.112E+02 -.903E+01   0.135E-02 0.227E-02 -.305E-02
   0.872E+02 -.994E+02 0.633E+02   -.114E+03 0.104E+03 -.786E+02   0.264E+02 -.462E+01 0.153E+02   -.106E-02 0.190E-02 0.439E-04
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   0.884E+02 -.100E+03 0.629E+02   -.115E+03 0.105E+03 -.781E+02   0.266E+02 -.483E+01 0.151E+02   -.637E-03 -.376E-02 0.146E-02
   -.101E+03 0.581E+01 0.593E+02   0.114E+03 0.104E+02 -.747E+02   -.127E+02 -.162E+02 0.154E+02   -.255E-02 0.369E-02 0.473E-03
   -.102E+03 -.720E+01 0.593E+02   0.115E+03 -.890E+01 -.747E+02   -.127E+02 0.162E+02 0.154E+02   -.329E-02 -.508E-02 0.711E-03
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   0.873E+02 0.992E+02 0.631E+02   -.114E+03 -.104E+03 -.784E+02   0.264E+02 0.466E+01 0.152E+02   -.655E-03 -.132E-02 0.564E-03
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   -.798E+02 0.193E+02 -.995E+02   0.105E+03 -.304E+02 0.109E+03   -.255E+02 0.111E+02 -.901E+01   0.591E-03 -.151E-02 0.696E-04
   0.872E+02 0.993E+02 0.633E+02   -.113E+03 -.104E+03 -.786E+02   0.264E+02 0.461E+01 0.153E+02   -.100E-02 -.152E-02 0.311E-03
   -.791E+02 -.205E+02 -.992E+02   0.105E+03 0.317E+02 0.108E+03   -.255E+02 -.113E+02 -.907E+01   0.159E-02 0.437E-03 -.127E-02
   0.889E+02 -.101E+03 0.636E+02   -.115E+03 0.105E+03 -.788E+02   0.265E+02 -.465E+01 0.152E+02   0.291E-04 0.106E-02 0.450E-03
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   0.693E+01 -.194E+02 -.220E+01   -.654E+01 0.185E+02 0.310E+01   -.373E+00 0.873E+00 -.881E+00   -.134E-02 0.844E-03 0.100E-03
   0.711E+01 0.205E+02 -.212E+01   -.670E+01 -.196E+02 0.296E+01   -.403E+00 -.845E+00 -.833E+00   -.621E-03 0.340E-03 -.658E-03
   0.691E+01 -.194E+02 -.200E+01   -.651E+01 0.185E+02 0.290E+01   -.394E+00 0.879E+00 -.900E+00   -.124E-02 0.597E-03 0.324E-03
   0.716E+01 0.205E+02 -.228E+01   -.676E+01 -.197E+02 0.314E+01   -.413E+00 -.842E+00 -.863E+00   -.506E-03 -.440E-04 0.475E-04
   0.696E+01 -.192E+02 -.258E+01   -.660E+01 0.184E+02 0.338E+01   -.368E+00 0.856E+00 -.811E+00   -.998E-03 0.348E-03 0.489E-04
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   0.636E+01 -.202E+02 -.232E+01   -.600E+01 0.194E+02 0.320E+01   -.350E+00 0.756E+00 -.825E+00   -.359E-03 -.738E-03 -.571E-03
   0.665E+01 0.201E+02 -.225E+01   -.623E+01 -.193E+02 0.309E+01   -.402E+00 -.743E+00 -.836E+00   -.214E-03 0.855E-03 -.595E-03
   0.666E+01 -.202E+02 -.222E+01   -.624E+01 0.194E+02 0.306E+01   -.399E+00 0.748E+00 -.836E+00   -.251E-03 -.845E-03 -.685E-03
   0.646E+01 0.201E+02 -.228E+01   -.612E+01 -.193E+02 0.313E+01   -.368E+00 -.753E+00 -.845E+00   -.724E-04 0.112E-02 -.441E-03
   0.648E+01 -.202E+02 -.228E+01   -.613E+01 0.193E+02 0.314E+01   -.372E+00 0.753E+00 -.847E+00   -.135E-03 -.100E-02 -.385E-03
   0.635E+01 0.201E+02 -.231E+01   -.600E+01 -.193E+02 0.319E+01   -.356E+00 -.758E+00 -.836E+00   -.352E-03 0.815E-03 -.555E-03
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   0.711E+01 -.204E+02 -.211E+01   -.669E+01 0.195E+02 0.295E+01   -.401E+00 0.841E+00 -.839E+00   -.626E-03 -.324E-03 -.707E-03
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   0.720E+01 -.205E+02 -.228E+01   -.679E+01 0.196E+02 0.314E+01   -.421E+00 0.835E+00 -.861E+00   -.501E-03 -.986E-04 -.305E-04
   0.694E+01 0.193E+02 -.223E+01   -.656E+01 -.185E+02 0.313E+01   -.375E+00 -.867E+00 -.883E+00   -.135E-02 -.761E-03 0.191E-03
   0.694E+01 -.194E+02 -.221E+01   -.655E+01 0.185E+02 0.311E+01   -.375E+00 0.866E+00 -.879E+00   -.138E-02 0.891E-03 0.832E-04
   0.712E+01 0.205E+02 -.209E+01   -.670E+01 -.196E+02 0.293E+01   -.397E+00 -.848E+00 -.841E+00   -.607E-03 0.357E-03 -.613E-03
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   0.634E+01 -.202E+02 -.227E+01   -.599E+01 0.194E+02 0.315E+01   -.347E+00 0.776E+00 -.840E+00   -.364E-03 -.858E-03 -.543E-03
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   0.691E+01 0.194E+02 -.201E+01   -.651E+01 -.185E+02 0.291E+01   -.390E+00 -.883E+00 -.901E+00   -.124E-02 -.570E-03 0.318E-03
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 -----------------------------------------------------------------------------------------------
   -.125E+03 0.418E-01 0.130E+03   -.202E-11 -.504E-12 0.142E-13   0.125E+03 -.370E-01 -.135E+03   -.509E-01 0.343E-03 0.143E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59074      3.59962      2.21188         0.034233     -0.009660     -0.002746
      4.52253      1.77177      4.75984         0.015821      0.013021     -0.032416
      1.76344      3.59648      7.09412        -0.029513      0.043398     -0.026559
      4.69312      1.77119      9.64087         0.015660      0.018694     -0.013358
      1.93623      3.59906     11.97608        -0.024943      0.004890     -0.058200
      4.86742      1.77391     14.52361        -0.036935     -0.018600     -0.013630
      1.59276      8.95907      2.21034        -0.022599     -0.001363     -0.039501
      4.52569      7.14245      4.76164        -0.007686     -0.016812     -0.011751
      1.76521      8.95904      7.09140        -0.040713     -0.028350      0.002778
      4.69773      7.14154      9.64284        -0.016965      0.007331     -0.040227
      1.93593      8.95829     11.97401        -0.009310      0.013402     -0.010131
      4.87053      7.14154     14.52389        -0.046870      0.029347      0.000601
      1.58801     14.32969      2.20867         0.012682     -0.019964     -0.010521
      4.52620     12.50156      4.76347        -0.029053     -0.000436     -0.052060
      1.76235     14.32708      7.09150        -0.041664      0.016184     -0.016416
      4.69592     12.50129      9.64440         0.032523      0.005941     -0.006286
      1.93270     14.32925     11.97230         0.017486     -0.017013     -0.027083
      4.86855     12.50429     14.52653        -0.028730     -0.047908     -0.031260
      7.28580      3.59949      2.43168         0.031325     -0.005601     -0.000671
     10.21742      1.77179      4.97963         0.018453      0.010769     -0.030770
      7.45845      3.59636      7.31412        -0.030122      0.046778     -0.029981
     10.38821      1.77120      9.86062         0.011590      0.018598     -0.009825
      7.63125      3.59909     12.19589        -0.026819      0.003927     -0.058513
     10.56253      1.77402     14.74353        -0.042441     -0.022478     -0.014357
      7.28791      8.95893      2.43015        -0.029280      0.002350     -0.040447
     10.22084      7.14246      4.98123        -0.012627     -0.016298     -0.004082
      7.46036      8.95909      7.31103        -0.046026     -0.029697      0.009663
     10.39300      7.14172      9.86267        -0.025970      0.001340     -0.039051
      7.63121      8.95811     12.19380        -0.018553      0.018561     -0.008344
     10.56568      7.14159     14.74358        -0.052054      0.027592      0.004414
      7.28316     14.32961      2.42861         0.009176     -0.019861     -0.012495
     10.22114     12.50153      4.98343        -0.027305      0.000435     -0.055988
      7.45732     14.32698      7.31138        -0.041780      0.017706     -0.017821
     10.39091     12.50120      9.86408         0.033627      0.007074     -0.001445
      7.62759     14.32922     12.19224         0.020654     -0.013222     -0.028999
     10.56365     12.50423     14.74631        -0.032561     -0.047004     -0.028965
      1.47960      3.71082      3.98867        -0.021710      0.041786      0.032845
      1.57611      1.86041      1.84098         0.020511      0.010016     -0.008206
      4.23455      1.65680      1.65467         0.008614     -0.032088      0.014056
      4.51616      3.51018      4.38645         0.042080      0.017979      0.003407
     11.38546      0.51812      4.59894         0.001549     -0.042468      0.001154
      2.76538      4.84891      1.82705        -0.025712      0.002437      0.006160
      0.13258      4.20816      1.37625        -0.018337      0.013182      0.009278
      3.06329      1.16559      3.92515        -0.041512     -0.014353     -0.031968
      1.64842      3.70716      8.87094        -0.020307      0.039816      0.020895
      1.74910      1.85890      6.71948         0.004436      0.013979     -0.014857
      4.40577      1.65481      6.53264         0.041581     -0.015374      0.071536
      4.68487      3.51087      9.27116         0.043707      0.003756      0.004218
     11.55628      0.51747      9.47911        -0.007550     -0.034402      0.009258
      2.93554      4.84787      6.71000        -0.011136      0.007148      0.008361
      0.30142      4.20736      6.25919         0.023921     -0.002029     -0.020179
      3.23382      1.16684      8.80385        -0.017806      0.001158      0.021621
      1.82099      3.71145     13.75128         0.040614      0.007899      0.029567
      1.92065      1.86065     11.60175         0.039303      0.005409     -0.006932
      4.58028      1.65557     11.41525        -0.003452     -0.040321      0.061930
      4.86063      3.51405     14.15083        -0.006941     -0.058938      0.000458
     11.72963      0.51766     14.36237        -0.027835      0.011906      0.005138
      3.10889      4.84918     11.59062        -0.016427     -0.005517     -0.003559
      0.47441      4.20843     11.14103         0.014006      0.007718     -0.017611
      3.40456      1.16670     13.68741         0.029588      0.018533     -0.013315
      1.47701      9.06774      3.98562         0.017486      0.030915      0.052940
      1.58110      7.22181      1.83933         0.027591     -0.024526      0.002584
      4.23921      7.03338      1.65749        -0.004235     -0.040936     -0.000633
      4.51513      8.87934      4.39059        -0.003970      0.012440     -0.019930
     11.39185      5.89127      4.60427         0.015660     -0.101063      0.003399
      2.76255     10.21085      1.83138         0.014959      0.100930      0.012468
      0.13587      9.57771      1.37638        -0.015648      0.003024     -0.032463
      3.07092      6.52304      3.92681        -0.035900     -0.008290     -0.027226
      1.64942      9.06721      8.86999        -0.006821      0.041701     -0.001800
      1.75057      7.21878      6.72098         0.047694      0.036204      0.016358
      4.40961      7.03297      6.53757        -0.006135     -0.038309      0.055257
      4.68602      8.87883      9.27155         0.033460      0.027454      0.004191
     11.56275      5.89007      9.48371         0.016907     -0.106834      0.012255
      2.93645     10.21155      6.71421        -0.007964      0.015200      0.000552
      0.30796      9.57723      6.25599         0.013812     -0.007142     -0.002209
      3.24114      6.52312      8.80893        -0.020121     -0.005753     -0.030995
      1.81994      9.06768     13.75000        -0.009591      0.039123      0.055883
      1.92499      7.22138     11.60325         0.003592     -0.016964     -0.017497
      4.58207      7.03314     11.41799         0.016431     -0.032520      0.057194
      4.85551      8.88157     14.15314         0.052843     -0.030034      0.016654
     11.73659      5.88910     14.36656        -0.004044     -0.010616     -0.003760
      3.10700     10.20949     11.59679         0.015055      0.100873      0.005172
      0.48116      9.57762     11.13924        -0.037654      0.008389     -0.029539
      3.41309      6.52320     13.68848         0.016269      0.007394      0.000074
      1.47509     14.44519      3.98314        -0.005888      0.042051      0.061268
      1.58006     12.59016      1.83877         0.039747     -0.004595      0.002143
      4.23833     12.39335      1.65814        -0.016416     -0.038037      0.025429
      4.51035     14.24004      4.38955         0.041674     -0.003706     -0.007424
     11.39388     11.25148      4.59812        -0.017034      0.009303     -0.005624
      2.75635     15.58311      1.82676        -0.007329      0.041385      0.012804
      0.12879     14.93441      1.37175        -0.019268     -0.000549      0.019921
      3.06435     11.89223      3.92838         0.015182     -0.007139     -0.017716
      1.64462     14.44422      8.86732         0.011963      0.031318      0.014480
      1.75533     12.58699      6.71851        -0.001955      0.054767      0.002541
      4.41106     12.38938      6.53888         0.033268     -0.010793      0.029135
      4.68151     14.24024      9.27373         0.015110     -0.007537     -0.010399
     11.56555     11.25190      9.47915        -0.025865     -0.006452      0.007664
      2.92960     15.58306      6.71013        -0.025303     -0.008631      0.005925
      0.29932     14.93429      6.25535         0.030596     -0.016974     -0.017084
      3.23775     11.89257      8.80880        -0.019689     -0.013151      0.005515
      1.81595     14.44610     13.74547         0.040291      0.015576      0.065050
      1.92655     12.59064     11.59855         0.042003     -0.012314      0.004633
      4.58490     12.38990     11.42090        -0.022733     -0.042147      0.039293
      4.85421     14.24163     14.15218         0.006990     -0.006637     -0.015025
     11.73564     11.25289     14.36177        -0.010830     -0.011355      0.008815
      3.10097     15.58272     11.59152         0.000380      0.041925      0.002064
      0.47349     14.93564     11.13766        -0.039702      0.014028     -0.022116
      3.40651     11.89343     13.69154         0.023173      0.001727     -0.022763
      7.17466      3.71076      4.20850        -0.024798      0.042257      0.033994
      7.27123      1.86046      2.06090         0.014879      0.008853     -0.010799
      9.92944      1.65670      1.87459         0.008728     -0.031674      0.012215
     10.21129      3.51021      4.60627         0.037686      0.015937      0.001096
      5.69043      0.51813      4.37916         0.003123     -0.042841     -0.000136
      8.46029      4.84883      2.04694        -0.024733      0.004160      0.005447
      5.82752      4.20811      1.59613        -0.017053      0.012755      0.007200
      8.75826      1.16551      4.14486        -0.041586     -0.013593     -0.025569
      7.34342      3.70717      9.09063        -0.020491      0.039659      0.027616
      7.44406      1.85910      6.93934         0.005136      0.006939     -0.015571
     10.10078      1.65477      6.75251         0.040281     -0.015350      0.070076
     10.37987      3.51071      9.49103         0.043294      0.008403      0.003154
      5.86141      0.51737      9.25919        -0.011476     -0.030495      0.010421
      8.63046      4.84757      6.92984        -0.008700      0.016851      0.009235
      5.99652      4.20733      6.47926         0.021039     -0.001251     -0.025754
      8.92883      1.16678      9.02371        -0.018069      0.001549      0.020989
      7.51602      3.71143     13.97099         0.038999      0.008565      0.032511
      7.61547      1.86078     11.82155         0.042455      0.001454     -0.006870
     10.27535      1.65563     11.63508        -0.007370     -0.041923      0.062088
     10.55561      3.51404     14.37073        -0.007259     -0.056989      0.000363
      6.03476      0.51760     14.14263        -0.028746      0.014375      0.004339
      8.80385      4.84919     11.81056        -0.015828     -0.007411     -0.006335
      6.16935      4.20847     11.36093         0.014827      0.007514     -0.018769
      9.09937      1.16674     13.90732         0.032753      0.019553     -0.016335
      7.17195      9.06767      4.20541         0.018237      0.031174      0.053545
      7.27603      7.22192      2.05916         0.027618     -0.030044      0.001793
      9.93416      7.03341      1.87745        -0.005369     -0.041436     -0.005584
     10.21010      8.87922      4.61042        -0.002124      0.017562     -0.020248
      5.69701      5.89124      4.38436         0.011828     -0.099279      0.006235
      8.45751     10.21065      2.05122         0.017702      0.106219      0.012648
      5.83074      9.57774      1.59633        -0.012962      0.002341     -0.036467
      8.76589      6.52308      4.14662        -0.036074     -0.008488     -0.027027
      7.34458      9.06713      9.08985        -0.011165      0.044430     -0.003466
      7.44547      7.21903      6.94082         0.051140      0.029008      0.015572
     10.10479      7.03301      6.75747        -0.011896     -0.040810      0.052125
     10.38118      8.87884      9.49149         0.027314      0.027115      0.001920
      5.86777      5.89003      9.26380         0.015795     -0.105718      0.013381
      8.63128     10.21159      6.93415        -0.003542      0.013228     -0.003499
      6.00293      9.57718      6.47574         0.015410     -0.007725      0.004100
      8.93598      6.52308      9.02882        -0.015045     -0.004145     -0.032028
      7.51498      9.06761     13.96981        -0.012760      0.040567      0.056649
      7.62004      7.22160     11.82313         0.002379     -0.025128     -0.019799
     10.27710      7.03312     11.63798         0.014751     -0.032752      0.053475
     10.55064      8.88162     14.37300         0.049854     -0.031417      0.015548
      6.04162      5.88917     14.14670        -0.004462     -0.012904     -0.002548
      8.80185     10.20936     11.81674         0.019205      0.105217      0.002800
      6.17604      9.57761     11.35926        -0.034787      0.008100     -0.034644
      9.10798      6.52317     13.90831         0.018821      0.008509     -0.000423
      7.17003     14.44518      4.20301        -0.005047      0.042129      0.061687
      7.27505     12.59008      2.05861         0.040817     -0.005454      0.002731
      9.93344     12.39327      1.87816        -0.018281     -0.038862      0.021467
     10.20526     14.24014      4.60932         0.042062     -0.007657     -0.005814
      5.69874     11.25157      4.37831        -0.013395      0.000403     -0.004553
      8.45130     15.58314      2.04665        -0.007484      0.039441      0.011996
      5.82375     14.93432      1.59181        -0.017912     -0.000716      0.013116
      8.75938     11.89215      4.14820         0.015440     -0.007225     -0.015127
      7.33956     14.44421      9.08720         0.012772      0.030420      0.013339
      7.45047     12.58682      6.93837        -0.005793      0.058888      0.001394
     10.10590     12.38929      6.75877         0.039164     -0.008895      0.027444
     10.37648     14.24035      9.49352         0.015601     -0.011278     -0.010122
      5.87046     11.25224      9.25924        -0.021864     -0.018113      0.009974
      8.62466     15.58304      6.92993        -0.027729     -0.008272      0.007203
      5.99421     14.93433      6.47510         0.033539     -0.018133     -0.010839
      8.93266     11.89252      9.02848        -0.017226     -0.012716      0.009937
      7.51099     14.44607     13.96524         0.040034      0.015666      0.068658
      7.62161     12.59083     11.81850         0.040543     -0.017730      0.002421
     10.27988     12.38990     11.64091        -0.023155     -0.042957      0.032213
     10.54913     14.24165     14.37200         0.006475     -0.008596     -0.014554
      6.04061     11.25299     14.14186        -0.010934     -0.013433      0.009748
      8.79597     15.58262     11.81136        -0.000212      0.044286      0.002512
      6.16852     14.93567     11.35750        -0.041375      0.014106     -0.021649
      9.10146     11.89339     13.91131         0.025374      0.001936     -0.020659
     11.52292      4.35446      5.10187         0.008107      0.015323      0.000471
      2.88915      1.01553      2.32976         0.007342      0.026091     -0.018080
     11.69335      4.35399      9.98415         0.001251      0.009937     -0.019168
      3.06201      1.01590      7.20975        -0.019764     -0.010830     -0.025168
     11.86747      4.35480     14.86550        -0.010586      0.025333     -0.023480
      3.23430      1.01607     12.09125        -0.010738      0.021217      0.024258
     11.52618      9.71881      5.09915        -0.000424     -0.021919      0.031624
      2.89733      6.38134      2.33052         0.007938      0.040417     -0.011820
     11.69736      9.71934      9.98260         0.012226     -0.037382     -0.011159
      3.06889      6.38089      7.21249        -0.029177      0.030194     -0.012078
     11.86895      9.71981     14.86434        -0.027402     -0.029846     -0.008641
      3.24142      6.38189     12.09201        -0.006920      0.020560      0.026886
     11.51899     15.08486      5.09872        -0.010917     -0.025532      0.027322
      2.89335     11.74683      2.33179         0.000003     -0.011923     -0.014641
     11.68930     15.08537      9.98221         0.007923     -0.027662     -0.021803
      3.06723     11.74606      7.21344        -0.007171     -0.028136     -0.028704
     11.86202     15.08494     14.86213        -0.018492      0.008294     -0.024362
      3.23820     11.74629     12.09451         0.003809     -0.014108     -0.001622
      5.82795      4.35442      4.88216         0.008242      0.014886     -0.001116
      8.58395      1.01548      2.54968         0.013826      0.025228     -0.022363
      5.99844      4.35396      9.76434        -0.000409      0.011934     -0.019814
      8.75691      1.01596      7.42959        -0.018084     -0.013694     -0.025275
      6.17252      4.35478     14.64563        -0.010439      0.026967     -0.022871
      8.92920      1.01605     12.31100        -0.008717      0.022941      0.027864
      5.83123      9.71865      4.87942        -0.001920     -0.012192      0.023063
      8.59217      6.38129      2.55033         0.010959      0.041595     -0.011756
      6.00244      9.71939      9.76274         0.009242     -0.037337     -0.010446
      8.76382      6.38083      7.43225        -0.025818      0.030392     -0.010694
      6.17392      9.71985     14.64444        -0.026656     -0.031779     -0.005860
      8.93627      6.38179     12.31174        -0.001534      0.025492      0.032141
      5.82403     15.08492      4.87894        -0.012427     -0.028063      0.023439
      8.58833     11.74671      2.55168         0.001100     -0.012118     -0.019024
      5.99428     15.08530      9.76241         0.008372     -0.025462     -0.023192
      8.76228     11.74593      7.43317        -0.010772     -0.025195     -0.024705
      6.16714     15.08493     14.64225        -0.018852      0.005973     -0.015701
      8.93310     11.74618     12.31426         0.006569     -0.010784      0.001029
 -----------------------------------------------------------------------------------
    total drift:                               -0.203449      0.005142     -4.636316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.10011601 eV

  energy  without entropy=    -2068.10011601  energy(sigma->0) =    -2068.10011601

 d Force = 0.3123840E-03[-0.222E-02, 0.285E-02]  d Energy = 0.3463508E-03-0.340E-04
 d Force =-0.4580615E+01[-0.458E+01,-0.458E+01]  d Ewald  = 0.4548507E+00-0.504E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8695: real time      2.8710


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0443: real time      0.0868
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23620.66 KBytes
  max/ min on nodes  :       5905.41       5905.00

    ORTHCH:  cpu time      0.9034: real time      0.9040
     LOOP+:  cpu time    116.9262: real time    117.1559


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1286: real time      1.1291
    SETDIJ:  cpu time      1.7449: real time      1.7458
     EDDAV:  cpu time     12.5935: real time     12.6018
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.4193: real time      0.4193
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.8897: real time     15.8995

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.4854171E-02  (-0.7636916E+00)
 number of electron    1296.0000138 magnetization     144.0000031
 augmentation part      230.3365033 magnetization     101.0291196

 Broyden mixing:
  rms(total) = 0.11966E+00    rms(broyden)= 0.11945E+00
  rms(prec ) = 0.12343E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29116.65415600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.57490195
  PAW double counting   =    189788.45560280  -190663.38921533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7934.79590456
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.09528989 eV

  energy without entropy =    -2068.09528989  energy(sigma->0) =    -2068.09528989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1343: real time      1.1504
    SETDIJ:  cpu time      1.7637: real time      1.7646
    EDDIAG:  cpu time      2.3932: real time      2.3950
  RMM-DIIS:  cpu time      8.5121: real time      8.5200
    ORTHCH:  cpu time      0.7246: real time      0.7250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3487: real time      0.3487
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.8790: real time     14.9059

 eigenvalue-minimisations  :  3621
 total energy-change (2. order) :-0.1336015E-01  (-0.1494017E-01)
 number of electron    1296.0000138 magnetization     144.0000030
 augmentation part      230.4702995 magnetization     100.9841547

 Broyden mixing:
  rms(total) = 0.98550E-01    rms(broyden)= 0.98522E-01
  rms(prec ) = 0.10156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5129
  0.5129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29111.31365403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.37633938
  PAW double counting   =    189946.81237300  -190821.28689020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.41029944
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10865005 eV

  energy without entropy =    -2068.10865005  energy(sigma->0) =    -2068.10865005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1410: real time      1.1569
    SETDIJ:  cpu time      1.7534: real time      1.7542
    EDDIAG:  cpu time      2.4270: real time      2.4288
  RMM-DIIS:  cpu time      8.8506: real time      8.8591
    ORTHCH:  cpu time      0.7039: real time      0.7051
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3538: real time      0.3539
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2322: real time     15.2604

 eigenvalue-minimisations  :  3814
 total energy-change (2. order) :-0.4373845E-02  (-0.3390151E-02)
 number of electron    1296.0000138 magnetization     144.0000030
 augmentation part      230.3644487 magnetization     101.0128812

 Broyden mixing:
  rms(total) = 0.80619E-01    rms(broyden)= 0.80600E-01
  rms(prec ) = 0.82694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5330
  0.7258  0.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29110.65932993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08694436
  PAW double counting   =    189984.15727679  -190859.12777156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.28362479
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11302389 eV

  energy without entropy =    -2068.11302389  energy(sigma->0) =    -2068.11302389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1393: real time      1.1586
    SETDIJ:  cpu time      1.7635: real time      1.7651
    EDDIAG:  cpu time      2.4345: real time      2.4383
  RMM-DIIS:  cpu time      8.9293: real time      8.9367
    ORTHCH:  cpu time      0.7536: real time      0.7546
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      0.3660: real time      0.3664
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     15.4132: real time     15.4467

 eigenvalue-minimisations  :  3817
 total energy-change (2. order) : 0.1211577E-02  (-0.6028403E-03)
 number of electron    1296.0000138 magnetization     144.0000030
 augmentation part      230.4177472 magnetization     101.0025461

 Broyden mixing:
  rms(total) = 0.34651E-01    rms(broyden)= 0.34630E-01
  rms(prec ) = 0.35776E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  1.1379  0.6533  0.3235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29109.72978830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20064048
  PAW double counting   =    190004.14810584  -190878.99421008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.45004150
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11181231 eV

  energy without entropy =    -2068.11181231  energy(sigma->0) =    -2068.11181231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      1.2236: real time      1.2365
    SETDIJ:  cpu time      1.7699: real time      1.7707
    EDDIAG:  cpu time      2.4813: real time      2.4830
  RMM-DIIS:  cpu time      8.4134: real time      8.4214
    ORTHCH:  cpu time      0.7188: real time      0.7189
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3644: real time      0.3651
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9727: real time     14.9969

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) : 0.6133465E-03  (-0.1952823E-03)
 number of electron    1296.0000138 magnetization     144.0000029
 augmentation part      230.4214503 magnetization     101.0038311

 Broyden mixing:
  rms(total) = 0.22692E-01    rms(broyden)= 0.22665E-01
  rms(prec ) = 0.23175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  1.5995  0.8459  0.6018  0.3161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29109.41101440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.14930821
  PAW double counting   =    190016.65078843  -190891.49875023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.71501220
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11119897 eV

  energy without entropy =    -2068.11119897  energy(sigma->0) =    -2068.11119897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1381
    SETDIJ:  cpu time      1.7544: real time      1.7553
    EDDIAG:  cpu time      2.4525: real time      2.4540
  RMM-DIIS:  cpu time      8.2054: real time      8.2123
    ORTHCH:  cpu time      0.7229: real time      0.7241
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3826: real time      0.3826
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.6426: real time     14.6689

 eigenvalue-minimisations  :  3428
 total energy-change (2. order) : 0.3180345E-03  (-0.8047239E-04)
 number of electron    1296.0000138 magnetization     144.0000029
 augmentation part      230.4071713 magnetization     101.0096347

 Broyden mixing:
  rms(total) = 0.17384E-01    rms(broyden)= 0.17350E-01
  rms(prec ) = 0.17589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8778
  2.0173  1.0405  0.6002  0.3151  0.4159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29109.62472121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.14881140
  PAW double counting   =    190018.28107261  -190893.25157338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.37795159
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11088093 eV

  energy without entropy =    -2068.11088093  energy(sigma->0) =    -2068.11088093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1245: real time      1.1387
    SETDIJ:  cpu time      1.7636: real time      1.7646
    EDDIAG:  cpu time      2.4278: real time      2.4300
  RMM-DIIS:  cpu time      6.7403: real time      6.7458
    ORTHCH:  cpu time      0.7127: real time      0.7134
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.7697: real time     12.7931

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) : 0.7063644E-04  (-0.2420144E-04)
 number of electron    1296.0000138 magnetization     144.0000029
 augmentation part      230.4071713 magnetization     101.0096347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.74404593
  Ewald energy   TEWEN  =    -60084.33259926
  -Hartree energ DENC   =    -29109.66005083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.18173053
  PAW double counting   =    190016.00700874  -190890.92726408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.42571590
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11081030 eV

  energy without entropy =    -2068.11081030  energy(sigma->0) =    -2068.11081030


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7093       2 -54.7075       3 -54.7103       4 -54.7089       5 -54.7098
       6 -54.7105       7 -54.7097       8 -54.7094       9 -54.7118      10 -54.7094
      11 -54.7097      12 -54.7116      13 -54.7086      14 -54.7101      15 -54.7108
      16 -54.7095      17 -54.7076      18 -54.7102      19 -54.7093      20 -54.7074
      21 -54.7101      22 -54.7088      23 -54.7098      24 -54.7107      25 -54.7098
      26 -54.7094      27 -54.7115      28 -54.7096      29 -54.7095      30 -54.7117
      31 -54.7088      32 -54.7098      33 -54.7107      34 -54.7096      35 -54.7074
      36 -54.7103      37 -76.9928      38 -76.9611      39 -76.9944      40 -76.9578
      41 -77.2602      42 -77.2539      43 -76.8906      44 -76.8851      45 -76.9899
      46 -76.9644      47 -77.0015      48 -76.9550      49 -77.2590      50 -77.2574
      51 -76.8842      52 -76.8906      53 -76.9923      54 -76.9641      55 -76.9971
      56 -76.9584      57 -77.2628      58 -77.2577      59 -76.8867      60 -76.8804
      61 -76.9952      62 -76.9643      63 -76.9897      64 -76.9649      65 -77.2522
      66 -77.2510      67 -76.8875      68 -76.8868      69 -76.9900      70 -76.9627
      71 -76.9937      72 -76.9637      73 -77.2504      74 -77.2514      75 -76.8881
      76 -76.8876      77 -76.9933      78 -76.9650      79 -76.9951      80 -76.9627
      81 -77.2518      82 -77.2522      83 -76.8871      84 -76.8881      85 -76.9972
      86 -76.9553      87 -76.9902      88 -76.9645      89 -77.2571      90 -77.2584
      91 -76.8904      92 -76.8868      93 -76.9950      94 -76.9587      95 -76.9925
      96 -76.9623      97 -77.2544      98 -77.2627      99 -76.8803     100 -76.8904
     101 -77.0008     102 -76.9575     103 -76.9934     104 -76.9641     105 -77.2570
     106 -77.2602     107 -76.8854     108 -76.8847     109 -76.9927     110 -76.9612
     111 -76.9948     112 -76.9574     113 -77.2604     114 -77.2540     115 -76.8906
     116 -76.8851     117 -76.9901     118 -76.9647     119 -77.0013     120 -76.9552
     121 -77.2589     122 -77.2573     123 -76.8844     124 -76.8906     125 -76.9922
     126 -76.9639     127 -76.9971     128 -76.9586     129 -77.2624     130 -77.2578
     131 -76.8868     132 -76.8803     133 -76.9954     134 -76.9646     135 -76.9895
     136 -76.9651     137 -77.2520     138 -77.2510     139 -76.8874     140 -76.8867
     141 -76.9895     142 -76.9626     143 -76.9934     144 -76.9641     145 -77.2502
     146 -77.2516     147 -76.8881     148 -76.8873     149 -76.9930     150 -76.9654
     151 -76.9949     152 -76.9627     153 -77.2516     154 -77.2523     155 -76.8867
     156 -76.8881     157 -76.9973     158 -76.9556     159 -76.9898     160 -76.9639
     161 -77.2574     162 -77.2588     163 -76.8905     164 -76.8864     165 -76.9949
     166 -76.9585     167 -76.9922     168 -76.9616     169 -77.2543     170 -77.2623
     171 -76.8803     172 -76.8903     173 -77.0007     174 -76.9572     175 -76.9932
     176 -76.9641     177 -77.2571     178 -77.2602     179 -76.8856     180 -76.8848
     181 -89.9337     182 -89.9363     183 -89.9334     184 -89.9347     185 -89.9312
     186 -89.9399     187 -89.9376     188 -89.9384     189 -89.9381     190 -89.9367
     191 -89.9369     192 -89.9379     193 -89.9401     194 -89.9336     195 -89.9366
     196 -89.9320     197 -89.9344     198 -89.9341     199 -89.9342     200 -89.9364
     201 -89.9334     202 -89.9346     203 -89.9313     204 -89.9402     205 -89.9377
     206 -89.9384     207 -89.9384     208 -89.9369     209 -89.9372     210 -89.9378
     211 -89.9404     212 -89.9334     213 -89.9368     214 -89.9317     215 -89.9344
     216 -89.9339



 E-fermi :   1.2063     XC(G=0): -10.3054     alpha+bet : -9.3234

 Fermi energy:         1.2063219144

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7041      1.00000
      2     -19.5511      1.00000
      3     -19.5482      1.00000
      4     -19.5349      1.00000
      5     -19.5320      1.00000
      6     -19.4591      1.00000
      7     -19.4591      1.00000
      8     -19.4087      1.00000
      9     -19.4051      1.00000
     10     -19.4051      1.00000
     11     -19.4035      1.00000
     12     -19.4034      1.00000
     13     -19.4025      1.00000
     14     -19.3839      1.00000
     15     -19.3838      1.00000
     16     -19.3808      1.00000
     17     -19.3808      1.00000
     18     -19.3423      1.00000
     19     -19.3422      1.00000
     20     -19.3172      1.00000
     21     -19.3170      1.00000
     22     -19.3129      1.00000
     23     -19.3128      1.00000
     24     -19.2799      1.00000
     25     -19.2797      1.00000
     26     -19.2767      1.00000
     27     -19.2765      1.00000
     28     -19.2581      1.00000
     29     -19.2576      1.00000
     30     -19.2548      1.00000
     31     -19.2539      1.00000
     32     -19.2403      1.00000
     33     -19.2369      1.00000
     34     -19.2364      1.00000
     35     -19.2336      1.00000
     36     -19.1910      1.00000
     37     -18.3699      1.00000
     38     -18.3682      1.00000
     39     -18.3636      1.00000
     40     -18.3629      1.00000
     41     -18.3626      1.00000
     42     -18.3616      1.00000
     43     -18.3011      1.00000
     44     -18.2905      1.00000
     45     -18.2904      1.00000
     46     -18.2892      1.00000
     47     -18.2890      1.00000
     48     -18.2880      1.00000
     49     -18.2880      1.00000
     50     -18.2871      1.00000
     51     -18.2871      1.00000
     52     -18.2690      1.00000
     53     -18.2689      1.00000
     54     -18.2680      1.00000
     55     -18.2679      1.00000
     56     -18.2515      1.00000
     57     -18.2508      1.00000
     58     -18.2231      1.00000
     59     -18.2230      1.00000
     60     -18.2140      1.00000
     61     -18.2137      1.00000
     62     -18.2128      1.00000
     63     -18.2126      1.00000
     64     -18.1756      1.00000
     65     -18.1755      1.00000
     66     -18.1573      1.00000
     67     -18.1573      1.00000
     68     -18.1134      1.00000
     69     -18.1130      1.00000
     70     -18.0909      1.00000
     71     -18.0884      1.00000
     72     -18.0829      1.00000
     73     -18.0829      1.00000
     74     -18.0584      1.00000
     75     -18.0583      1.00000
     76     -18.0569      1.00000
     77     -18.0568      1.00000
     78     -18.0505      1.00000
     79     -18.0289      1.00000
     80     -18.0226      1.00000
     81     -18.0212      1.00000
     82     -18.0204      1.00000
     83     -18.0190      1.00000
     84     -18.0103      1.00000
     85     -18.0102      1.00000
     86     -18.0048      1.00000
     87     -18.0039      1.00000
     88     -18.0034      1.00000
     89     -18.0011      1.00000
     90     -17.9935      1.00000
     91     -17.9934      1.00000
     92     -17.9931      1.00000
     93     -17.9930      1.00000
     94     -17.9911      1.00000
     95     -17.9910      1.00000
     96     -17.9829      1.00000
     97     -17.9815      1.00000
     98     -17.9793      1.00000
     99     -17.9784      1.00000
    100     -17.9774      1.00000
    101     -17.9764      1.00000
    102     -17.9763      1.00000
    103     -17.9715      1.00000
    104     -17.9715      1.00000
    105     -17.9682      1.00000
    106     -17.9681      1.00000
    107     -17.9658      1.00000
    108     -17.9636      1.00000
    109     -17.9619      1.00000
    110     -17.9618      1.00000
    111     -17.9609      1.00000
    112     -17.9608      1.00000
    113     -17.9474      1.00000
    114     -17.9469      1.00000
    115     -17.9434      1.00000
    116     -17.9429      1.00000
    117     -17.9427      1.00000
    118     -17.9425      1.00000
    119     -17.9255      1.00000
    120     -17.9254      1.00000
    121     -17.9226      1.00000
    122     -17.9226      1.00000
    123     -17.9207      1.00000
    124     -17.9191      1.00000
    125     -17.9162      1.00000
    126     -17.9159      1.00000
    127     -17.9141      1.00000
    128     -17.9137      1.00000
    129     -17.9137      1.00000
    130     -17.9130      1.00000
    131     -17.9124      1.00000
    132     -17.9123      1.00000
    133     -17.9037      1.00000
    134     -17.9013      1.00000
    135     -17.8958      1.00000
    136     -17.8907      1.00000
    137     -17.8906      1.00000
    138     -17.8884      1.00000
    139     -17.8884      1.00000
    140     -17.8837      1.00000
    141     -17.8836      1.00000
    142     -17.8771      1.00000
    143     -17.8766      1.00000
    144     -17.8431      1.00000
    145      -6.8923      1.00000
    146      -6.8900      1.00000
    147      -6.8385      1.00000
    148      -6.8351      1.00000
    149      -6.8320      1.00000
    150      -6.8319      1.00000
    151      -6.8266      1.00000
    152      -6.7764      1.00000
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    172      -6.6716      1.00000
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    175      -6.5795      1.00000
    176      -6.5794      1.00000
    177      -6.5740      1.00000
    178      -6.5738      1.00000
    179      -6.5687      1.00000
    180      -6.5683      1.00000
    181      -5.6938      1.00000
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    183      -5.6925      1.00000
    184      -5.6924      1.00000
    185      -5.6172      1.00000
    186      -5.6165      1.00000
    187      -5.5712      1.00000
    188      -5.5687      1.00000
    189      -5.5675      1.00000
    190      -5.5666      1.00000
    191      -5.5300      1.00000
    192      -5.5299      1.00000
    193      -5.4808      1.00000
    194      -5.4807      1.00000
    195      -5.4783      1.00000
    196      -5.4782      1.00000
    197      -5.4763      1.00000
    198      -5.4762      1.00000
    199      -5.4743      1.00000
    200      -5.4726      1.00000
    201      -5.4489      1.00000
    202      -5.4488      1.00000
    203      -5.4447      1.00000
    204      -5.4446      1.00000
    205      -5.4370      1.00000
    206      -5.4349      1.00000
    207      -5.4341      1.00000
    208      -5.4335      1.00000
    209      -5.4323      1.00000
    210      -5.4299      1.00000
    211      -5.4296      1.00000
    212      -5.4296      1.00000
    213      -5.4270      1.00000
    214      -5.4134      1.00000
    215      -5.4130      1.00000
    216      -5.4110      1.00000
    217      -5.4105      1.00000
    218      -5.4087      1.00000
    219      -5.4086      1.00000
    220      -5.3755      1.00000
    221      -5.3754      1.00000
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    223      -5.3743      1.00000
    224      -5.3694      1.00000
    225      -5.3458      1.00000
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    227      -5.3147      1.00000
    228      -5.3123      1.00000
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    230      -5.3101      1.00000
    231      -5.2987      1.00000
    232      -5.2956      1.00000
    233      -5.2019      1.00000
    234      -5.2007      1.00000
    235      -5.1991      1.00000
    236      -5.1880      1.00000
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    238      -5.1748      1.00000
    239      -5.1746      1.00000
    240      -5.1740      1.00000
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    242      -5.1313      1.00000
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    250      -5.0813      1.00000
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    252      -5.0761      1.00000
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    255      -5.0218      1.00000
    256      -5.0217      1.00000
    257      -5.0159      1.00000
    258      -5.0158      1.00000
    259      -4.9939      1.00000
    260      -4.9860      1.00000
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    318      -4.3477      1.00000
    319      -4.3466      1.00000
    320      -4.3034      1.00000
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    372      -3.4534      1.00000
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    375      -3.4498      1.00000
    376      -3.4493      1.00000
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    896      12.2968      0.00000
 Fermi energy:         1.2063219144

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4689      1.00000
      2     -19.3118      1.00000
      3     -19.3087      1.00000
      4     -19.2977      1.00000
      5     -19.2948      1.00000
      6     -19.2178      1.00000
      7     -19.2178      1.00000
      8     -19.1669      1.00000
      9     -19.1645      1.00000
     10     -19.1644      1.00000
     11     -19.1631      1.00000
     12     -19.1630      1.00000
     13     -19.1603      1.00000
     14     -19.1360      1.00000
     15     -19.1360      1.00000
     16     -19.1327      1.00000
     17     -19.1326      1.00000
     18     -19.1018      1.00000
     19     -19.1017      1.00000
     20     -19.0719      1.00000
     21     -19.0717      1.00000
     22     -19.0674      1.00000
     23     -19.0673      1.00000
     24     -19.0322      1.00000
     25     -19.0320      1.00000
     26     -19.0289      1.00000
     27     -19.0288      1.00000
     28     -19.0135      1.00000
     29     -19.0094      1.00000
     30     -18.9943      1.00000
     31     -18.9913      1.00000
     32     -18.9855      1.00000
     33     -18.9819      1.00000
     34     -18.9816      1.00000
     35     -18.9787      1.00000
     36     -18.9376      1.00000
     37     -18.1975      1.00000
     38     -18.1949      1.00000
     39     -18.1630      1.00000
     40     -18.1614      1.00000
     41     -18.1609      1.00000
     42     -18.1595      1.00000
     43     -18.0806      1.00000
     44     -18.0806      1.00000
     45     -18.0777      1.00000
     46     -18.0776      1.00000
     47     -18.0759      1.00000
     48     -18.0652      1.00000
     49     -18.0651      1.00000
     50     -18.0624      1.00000
     51     -18.0623      1.00000
     52     -18.0555      1.00000
     53     -18.0554      1.00000
     54     -18.0537      1.00000
     55     -18.0537      1.00000
     56     -18.0063      1.00000
     57     -18.0047      1.00000
     58     -17.9820      1.00000
     59     -17.9799      1.00000
     60     -17.9794      1.00000
     61     -17.9783      1.00000
     62     -17.9657      1.00000
     63     -17.9656      1.00000
     64     -17.9340      1.00000
     65     -17.9340      1.00000
     66     -17.9141      1.00000
     67     -17.9140      1.00000
     68     -17.8800      1.00000
     69     -17.8780      1.00000
     70     -17.8759      1.00000
     71     -17.8737      1.00000
     72     -17.8516      1.00000
     73     -17.8147      1.00000
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    665       3.3969      0.00000
    666       3.3969      0.00000
    667       3.3976      0.00000
    668       3.3976      0.00000
    669       3.3991      0.00000
    670       3.4111      0.00000
    671       3.4340      0.00000
    672       3.4349      0.00000
    673       3.4400      0.00000
    674       3.4400      0.00000
    675       3.4407      0.00000
    676       3.4410      0.00000
    677       3.4653      0.00000
    678       3.4653      0.00000
    679       3.4663      0.00000
    680       3.4663      0.00000
    681       3.4770      0.00000
    682       3.4771      0.00000
    683       3.4777      0.00000
    684       3.4788      0.00000
    685       3.4801      0.00000
    686       3.4802      0.00000
    687       3.4810      0.00000
    688       3.4909      0.00000
    689       3.4910      0.00000
    690       3.4931      0.00000
    691       3.4932      0.00000
    692       3.4938      0.00000
    693       3.4938      0.00000
    694       3.5436      0.00000
    695       3.5490      0.00000
    696       3.5530      0.00000
    697       3.5758      0.00000
    698       3.5758      0.00000
    699       3.5771      0.00000
    700       3.5772      0.00000
    701       3.5864      0.00000
    702       3.5865      0.00000
    703       3.6035      0.00000
    704       3.6050      0.00000
    705       3.6057      0.00000
    706       3.6059      0.00000
    707       3.6095      0.00000
    708       3.6108      0.00000
    709       3.6310      0.00000
    710       3.6312      0.00000
    711       3.6320      0.00000
    712       3.6321      0.00000
    713       3.6435      0.00000
    714       3.6439      0.00000
    715       3.7052      0.00000
    716       3.7055      0.00000
    717       3.7059      0.00000
    718       3.7067      0.00000
    719       3.7083      0.00000
    720       3.7083      0.00000
    721       3.7111      0.00000
    722       3.7111      0.00000
    723       3.7187      0.00000
    724       3.7188      0.00000
    725       3.7567      0.00000
    726       3.7568      0.00000
    727       3.7657      0.00000
    728       3.7658      0.00000
    729       3.7696      0.00000
    730       3.7698      0.00000
    731       3.7722      0.00000
    732       3.7731      0.00000
    733       3.7737      0.00000
    734       3.7744      0.00000
    735       3.7933      0.00000
    736       3.7935      0.00000
    737       3.7949      0.00000
    738       3.7950      0.00000
    739       3.8281      0.00000
    740       3.8283      0.00000
    741       3.8289      0.00000
    742       3.8294      0.00000
    743       3.8326      0.00000
    744       3.8326      0.00000
    745       3.8332      0.00000
    746       3.8343      0.00000
    747       3.8373      0.00000
    748       3.8374      0.00000
    749       3.8688      0.00000
    750       3.8698      0.00000
    751       3.9184      0.00000
    752       3.9238      0.00000
    753       3.9247      0.00000
    754       3.9257      0.00000
    755       3.9263      0.00000
    756       3.9840      0.00000
    757       6.9987      0.00000
    758       8.0613      0.00000
    759       8.0634      0.00000
    760       8.1469      0.00000
    761       8.1483      0.00000
    762       8.7580      0.00000
    763       8.7580      0.00000
    764       8.9573      0.00000
    765       8.9590      0.00000
    766       8.9610      0.00000
    767       8.9626      0.00000
    768       9.2271      0.00000
    769       9.2272      0.00000
    770       9.3985      0.00000
    771       9.3986      0.00000
    772       9.4012      0.00000
    773       9.4013      0.00000
    774       9.5399      0.00000
    775       9.5399      0.00000
    776       9.7537      0.00000
    777       9.7538      0.00000
    778       9.7553      0.00000
    779       9.7555      0.00000
    780       9.9594      0.00000
    781       9.9595      0.00000
    782       9.9630      0.00000
    783       9.9631      0.00000
    784      10.0757      0.00000
    785      10.0780      0.00000
    786      10.1121      0.00000
    787      10.1157      0.00000
    788      10.2791      0.00000
    789      10.2804      0.00000
    790      10.2829      0.00000
    791      10.2836      0.00000
    792      10.5864      0.00000
    793      10.5874      0.00000
    794      10.5907      0.00000
    795      10.5924      0.00000
    796      10.9523      0.00000
    797      10.9525      0.00000
    798      10.9548      0.00000
    799      10.9550      0.00000
    800      10.9759      0.00000
    801      11.0300      0.00000
    802      11.0335      0.00000
    803      11.0589      0.00000
    804      11.0598      0.00000
    805      11.0610      0.00000
    806      11.0633      0.00000
    807      11.0920      0.00000
    808      11.0922      0.00000
    809      11.0969      0.00000
    810      11.0970      0.00000
    811      11.1151      0.00000
    812      11.1153      0.00000
    813      11.1221      0.00000
    814      11.1222      0.00000
    815      11.1395      0.00000
    816      11.1430      0.00000
    817      11.1751      0.00000
    818      11.1770      0.00000
    819      11.2719      0.00000
    820      11.2747      0.00000
    821      11.2795      0.00000
    822      11.2805      0.00000
    823      11.3470      0.00000
    824      11.3557      0.00000
    825      11.3558      0.00000
    826      11.3786      0.00000
    827      11.3787      0.00000
    828      11.3812      0.00000
    829      11.3813      0.00000
    830      11.4053      0.00000
    831      11.4054      0.00000
    832      11.4396      0.00000
    833      11.4427      0.00000
    834      11.4430      0.00000
    835      11.4448      0.00000
    836      11.5706      0.00000
    837      11.5706      0.00000
    838      11.6107      0.00000
    839      11.6161      0.00000
    840      11.6433      0.00000
    841      11.6435      0.00000
    842      11.6452      0.00000
    843      11.6454      0.00000
    844      11.6730      0.00000
    845      11.6731      0.00000
    846      11.6799      0.00000
    847      11.6815      0.00000
    848      11.6864      0.00000
    849      11.6890      0.00000
    850      11.7583      0.00000
    851      11.7584      0.00000
    852      11.7625      0.00000
    853      11.7653      0.00000
    854      11.7775      0.00000
    855      11.8041      0.00000
    856      11.8060      0.00000
    857      11.8061      0.00000
    858      11.8072      0.00000
    859      11.8104      0.00000
    860      11.8106      0.00000
    861      11.8473      0.00000
    862      11.8477      0.00000
    863      11.8521      0.00000
    864      11.8523      0.00000
    865      11.8864      0.00000
    866      11.8876      0.00000
    867      11.8960      0.00000
    868      11.8994      0.00000
    869      11.8995      0.00000
    870      11.9010      0.00000
    871      11.9631      0.00000
    872      11.9964      0.00000
    873      11.9992      0.00000
    874      12.0774      0.00000
    875      12.0854      0.00000
    876      12.1924      0.00000
    877      12.1941      0.00000
    878      12.2003      0.00000
    879      12.2247      0.00000
    880      12.2248      0.00000
    881      12.2289      0.00000
    882      12.2290      0.00000
    883      12.2382      0.00000
    884      12.2389      0.00000
    885      12.2950      0.00000
    886      12.2951      0.00000
    887      12.4549      0.00000
    888      12.5145      0.00000
    889      12.5146      0.00000
    890      12.5431      0.00000
    891      12.5547      0.00000
    892      12.5625      0.00000
    893      12.5666      0.00000
    894      12.5678      0.00000
    895      12.6055      0.00000
    896      12.6087      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.676  -0.063  -0.101  -0.048  -0.148 -11.067  -0.060  -0.098
 -0.063 -10.955   0.036  -0.124  -0.023  -0.060 -11.336   0.035
 -0.101   0.036 -10.498   0.038   0.137  -0.098   0.035 -10.895
 -0.048  -0.124   0.038 -10.708   0.049  -0.047  -0.120   0.037
 -0.148  -0.023   0.137   0.049 -10.651  -0.143  -0.023   0.132
-11.067  -0.060  -0.098  -0.047  -0.143 -11.420  -0.058  -0.094
 -0.060 -11.336   0.035  -0.120  -0.023  -0.058 -11.680   0.034
 -0.098   0.035 -10.895   0.037   0.132  -0.094   0.034 -11.253
 -0.047  -0.120   0.037 -11.098   0.048  -0.045  -0.117   0.036
 -0.143  -0.023   0.132   0.048 -11.043  -0.139  -0.022   0.128
 -0.001  -0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003  -0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.034   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.048   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.010   0.062
  0.044   0.011  -0.014  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.690   0.029   0.225   0.104   0.093  -8.186   0.028   0.217
  0.029  -7.543  -0.034   0.004   0.024   0.028  -8.044  -0.033
  0.225  -0.034  -7.881  -0.004  -0.234   0.217  -0.033  -8.373
  0.104   0.004  -0.004  -7.585  -0.120   0.101   0.004  -0.003
  0.093   0.024  -0.234  -0.120  -7.694   0.090   0.024  -0.226
 -8.186   0.028   0.217   0.101   0.090  -8.641   0.028   0.210
  0.028  -8.044  -0.033   0.004   0.024   0.028  -8.503  -0.032
  0.217  -0.033  -8.373  -0.003  -0.226   0.210  -0.032  -8.822
  0.101   0.004  -0.003  -8.085  -0.116   0.098   0.004  -0.003
  0.090   0.024  -0.226  -0.116  -8.191   0.087   0.024  -0.218
  0.058  -0.015   0.005   0.023  -0.061   0.058  -0.015   0.005
  0.113  -0.030   0.009   0.045  -0.120   0.113  -0.030   0.010
 -0.008   0.027  -0.006  -0.008  -0.035  -0.006   0.025  -0.006
 -0.008  -0.011  -0.042   0.033   0.002  -0.007  -0.010  -0.037
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.015   0.036  -0.010  -0.010  -0.047  -0.013   0.034  -0.009
 -0.010  -0.013  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.948  -0.238   2.080  -1.636   1.813  -9.304   0.296  -1.325   1.939  -1.209  -0.693   0.114  -0.691  -0.186  -0.986   0.106
 -0.238  10.804   0.328   0.018  -1.954   0.294  -8.500  -0.392   0.054   2.029   0.186  -0.037   0.775  -0.294  -0.035  -0.114
  2.080   0.328   9.138  -2.097  -2.433  -1.322  -0.393  -8.210   1.803   1.614   0.085  -0.064   0.001  -1.299  -0.113   0.012
 -1.636   0.018  -2.097  10.158   0.560   1.941   0.052   1.800  -8.053  -0.828  -0.462   0.043   0.033   0.526   0.745  -0.006
  1.813  -1.954  -2.433   0.560  10.006  -1.209   2.026   1.619  -0.825  -8.450   0.685  -0.073  -1.053   0.227   0.241   0.166
 -9.304   0.294  -1.322   1.941  -1.209   8.924  -0.362   0.651  -2.246   0.702   0.742  -0.141   0.704   0.169   1.090  -0.104
  0.296  -8.500  -0.393   0.052   2.026  -0.362   7.515   0.466  -0.130  -2.120  -0.192   0.043  -0.810   0.316   0.047   0.127
 -1.325  -0.392  -8.210   1.800   1.619   0.651   0.466   8.464  -1.591  -0.876  -0.099   0.061   0.029   1.422   0.021  -0.014
  1.939   0.054   1.803  -8.053  -0.825  -2.246  -0.130  -1.591   7.243   1.104   0.503  -0.068  -0.020  -0.559  -0.804   0.003
 -1.209   2.029   1.614  -0.828  -8.450   0.702  -2.120  -0.876   1.104   8.135  -0.784   0.108   1.119  -0.199  -0.329  -0.185
 -0.693   0.186   0.085  -0.462   0.685   0.742  -0.192  -0.099   0.503  -0.784   3.299  -0.617   0.080   0.042  -0.071  -0.017
  0.114  -0.037  -0.064   0.043  -0.073  -0.141   0.043   0.061  -0.068   0.108  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.691   0.775   0.001   0.033  -1.053   0.704  -0.810   0.029  -0.020   1.119   0.080  -0.018   0.622  -0.023   0.075  -0.103
 -0.186  -0.294  -1.299   0.526   0.227   0.169   0.316   1.422  -0.559  -0.199   0.042  -0.004  -0.023   0.511   0.062   0.004
 -0.986  -0.035  -0.113   0.745   0.241   1.090   0.047   0.021  -0.804  -0.329  -0.071   0.012   0.075   0.062   0.440  -0.012
  0.106  -0.114   0.012  -0.006   0.166  -0.104   0.127  -0.014   0.003  -0.185  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.042   0.210  -0.057  -0.018  -0.007  -0.050  -0.244   0.073   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.163  -0.006  -0.022  -0.119  -0.044  -0.192   0.001   0.025   0.137   0.065   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.653   0.008   2.739  -0.300   2.470  -5.071   0.020  -2.110   0.327  -1.965   0.011  -0.038  -0.314  -0.186  -0.198   0.035
  0.008   9.206   0.044   0.167  -0.911   0.017  -6.234  -0.058  -0.118   0.784  -0.003   0.003   0.274  -0.106  -0.061  -0.014
  2.739   0.044   5.144  -1.940  -2.994  -2.115  -0.065  -3.140   1.604   2.298  -0.077  -0.025   0.025  -0.332  -0.214   0.006
 -0.300   0.167  -1.940   8.267  -0.078   0.332  -0.119   1.597  -5.498  -0.029  -0.078  -0.037   0.014   0.277   0.210  -0.007
  2.470  -0.911  -2.994  -0.078   7.039  -1.971   0.779   2.302  -0.023  -4.575   0.052   0.066  -0.347   0.181  -0.041   0.023
 -5.071   0.017  -2.115   0.332  -1.971   3.226  -0.028   1.660  -0.280   1.555  -0.024   0.030   0.225   0.141   0.121  -0.025
  0.020  -6.234  -0.065  -0.119   0.779  -0.028   4.116   0.055   0.082  -0.633   0.006  -0.002  -0.194   0.073   0.042   0.011
 -2.110  -0.058  -3.140   1.597   2.302   1.660   0.055   1.717  -1.283  -1.807   0.059   0.016  -0.026   0.215   0.182  -0.005
  0.327  -0.118   1.604  -5.498  -0.023  -0.280   0.082  -1.283   3.566   0.036   0.041   0.027  -0.013  -0.200  -0.142   0.005
 -1.965   0.784   2.298  -0.029  -4.575   1.555  -0.633  -1.807   0.036   2.837  -0.012  -0.050   0.239  -0.140   0.048  -0.017
  0.011  -0.003  -0.077  -0.078   0.052  -0.024   0.006   0.059   0.041  -0.012  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.003  -0.025  -0.037   0.066   0.030  -0.002   0.016   0.027  -0.050   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.314   0.274   0.025   0.014  -0.347   0.225  -0.194  -0.026  -0.013   0.239  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.186  -0.106  -0.332   0.277   0.181   0.141   0.073   0.215  -0.200  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.198  -0.061  -0.214   0.210  -0.041   0.121   0.042   0.182  -0.142   0.048  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.014   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.010  -0.005  -0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.002  -0.007   0.021   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.019   7.315
    2        0.503   0.794   6.019   7.316
    3        0.503   0.792   6.018   7.313
    4        0.503   0.794   6.019   7.315
    5        0.503   0.793   6.019   7.315
    6        0.502   0.792   6.018   7.312
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.313
    9        0.502   0.792   6.018   7.311
   10        0.503   0.792   6.018   7.313
   11        0.503   0.793   6.018   7.313
   12        0.502   0.792   6.018   7.312
   13        0.503   0.794   6.019   7.315
   14        0.503   0.793   6.019   7.315
   15        0.502   0.792   6.017   7.312
   16        0.503   0.793   6.019   7.316
   17        0.503   0.794   6.019   7.315
   18        0.503   0.792   6.018   7.313
   19        0.503   0.793   6.019   7.316
   20        0.503   0.794   6.019   7.316
   21        0.503   0.792   6.018   7.313
   22        0.503   0.794   6.019   7.316
   23        0.503   0.793   6.019   7.316
   24        0.502   0.792   6.018   7.312
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.313
   27        0.502   0.792   6.018   7.312
   28        0.503   0.792   6.018   7.313
   29        0.503   0.793   6.018   7.313
   30        0.502   0.792   6.018   7.311
   31        0.503   0.794   6.019   7.315
   32        0.503   0.793   6.019   7.315
   33        0.502   0.792   6.017   7.312
   34        0.503   0.793   6.019   7.316
   35        0.503   0.794   6.019   7.315
   36        0.503   0.792   6.018   7.313
   37        1.599   3.543   0.000   5.142
   38        1.600   3.540   0.000   5.140
   39        1.599   3.544   0.000   5.143
   40        1.600   3.540   0.000   5.140
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.598   3.561   0.000   5.159
   44        1.598   3.561   0.000   5.158
   45        1.599   3.543   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.545   0.000   5.144
   48        1.600   3.540   0.000   5.140
   49        1.598   3.561   0.000   5.159
   50        1.598   3.561   0.000   5.159
   51        1.598   3.560   0.000   5.158
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.143
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.541   0.000   5.140
   57        1.598   3.562   0.000   5.160
   58        1.598   3.561   0.000   5.159
   59        1.598   3.560   0.000   5.158
   60        1.598   3.560   0.000   5.158
   61        1.599   3.544   0.000   5.143
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.142
   64        1.600   3.540   0.000   5.140
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.159
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.158
   69        1.599   3.544   0.000   5.142
   70        1.600   3.540   0.000   5.140
   71        1.599   3.544   0.000   5.143
   72        1.600   3.540   0.000   5.140
   73        1.598   3.562   0.000   5.159
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.540   0.000   5.140
   79        1.599   3.544   0.000   5.143
   80        1.600   3.540   0.000   5.140
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.561   0.000   5.158
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.543   0.000   5.142
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.598   3.561   0.000   5.159
   92        1.598   3.560   0.000   5.158
   93        1.599   3.544   0.000   5.143
   94        1.600   3.541   0.000   5.140
   95        1.599   3.544   0.000   5.143
   96        1.600   3.540   0.000   5.140
   97        1.598   3.561   0.000   5.159
   98        1.598   3.562   0.000   5.160
   99        1.597   3.560   0.000   5.158
  100        1.598   3.561   0.000   5.159
  101        1.599   3.545   0.000   5.144
  102        1.600   3.541   0.000   5.140
  103        1.599   3.543   0.000   5.142
  104        1.600   3.541   0.000   5.141
  105        1.598   3.561   0.000   5.159
  106        1.598   3.561   0.000   5.159
  107        1.598   3.561   0.000   5.158
  108        1.598   3.560   0.000   5.158
  109        1.599   3.543   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.544   0.000   5.143
  112        1.600   3.541   0.000   5.140
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.598   3.561   0.000   5.159
  116        1.598   3.561   0.000   5.158
  117        1.599   3.543   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.545   0.000   5.144
  120        1.600   3.540   0.000   5.140
  121        1.598   3.561   0.000   5.159
  122        1.598   3.561   0.000   5.159
  123        1.598   3.560   0.000   5.158
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.143
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.541   0.000   5.140
  129        1.598   3.562   0.000   5.160
  130        1.598   3.561   0.000   5.159
  131        1.598   3.560   0.000   5.158
  132        1.598   3.560   0.000   5.158
  133        1.599   3.544   0.000   5.143
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.142
  136        1.600   3.540   0.000   5.140
  137        1.598   3.562   0.000   5.159
  138        1.598   3.562   0.000   5.159
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.158
  141        1.599   3.543   0.000   5.142
  142        1.600   3.540   0.000   5.140
  143        1.599   3.544   0.000   5.143
  144        1.600   3.540   0.000   5.140
  145        1.598   3.562   0.000   5.159
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.540   0.000   5.140
  151        1.599   3.544   0.000   5.143
  152        1.600   3.540   0.000   5.140
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.561   0.000   5.158
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.543   0.000   5.142
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.561   0.000   5.159
  163        1.598   3.562   0.000   5.159
  164        1.598   3.560   0.000   5.158
  165        1.599   3.544   0.000   5.143
  166        1.600   3.541   0.000   5.140
  167        1.599   3.544   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.561   0.000   5.159
  170        1.598   3.562   0.000   5.160
  171        1.597   3.560   0.000   5.158
  172        1.598   3.561   0.000   5.159
  173        1.599   3.545   0.000   5.144
  174        1.600   3.541   0.000   5.140
  175        1.599   3.543   0.000   5.142
  176        1.600   3.541   0.000   5.141
  177        1.598   3.561   0.000   5.159
  178        1.598   3.561   0.000   5.159
  179        1.598   3.561   0.000   5.159
  180        1.598   3.560   0.000   5.158
  181        0.659   1.020   0.000   1.679
  182        0.659   1.020   0.000   1.679
  183        0.659   1.020   0.000   1.678
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.019   0.000   1.678
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.678
  189        0.659   1.020   0.000   1.678
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.019   0.000   1.678
  194        0.659   1.020   0.000   1.678
  195        0.659   1.020   0.000   1.679
  196        0.659   1.021   0.000   1.680
  197        0.659   1.021   0.000   1.680
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.020   0.000   1.679
  201        0.659   1.020   0.000   1.678
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.019   0.000   1.678
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.678
  207        0.659   1.019   0.000   1.678
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.019   0.000   1.678
  212        0.659   1.020   0.000   1.678
  213        0.659   1.020   0.000   1.679
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        271.995 576.697 216.6631065.355



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.217   3.306
    2        0.020   0.069   3.219   3.308
    3        0.020   0.069   3.218   3.308
    4        0.020   0.069   3.218   3.307
    5        0.020   0.069   3.217   3.307
    6        0.020   0.069   3.220   3.310
    7        0.020   0.069   3.218   3.308
    8        0.020   0.069   3.219   3.308
    9        0.020   0.069   3.219   3.309
   10        0.020   0.069   3.219   3.308
   11        0.020   0.069   3.219   3.308
   12        0.020   0.069   3.219   3.309
   13        0.020   0.069   3.218   3.307
   14        0.020   0.069   3.217   3.307
   15        0.020   0.069   3.221   3.310
   16        0.020   0.069   3.217   3.306
   17        0.020   0.069   3.219   3.309
   18        0.020   0.069   3.219   3.308
   19        0.020   0.069   3.217   3.306
   20        0.020   0.069   3.219   3.308
   21        0.020   0.069   3.218   3.308
   22        0.020   0.069   3.218   3.307
   23        0.020   0.069   3.217   3.306
   24        0.020   0.069   3.220   3.310
   25        0.020   0.069   3.218   3.308
   26        0.020   0.069   3.219   3.308
   27        0.020   0.069   3.219   3.308
   28        0.020   0.069   3.219   3.308
   29        0.020   0.069   3.219   3.308
   30        0.020   0.069   3.219   3.309
   31        0.020   0.069   3.218   3.308
   32        0.020   0.069   3.217   3.307
   33        0.020   0.069   3.221   3.310
   34        0.020   0.069   3.217   3.306
   35        0.020   0.069   3.219   3.309
   36        0.020   0.069   3.219   3.308
   37        0.006   0.136   0.000   0.143
   38        0.006   0.116   0.000   0.122
   39        0.006   0.135   0.000   0.142
   40        0.006   0.116   0.000   0.122
   41        0.009   0.043   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.143
   45        0.006   0.136   0.000   0.142
   46        0.006   0.116   0.000   0.122
   47        0.006   0.136   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.052
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.136   0.000   0.143
   54        0.006   0.116   0.000   0.122
   55        0.006   0.136   0.000   0.142
   56        0.006   0.116   0.000   0.122
   57        0.009   0.044   0.000   0.052
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.132   0.000   0.143
   61        0.006   0.136   0.000   0.143
   62        0.006   0.117   0.000   0.123
   63        0.006   0.136   0.000   0.143
   64        0.006   0.117   0.000   0.123
   65        0.009   0.044   0.000   0.053
   66        0.009   0.044   0.000   0.053
   67        0.012   0.132   0.000   0.144
   68        0.012   0.132   0.000   0.144
   69        0.006   0.136   0.000   0.143
   70        0.006   0.117   0.000   0.123
   71        0.006   0.136   0.000   0.143
   72        0.006   0.117   0.000   0.123
   73        0.009   0.044   0.000   0.053
   74        0.009   0.044   0.000   0.053
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.144
   77        0.006   0.136   0.000   0.142
   78        0.006   0.117   0.000   0.123
   79        0.006   0.136   0.000   0.143
   80        0.006   0.117   0.000   0.123
   81        0.009   0.044   0.000   0.053
   82        0.009   0.044   0.000   0.053
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.136   0.000   0.142
   88        0.006   0.116   0.000   0.122
   89        0.009   0.045   0.000   0.053
   90        0.009   0.044   0.000   0.052
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.135   0.000   0.142
   94        0.006   0.116   0.000   0.122
   95        0.006   0.136   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.116   0.000   0.122
  103        0.006   0.136   0.000   0.143
  104        0.006   0.116   0.000   0.122
  105        0.009   0.044   0.000   0.053
  106        0.009   0.043   0.000   0.052
  107        0.012   0.132   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.136   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.135   0.000   0.142
  112        0.006   0.116   0.000   0.122
  113        0.009   0.043   0.000   0.052
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.143
  117        0.006   0.136   0.000   0.142
  118        0.006   0.116   0.000   0.122
  119        0.006   0.136   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.052
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.136   0.000   0.143
  126        0.006   0.116   0.000   0.122
  127        0.006   0.136   0.000   0.142
  128        0.006   0.116   0.000   0.122
  129        0.009   0.044   0.000   0.052
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.132   0.000   0.143
  133        0.006   0.136   0.000   0.143
  134        0.006   0.117   0.000   0.123
  135        0.006   0.136   0.000   0.143
  136        0.006   0.117   0.000   0.123
  137        0.009   0.044   0.000   0.053
  138        0.009   0.044   0.000   0.053
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.136   0.000   0.143
  142        0.006   0.117   0.000   0.123
  143        0.006   0.136   0.000   0.142
  144        0.006   0.117   0.000   0.123
  145        0.009   0.044   0.000   0.053
  146        0.009   0.044   0.000   0.053
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.144
  149        0.006   0.136   0.000   0.142
  150        0.006   0.117   0.000   0.123
  151        0.006   0.136   0.000   0.143
  152        0.006   0.117   0.000   0.123
  153        0.009   0.044   0.000   0.053
  154        0.009   0.044   0.000   0.053
  155        0.012   0.132   0.000   0.144
  156        0.012   0.132   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.136   0.000   0.142
  160        0.006   0.116   0.000   0.122
  161        0.009   0.045   0.000   0.053
  162        0.009   0.044   0.000   0.052
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.135   0.000   0.142
  166        0.006   0.116   0.000   0.122
  167        0.006   0.136   0.000   0.143
  168        0.006   0.116   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.043   0.000   0.052
  171        0.012   0.132   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.116   0.000   0.122
  175        0.006   0.136   0.000   0.143
  176        0.006   0.116   0.000   0.122
  177        0.009   0.044   0.000   0.053
  178        0.009   0.043   0.000   0.052
  179        0.012   0.132   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.011   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.288  18.771 115.866 136.925

    CHARGE:  cpu time      0.1225: real time      0.1225
    FORLOC:  cpu time      0.0265: real time      0.0265
    FORNL :  cpu time      1.0166: real time      1.0178
    STRESS:  cpu time      7.3221: real time      7.3270
    FORCOR:  cpu time      1.1319: real time      1.1329
    FORHAR:  cpu time      0.0321: real time      0.0325
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0013: real time      0.0013

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3261.74405  3261.74405  3261.74405
  Ewald  -23313.88792-17282.63326-19488.70745    -0.47728     0.04289  1277.05644
  Hartree  8148.73618 10872.12860 10089.13725    -0.26858     0.06631   608.85660
  E(xc)   -6626.63672 -6634.45319 -6630.99908     0.00082     0.00137     3.02204
  Local   -3852.21739-12473.62221 -9540.03356     0.73919    -0.12032 -1930.16738
  n-local -2854.35332 -2774.72667 -2808.48525    -0.00811    -0.00658    -0.19860
  augment  2455.15731  2406.63978  2426.32999     0.00042     0.00167    -2.91081
  Kinetic 22781.71099 22627.45593 22691.70688     0.01618     0.01816    45.68208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25318     2.53303     0.69283     0.00264     0.00350     1.34036
  in kB       0.15129     1.51363     0.41400     0.00158     0.00209     0.80094
  external pressure =        0.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2681.20
      direct lattice vectors                 reciprocal lattice vectors
    11.377934353 -0.000017827  0.444892514     0.088011846  0.000000139 -0.003131119
    -0.000026854 16.106872045 -0.000042178     0.000000091  0.062085301  0.000000159
     0.521216533 -0.000038382 14.650748117    -0.002672615  0.000000175  0.068350981

  length of vectors
    11.386628979 16.106872045 14.660016612     0.088067525  0.062085301  0.068403213


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.323E+02 0.181E+02 0.190E+02   0.303E+02 -.176E+02 -.186E+02   0.214E+01 -.574E+00 -.504E+00   -.336E-04 0.397E-02 -.551E-03
   -.327E+02 -.168E+02 0.194E+02   0.307E+02 0.163E+02 -.190E+02   0.216E+01 0.555E+00 -.489E+00   0.430E-02 -.313E-02 -.114E-02
   -.320E+02 0.179E+02 0.191E+02   0.300E+02 -.174E+02 -.186E+02   0.215E+01 -.572E+00 -.508E+00   -.256E-02 0.686E-02 -.425E-02
   -.326E+02 -.166E+02 0.192E+02   0.306E+02 0.161E+02 -.188E+02   0.215E+01 0.556E+00 -.481E+00   0.259E-02 -.385E-02 -.276E-02
   -.323E+02 0.182E+02 0.190E+02   0.303E+02 -.177E+02 -.185E+02   0.215E+01 -.577E+00 -.509E+00   -.225E-02 0.428E-02 -.573E-02
   -.323E+02 -.167E+02 0.192E+02   0.303E+02 0.161E+02 -.188E+02   0.215E+01 0.564E+00 -.486E+00   0.305E-03 -.665E-02 -.235E-02
   -.322E+02 0.168E+02 0.196E+02   0.301E+02 -.163E+02 -.191E+02   0.215E+01 -.596E+00 -.528E+00   -.497E-03 0.718E-02 -.402E-02
   -.319E+02 -.167E+02 0.195E+02   0.299E+02 0.162E+02 -.190E+02   0.215E+01 0.595E+00 -.524E+00   0.570E-03 -.875E-02 -.105E-02
   -.320E+02 0.167E+02 0.195E+02   0.299E+02 -.162E+02 -.190E+02   0.215E+01 -.601E+00 -.526E+00   0.642E-04 0.248E-02 -.150E-03
   -.322E+02 -.169E+02 0.196E+02   0.302E+02 0.163E+02 -.191E+02   0.215E+01 0.595E+00 -.528E+00   0.134E-03 -.712E-02 -.409E-02
   -.320E+02 0.167E+02 0.195E+02   0.299E+02 -.161E+02 -.190E+02   0.215E+01 -.596E+00 -.524E+00   0.531E-03 0.814E-02 -.126E-02
   -.319E+02 -.168E+02 0.194E+02   0.299E+02 0.163E+02 -.189E+02   0.215E+01 0.601E+00 -.525E+00   -.318E-03 -.291E-02 -.785E-03
   -.326E+02 0.166E+02 0.192E+02   0.305E+02 -.161E+02 -.187E+02   0.214E+01 -.553E+00 -.479E+00   0.249E-02 0.459E-02 -.260E-02
   -.323E+02 -.181E+02 0.190E+02   0.303E+02 0.176E+02 -.186E+02   0.215E+01 0.578E+00 -.509E+00   -.257E-02 -.390E-02 -.519E-02
   -.323E+02 0.167E+02 0.192E+02   0.303E+02 -.162E+02 -.188E+02   0.215E+01 -.563E+00 -.485E+00   0.566E-03 0.648E-02 -.261E-02
   -.323E+02 -.180E+02 0.191E+02   0.303E+02 0.175E+02 -.186E+02   0.214E+01 0.574E+00 -.504E+00   -.187E-03 -.478E-02 -.104E-02
   -.327E+02 0.169E+02 0.193E+02   0.306E+02 -.163E+02 -.189E+02   0.215E+01 -.553E+00 -.487E+00   0.452E-02 0.329E-02 -.517E-03
   -.321E+02 -.179E+02 0.190E+02   0.300E+02 0.174E+02 -.186E+02   0.215E+01 0.571E+00 -.508E+00   -.245E-02 -.671E-02 -.455E-02
   -.323E+02 0.180E+02 0.190E+02   0.303E+02 -.175E+02 -.186E+02   0.214E+01 -.574E+00 -.504E+00   -.455E-03 0.444E-02 -.487E-03
   -.327E+02 -.168E+02 0.194E+02   0.307E+02 0.163E+02 -.190E+02   0.216E+01 0.554E+00 -.488E+00   0.446E-02 -.338E-02 -.833E-03
   -.320E+02 0.179E+02 0.191E+02   0.300E+02 -.174E+02 -.186E+02   0.215E+01 -.572E+00 -.508E+00   -.260E-02 0.704E-02 -.461E-02
   -.326E+02 -.166E+02 0.192E+02   0.306E+02 0.161E+02 -.188E+02   0.215E+01 0.556E+00 -.481E+00   0.227E-02 -.397E-02 -.258E-02
   -.323E+02 0.182E+02 0.190E+02   0.303E+02 -.177E+02 -.186E+02   0.215E+01 -.578E+00 -.510E+00   -.221E-02 0.432E-02 -.584E-02
   -.323E+02 -.167E+02 0.192E+02   0.303E+02 0.162E+02 -.188E+02   0.215E+01 0.564E+00 -.486E+00   -.387E-04 -.681E-02 -.250E-02
   -.322E+02 0.168E+02 0.196E+02   0.301E+02 -.162E+02 -.192E+02   0.215E+01 -.596E+00 -.528E+00   -.103E-02 0.760E-02 -.396E-02
   -.319E+02 -.167E+02 0.195E+02   0.299E+02 0.162E+02 -.190E+02   0.215E+01 0.595E+00 -.524E+00   0.918E-04 -.880E-02 -.582E-03
   -.320E+02 0.167E+02 0.195E+02   0.299E+02 -.162E+02 -.190E+02   0.215E+01 -.601E+00 -.526E+00   -.746E-03 0.259E-02 0.339E-03
   -.322E+02 -.169E+02 0.196E+02   0.301E+02 0.163E+02 -.191E+02   0.215E+01 0.595E+00 -.528E+00   -.656E-03 -.765E-02 -.407E-02
   -.319E+02 0.167E+02 0.195E+02   0.299E+02 -.161E+02 -.190E+02   0.215E+01 -.596E+00 -.524E+00   -.398E-03 0.865E-02 -.126E-02
   -.319E+02 -.168E+02 0.194E+02   0.299E+02 0.163E+02 -.189E+02   0.215E+01 0.602E+00 -.526E+00   -.818E-03 -.307E-02 -.437E-03
   -.326E+02 0.166E+02 0.192E+02   0.305E+02 -.161E+02 -.187E+02   0.215E+01 -.554E+00 -.479E+00   0.213E-02 0.419E-02 -.292E-02
   -.323E+02 -.182E+02 0.190E+02   0.303E+02 0.176E+02 -.186E+02   0.215E+01 0.578E+00 -.509E+00   -.234E-02 -.380E-02 -.550E-02
   -.323E+02 0.167E+02 0.192E+02   0.303E+02 -.162E+02 -.188E+02   0.215E+01 -.563E+00 -.485E+00   0.702E-04 0.662E-02 -.262E-02
   -.323E+02 -.180E+02 0.191E+02   0.303E+02 0.175E+02 -.186E+02   0.214E+01 0.575E+00 -.504E+00   -.232E-03 -.464E-02 -.519E-03
   -.327E+02 0.169E+02 0.193E+02   0.306E+02 -.163E+02 -.189E+02   0.215E+01 -.553E+00 -.486E+00   0.455E-02 0.352E-02 -.599E-03
   -.321E+02 -.179E+02 0.190E+02   0.300E+02 0.174E+02 -.185E+02   0.215E+01 0.571E+00 -.507E+00   -.307E-02 -.682E-02 -.441E-02
   -.794E+02 0.207E+02 -.993E+02   0.105E+03 -.319E+02 0.108E+03   -.255E+02 0.113E+02 -.900E+01   -.548E-02 0.277E-02 0.805E-02
   0.885E+02 0.101E+03 0.634E+02   -.115E+03 -.105E+03 -.786E+02   0.265E+02 0.461E+01 0.152E+02   0.715E-04 -.102E-01 0.421E-03
   -.796E+02 -.189E+02 -.988E+02   0.105E+03 0.300E+02 0.108E+03   -.255E+02 -.111E+02 -.900E+01   -.158E-02 -.277E-02 0.100E-01
   0.876E+02 -.989E+02 0.633E+02   -.114E+03 0.103E+03 -.787E+02   0.263E+02 -.461E+01 0.153E+02   0.333E-02 0.214E-02 0.199E-02
   -.101E+03 0.628E+01 0.598E+02   0.113E+03 0.979E+01 -.754E+02   -.126E+02 -.161E+02 0.156E+02   -.131E-02 0.223E-02 0.647E-03
   -.101E+03 -.458E+01 0.601E+02   0.114E+03 -.116E+02 -.757E+02   -.126E+02 0.162E+02 0.156E+02   0.317E-02 0.279E-02 -.681E-03
   0.115E+03 -.573E+02 -.372E+02   -.129E+03 0.609E+02 0.612E+02   0.135E+02 -.357E+01 -.241E+02   -.696E-02 0.287E-02 -.843E-03
   0.115E+03 0.588E+02 -.371E+02   -.128E+03 -.623E+02 0.611E+02   0.135E+02 0.341E+01 -.241E+02   -.712E-03 -.111E-02 0.165E-02
   -.791E+02 0.209E+02 -.989E+02   0.105E+03 -.323E+02 0.108E+03   -.255E+02 0.114E+02 -.899E+01   -.529E-02 0.317E-02 0.591E-02
   0.888E+02 0.101E+03 0.636E+02   -.115E+03 -.105E+03 -.789E+02   0.265E+02 0.460E+01 0.152E+02   0.276E-03 -.847E-02 -.103E-02
   -.800E+02 -.189E+02 -.993E+02   0.106E+03 0.300E+02 0.108E+03   -.256E+02 -.111E+02 -.900E+01   -.532E-03 -.595E-03 -.100E-02
   0.876E+02 -.988E+02 0.631E+02   -.114E+03 0.103E+03 -.784E+02   0.264E+02 -.465E+01 0.152E+02   0.327E-02 0.672E-02 -.769E-03
   -.101E+03 0.622E+01 0.601E+02   0.113E+03 0.984E+01 -.757E+02   -.126E+02 -.161E+02 0.156E+02   -.752E-04 0.151E-03 0.400E-03
   -.101E+03 -.464E+01 0.600E+02   0.114E+03 -.115E+02 -.756E+02   -.126E+02 0.162E+02 0.156E+02   0.469E-02 0.364E-02 -.150E-02
   0.115E+03 -.572E+02 -.373E+02   -.128E+03 0.607E+02 0.614E+02   0.135E+02 -.356E+01 -.241E+02   -.806E-02 0.319E-02 -.334E-02
   0.115E+03 0.588E+02 -.374E+02   -.128E+03 -.621E+02 0.614E+02   0.135E+02 0.335E+01 -.240E+02   -.279E-02 -.141E-02 0.295E-03
   -.795E+02 0.210E+02 -.992E+02   0.105E+03 -.323E+02 0.108E+03   -.255E+02 0.113E+02 -.898E+01   -.200E-02 0.121E-02 0.727E-02
   0.884E+02 0.101E+03 0.634E+02   -.115E+03 -.106E+03 -.786E+02   0.265E+02 0.461E+01 0.152E+02   0.821E-03 -.113E-01 -.533E-03
   -.799E+02 -.188E+02 -.994E+02   0.105E+03 0.298E+02 0.108E+03   -.256E+02 -.111E+02 -.900E+01   -.194E-02 -.274E-02 0.256E-02
   0.879E+02 -.985E+02 0.633E+02   -.114E+03 0.103E+03 -.786E+02   0.264E+02 -.463E+01 0.153E+02   0.900E-04 0.941E-02 -.811E-03
   -.101E+03 0.591E+01 0.598E+02   0.113E+03 0.102E+02 -.754E+02   -.126E+02 -.161E+02 0.156E+02   0.455E-02 -.525E-02 -.184E-02
   -.101E+03 -.453E+01 0.601E+02   0.114E+03 -.116E+02 -.757E+02   -.126E+02 0.162E+02 0.156E+02   0.509E-02 0.325E-02 -.231E-02
   0.115E+03 -.573E+02 -.371E+02   -.128E+03 0.609E+02 0.611E+02   0.135E+02 -.357E+01 -.241E+02   -.891E-02 0.397E-02 -.544E-02
   0.115E+03 0.585E+02 -.374E+02   -.128E+03 -.619E+02 0.615E+02   0.135E+02 0.338E+01 -.241E+02   -.803E-02 -.419E-02 -.327E-02
   -.794E+02 0.201E+02 -.991E+02   0.105E+03 -.316E+02 0.108E+03   -.254E+02 0.115E+02 -.898E+01   0.613E-03 -.440E-04 -.199E-02
   0.883E+02 0.100E+03 0.631E+02   -.115E+03 -.105E+03 -.783E+02   0.265E+02 0.480E+01 0.152E+02   -.375E-03 -.525E-03 0.139E-02
   -.792E+02 -.200E+02 -.989E+02   0.105E+03 0.315E+02 0.108E+03   -.255E+02 -.115E+02 -.896E+01   0.337E-03 -.307E-03 0.605E-02
   0.885E+02 -.100E+03 0.633E+02   -.115E+03 0.105E+03 -.785E+02   0.265E+02 -.479E+01 0.152E+02   -.105E-02 -.534E-03 -.195E-03
   -.101E+03 0.622E+01 0.593E+02   0.114E+03 0.998E+01 -.748E+02   -.126E+02 -.162E+02 0.154E+02   0.299E-03 -.189E-02 0.159E-02
   -.101E+03 -.630E+01 0.595E+02   0.114E+03 -.988E+01 -.750E+02   -.126E+02 0.162E+02 0.155E+02   0.364E-03 0.165E-02 0.227E-03
   0.114E+03 -.595E+02 -.373E+02   -.128E+03 0.633E+02 0.613E+02   0.134E+02 -.379E+01 -.241E+02   -.123E-02 0.186E-03 0.554E-03
   0.114E+03 0.594E+02 -.371E+02   -.128E+03 -.633E+02 0.612E+02   0.134E+02 0.382E+01 -.241E+02   -.174E-02 0.411E-04 0.344E-02
   -.792E+02 0.200E+02 -.989E+02   0.105E+03 -.314E+02 0.108E+03   -.255E+02 0.115E+02 -.896E+01   0.502E-04 0.234E-03 0.649E-02
   0.886E+02 0.100E+03 0.632E+02   -.115E+03 -.105E+03 -.784E+02   0.265E+02 0.481E+01 0.152E+02   0.512E-03 -.889E-02 -.522E-03
   -.792E+02 -.200E+02 -.989E+02   0.105E+03 0.315E+02 0.108E+03   -.254E+02 -.115E+02 -.897E+01   -.103E-02 -.215E-02 0.228E-03
   0.883E+02 -.100E+03 0.632E+02   -.115E+03 0.105E+03 -.784E+02   0.265E+02 -.480E+01 0.152E+02   0.893E-04 0.300E-03 0.162E-02
   -.101E+03 0.621E+01 0.595E+02   0.114E+03 0.997E+01 -.750E+02   -.126E+02 -.162E+02 0.155E+02   0.759E-04 -.181E-02 0.333E-03
   -.101E+03 -.604E+01 0.594E+02   0.114E+03 -.102E+02 -.748E+02   -.126E+02 0.162E+02 0.155E+02   0.386E-02 0.313E-02 0.454E-05
   0.114E+03 -.594E+02 -.374E+02   -.127E+03 0.631E+02 0.614E+02   0.134E+02 -.379E+01 -.241E+02   -.563E-02 0.168E-02 -.943E-04
   0.114E+03 0.594E+02 -.373E+02   -.128E+03 -.632E+02 0.613E+02   0.134E+02 0.379E+01 -.241E+02   -.850E-03 -.318E-03 0.118E-02
   -.792E+02 0.200E+02 -.989E+02   0.105E+03 -.314E+02 0.108E+03   -.254E+02 0.115E+02 -.897E+01   -.127E-02 0.195E-02 -.449E-04
   0.885E+02 0.100E+03 0.633E+02   -.115E+03 -.105E+03 -.785E+02   0.265E+02 0.479E+01 0.152E+02   -.794E-03 0.548E-03 -.238E-03
   -.794E+02 -.202E+02 -.991E+02   0.105E+03 0.316E+02 0.108E+03   -.254E+02 -.115E+02 -.898E+01   0.524E-03 -.878E-04 -.270E-02
   0.885E+02 -.100E+03 0.632E+02   -.115E+03 0.105E+03 -.783E+02   0.265E+02 -.480E+01 0.152E+02   0.884E-03 0.869E-02 -.684E-03
   -.101E+03 0.598E+01 0.593E+02   0.114E+03 0.102E+02 -.748E+02   -.126E+02 -.162E+02 0.155E+02   0.395E-02 -.318E-02 -.130E-03
   -.101E+03 -.625E+01 0.593E+02   0.114E+03 -.995E+01 -.748E+02   -.126E+02 0.162E+02 0.154E+02   0.466E-03 0.166E-02 0.136E-02
   0.114E+03 -.595E+02 -.372E+02   -.128E+03 0.633E+02 0.612E+02   0.134E+02 -.381E+01 -.241E+02   -.157E-02 -.273E-03 0.318E-02
   0.114E+03 0.593E+02 -.373E+02   -.127E+03 -.631E+02 0.614E+02   0.134E+02 0.380E+01 -.241E+02   -.566E-02 -.183E-02 -.185E-03
   -.799E+02 0.188E+02 -.994E+02   0.105E+03 -.299E+02 0.108E+03   -.256E+02 0.111E+02 -.900E+01   -.143E-02 0.304E-02 0.217E-02
   0.876E+02 0.988E+02 0.631E+02   -.114E+03 -.103E+03 -.784E+02   0.264E+02 0.465E+01 0.152E+02   0.321E-02 -.560E-02 -.742E-03
   -.791E+02 -.209E+02 -.989E+02   0.105E+03 0.323E+02 0.108E+03   -.255E+02 -.114E+02 -.899E+01   -.477E-02 -.258E-02 0.514E-02
   0.884E+02 -.101E+03 0.634E+02   -.115E+03 0.106E+03 -.786E+02   0.265E+02 -.461E+01 0.152E+02   0.551E-03 0.110E-01 -.725E-03
   -.101E+03 0.447E+01 0.601E+02   0.114E+03 0.117E+02 -.757E+02   -.126E+02 -.162E+02 0.156E+02   0.548E-02 -.348E-02 -.220E-02
   -.101E+03 -.612E+01 0.600E+02   0.113E+03 -.996E+01 -.757E+02   -.126E+02 0.161E+02 0.156E+02   0.145E-04 0.513E-03 0.714E-03
   0.115E+03 -.587E+02 -.374E+02   -.128E+03 0.621E+02 0.614E+02   0.135E+02 -.337E+01 -.240E+02   -.239E-02 0.139E-02 0.496E-03
   0.115E+03 0.573E+02 -.371E+02   -.128E+03 -.609E+02 0.611E+02   0.135E+02 0.357E+01 -.241E+02   -.839E-02 -.364E-02 -.494E-02
   -.797E+02 0.189E+02 -.988E+02   0.105E+03 -.300E+02 0.108E+03   -.255E+02 0.111E+02 -.899E+01   -.742E-03 0.247E-02 0.850E-02
   0.878E+02 0.985E+02 0.633E+02   -.114E+03 -.103E+03 -.786E+02   0.264E+02 0.463E+01 0.153E+02   0.492E-03 -.821E-02 -.621E-03
   -.795E+02 -.210E+02 -.991E+02   0.105E+03 0.323E+02 0.108E+03   -.255E+02 -.113E+02 -.898E+01   -.199E-02 -.110E-02 0.720E-02
   0.885E+02 -.101E+03 0.634E+02   -.115E+03 0.105E+03 -.786E+02   0.265E+02 -.461E+01 0.151E+02   -.624E-03 0.935E-02 0.115E-03
   -.102E+03 0.458E+01 0.601E+02   0.114E+03 0.116E+02 -.758E+02   -.126E+02 -.162E+02 0.156E+02   0.362E-02 -.354E-02 -.724E-03
   -.101E+03 -.578E+01 0.598E+02   0.113E+03 -.103E+02 -.754E+02   -.126E+02 0.161E+02 0.156E+02   0.408E-02 0.470E-02 -.181E-02
   0.114E+03 -.584E+02 -.374E+02   -.128E+03 0.618E+02 0.614E+02   0.135E+02 -.339E+01 -.241E+02   -.703E-02 0.404E-02 -.283E-02
   0.115E+03 0.573E+02 -.371E+02   -.129E+03 -.609E+02 0.611E+02   0.135E+02 0.357E+01 -.241E+02   -.667E-02 -.279E-02 -.695E-03
   -.800E+02 0.190E+02 -.992E+02   0.106E+03 -.301E+02 0.108E+03   -.256E+02 0.111E+02 -.899E+01   -.590E-03 0.780E-03 -.454E-03
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   0.666E+01 0.192E+02 -.270E+01   -.632E+01 -.183E+02 0.349E+01   -.321E+00 -.794E+00 -.799E+00   -.856E-03 -.168E-02 0.408E-03
   0.674E+01 -.207E+02 -.261E+01   -.638E+01 0.197E+02 0.343E+01   -.348E+00 0.864E+00 -.794E+00   -.738E-03 0.711E-03 -.840E-03
   0.666E+01 0.192E+02 -.270E+01   -.633E+01 -.183E+02 0.351E+01   -.305E+00 -.787E+00 -.808E+00   -.764E-03 -.135E-02 0.117E-02
 -----------------------------------------------------------------------------------------------
   -.130E+03 -.535E-02 0.125E+03   -.768E-12 0.235E-11 -.610E-12   0.130E+03 0.101E-01 -.130E+03   -.145E+00 -.246E-03 0.272E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59060      3.60206      2.21288         0.000784     -0.024703     -0.003520
      4.52018      1.77178      4.76341        -0.008473     -0.002811     -0.018340
      1.76439      3.59992      7.09619        -0.029434     -0.005482      0.003420
      4.69253      1.77112      9.64625        -0.001423      0.014313      0.011365
      1.93901      3.60197     11.97968        -0.023674     -0.021737     -0.011735
      4.86850      1.77319     14.53101        -0.045749     -0.002235      0.007558
      1.59140      8.96379      2.21063        -0.010014     -0.000102     -0.010888
      4.52299      7.14349      4.76494        -0.017195     -0.007662     -0.006806
      1.76570      8.96298      7.09438        -0.021012     -0.002623      0.008395
      4.69643      7.14299      9.64734        -0.006530      0.000565     -0.011322
      1.93917      8.96325     11.97894        -0.018229      0.006250     -0.003520
      4.87081      7.14365     14.53100        -0.021483      0.003044      0.008838
      1.58737     14.33581      2.20987         0.000751     -0.010743      0.010537
      4.52293     12.50479      4.76558        -0.023434      0.020566     -0.010708
      1.76337     14.33380      7.09463        -0.046447      0.001954      0.005563
      4.69578     12.50480      9.64957        -0.000875      0.021944     -0.003890
      1.93635     14.33522     11.97761        -0.006296      0.003219     -0.015722
      4.86941     12.50676     14.53273        -0.026267      0.007425      0.002628
      7.27957      3.60204      2.43533         0.000059     -0.024698     -0.002907
     10.20912      1.77175      4.98584        -0.007391     -0.002457     -0.018356
      7.45335      3.59988      7.31871        -0.028252     -0.004292      0.002569
     10.38151      1.77113      9.86868        -0.001731      0.013295      0.011789
      7.62800      3.60201     12.20208        -0.024166     -0.023050     -0.011007
     10.55746      1.77321     14.75352        -0.046897     -0.002219      0.006109
      7.28038      8.96373      2.43304        -0.010419      0.000900     -0.011243
     10.21201      7.14352      4.98730        -0.018590     -0.008252     -0.004853
      7.45472      8.96301      7.31678        -0.022078     -0.003945      0.010174
     10.38548      7.14304      9.86979        -0.008850     -0.001390     -0.010353
      7.62820      8.96318     12.20136        -0.020011      0.008192     -0.002625
     10.55982      7.14365     14.75338        -0.022225      0.003587      0.010409
      7.27644     14.33572      2.43237        -0.000451     -0.011099      0.011064
     10.21191     12.50479      4.98806        -0.023742      0.021041     -0.011810
      7.45231     14.33376      7.31709        -0.044875      0.002632      0.005155
     10.38479     12.50471      9.87199        -0.001654      0.025206     -0.003845
      7.62528     14.33530     12.20011        -0.005708      0.001881     -0.015660
     10.55840     12.50673     14.75516        -0.026471      0.006962      0.004247
      1.48122      3.71224      3.98954        -0.003213      0.036815      0.038932
      1.57658      1.86305      1.84244        -0.001778      0.025695     -0.017168
      4.23352      1.65722      1.65658         0.010277     -0.033925      0.020790
      4.51530      3.51062      4.39130        -0.000886     -0.019322     -0.003432
     11.37392      0.51518      4.60493         0.001739     -0.037474      0.007520
      2.76139      4.85262      1.82852         0.007097      0.044931      0.006481
      0.13128      4.20934      1.37716        -0.005222      0.012579      0.004055
      3.05847      1.16770      3.92812        -0.005302     -0.003991     -0.018584
      1.65203      3.70863      8.87348        -0.001006      0.035732      0.021193
      1.75173      1.86173      6.72299        -0.019875      0.034359     -0.023487
      4.40698      1.65539      6.53804         0.031744     -0.026042      0.048877
      4.68618      3.51099      9.27789        -0.001091     -0.027781     -0.003678
     11.54623      0.51481      9.48719         0.003053     -0.031230      0.006091
      2.93383      4.85184      6.71376         0.013667      0.036396      0.000056
      0.30298      4.20827      6.26158         0.015594      0.003935     -0.007806
      3.23172      1.16917      8.80954        -0.006606     -0.001408      0.000400
      1.82772      3.71206     13.75627         0.018776      0.025080      0.029474
      1.92508      1.86362     11.60709         0.015133      0.012836     -0.013272
      4.58319      1.65571     11.42223        -0.007869     -0.041274      0.045051
      4.86281      3.51224     14.15977        -0.016127     -0.037950     -0.006218
     11.72064      0.51566     14.37272         0.005628     -0.003269     -0.005136
      3.10891      4.85287     11.59580         0.012648      0.034290     -0.001842
      0.47790      4.20928     11.14563         0.002481      0.014337     -0.017237
      3.40537      1.16930     13.69487         0.019423      0.010998     -0.012285
      1.47913      9.07078      3.98790         0.011064      0.036648      0.031169
      1.58081      7.22514      1.84141         0.000703      0.019558     -0.005451
      4.23705      7.03617      1.65861         0.004232     -0.039281      0.012403
      4.51230      8.88171      4.39447        -0.007948     -0.020950     -0.011493
     11.38074      5.88854      4.61068        -0.001713     -0.000610     -0.012771
      2.75943     10.21947      1.83290        -0.003306      0.002559     -0.004675
      0.13375      9.57964      1.37636        -0.004069      0.004928     -0.001577
      3.06595      6.52701      3.92963        -0.003850     -0.004370     -0.009841
      1.65312      9.07048      8.87272         0.004695      0.039550      0.011669
      1.75327      7.22376      6.72576        -0.005434      0.038508     -0.008485
      4.40899      7.03564      6.54230         0.010826     -0.035076      0.028339
      4.68589      8.88172      9.27790         0.001835     -0.021133     -0.004893
     11.55367      5.88730      9.49202        -0.005984     -0.000289     -0.004357
      2.93459     10.21817      6.71781        -0.007316     -0.017986     -0.012291
      0.30844      9.57894      6.25888         0.007064      0.000926      0.008390
      3.23878      6.52710      8.81313        -0.003316     -0.005216     -0.000200
      1.82521      9.07106     13.75645         0.009840      0.034860      0.025686
      1.92830      7.22491     11.60883        -0.008319      0.022318     -0.011907
      4.58415      7.03612     11.42467         0.009443     -0.038167      0.031054
      4.85828      8.88280     14.16214        -0.003238     -0.035582     -0.007460
     11.72876      5.88860     14.37691        -0.006393      0.020388     -0.014233
      3.10788     10.21827     11.60232        -0.001734      0.001424     -0.011999
      0.48213      9.57965     11.14360        -0.003590      0.003853     -0.007658
      3.41358      6.52753     13.69567         0.006148     -0.002045      0.005510
      1.47797     14.45109      3.98587        -0.008045      0.041833      0.044577
      1.58135     12.59610      1.84125        -0.001713      0.024813     -0.004517
      4.23604     12.39802      1.65924        -0.000037     -0.036227      0.021585
      4.50888     14.24315      4.39326         0.014904     -0.012424     -0.014081
     11.38196     11.25390      4.60424         0.011143     -0.032677     -0.002149
      2.75239     15.59200      1.82815         0.001110      0.029927      0.007797
      0.12669     14.93814      1.37314        -0.006880      0.001736      0.000797
      3.06190     11.89749      3.93130         0.003353     -0.014131     -0.013499
      1.64963     14.44983      8.87094         0.012742      0.033274      0.019850
      1.75765     12.59470      6.72324        -0.014129      0.038123     -0.004827
      4.41164     12.39479      6.54221         0.016976     -0.025718      0.029539
      4.68180     14.24362      9.27939        -0.003007     -0.021946     -0.018144
     11.55544     11.25415      9.48755         0.008761     -0.044342      0.005614
      2.92680     15.59122      6.71369         0.004276      0.000176     -0.005137
      0.30015     14.93782      6.25846         0.021848     -0.010380     -0.011758
      3.23641     11.89748      8.81392        -0.006000     -0.012935     -0.000146
      1.82308     14.45153     13.75242         0.031683      0.026579      0.045702
      1.93170     12.59635     11.60511        -0.002587      0.022098     -0.003376
      4.58642     12.39454     11.42615        -0.002843     -0.036603      0.040753
      4.85692     14.24512     14.15993        -0.020850     -0.036556     -0.023780
     11.72796     11.25486     14.37233         0.011575     -0.036819      0.001603
      3.10141     15.59170     11.59664        -0.001050      0.033589      0.007860
      0.47465     14.93956     11.14244        -0.004970      0.004613     -0.016773
      3.40802     11.89860     13.69811         0.014244     -0.004624     -0.009158
      7.17021      3.71218      4.21201        -0.004482      0.036996      0.039613
      7.26554      1.86308      2.06490        -0.001679      0.024325     -0.017139
      9.92236      1.65712      1.87906         0.013074     -0.032694      0.019747
     10.20434      3.51062      4.61368        -0.002190     -0.020687     -0.004026
      5.68493      0.51520      4.38253         0.002314     -0.037933      0.007115
      8.45032      4.85260      2.05100         0.007664      0.045625      0.005853
      5.82025      4.20928      1.59961        -0.005187      0.012795      0.003656
      8.74742      1.16764      4.15059        -0.005829     -0.004152     -0.019454
      7.34101      3.70864      9.09592        -0.001283      0.035654      0.023362
      7.44071      1.86176      6.94544        -0.020058      0.032734     -0.023595
     10.09595      1.65536      6.76049         0.031601     -0.025837      0.048734
     10.37516      3.51092      9.50035        -0.001367     -0.025931     -0.004201
      5.85728      0.51478      9.26470         0.002217     -0.030812      0.006313
      8.62281      4.85176      6.93622         0.013893      0.038109      0.000300
      5.99202      4.20827      6.48413         0.013860      0.004345     -0.010127
      8.92073      1.16912      9.03199        -0.007272     -0.001250     -0.000236
      7.51670      3.71205     13.97866         0.018197      0.025503      0.030050
      7.61397      1.86365     11.82950         0.017121      0.011549     -0.012812
     10.27216      1.65574     11.64466        -0.008888     -0.041592      0.045715
     10.55178      3.51229     14.38226        -0.017358     -0.039370     -0.006460
      6.03175      0.51565     14.15036         0.005761     -0.004726     -0.004789
      8.79788      4.85286     11.81829         0.013351      0.035675     -0.002403
      6.16686      4.20932     11.36810         0.002299      0.014483     -0.017784
      9.09425      1.16937     13.91733         0.020644      0.011304     -0.012433
      7.16806      9.07073      4.21031         0.011920      0.036521      0.031078
      7.26973      7.22513      2.06380         0.000598      0.018573     -0.005550
      9.92596      7.03617      1.88106         0.004477     -0.039204      0.010612
     10.20129      8.88170      4.61689        -0.007679     -0.019510     -0.011688
      5.69182      5.88855      4.38824        -0.002535     -0.001774     -0.011543
      8.44845     10.21940      2.05536        -0.003660      0.001276     -0.005192
      5.82270      9.57965      1.59882        -0.003736      0.004931     -0.002222
      8.75492      6.52705      4.15205        -0.003895     -0.004332     -0.010020
      7.34219      9.07045      9.09516         0.001951      0.041225      0.012632
      7.44224      7.22384      6.94819        -0.003455      0.035542     -0.008357
     10.09803      7.03563      6.76474         0.009421     -0.035581      0.027332
     10.37492      8.88170      9.50038        -0.000124     -0.020787     -0.005690
      5.86470      5.88729      9.26952        -0.006337      0.000227     -0.003931
      8.62353     10.21816      6.94025        -0.005838     -0.018375     -0.013540
      5.99744      9.57886      6.48138         0.006346      0.001559      0.004882
      8.92775      6.52711      9.03560        -0.002062     -0.004949     -0.001024
      7.51417      9.07102     13.97889         0.008172      0.035732      0.025960
      7.61733      7.22495     11.83126        -0.008967      0.020276     -0.012538
     10.27313      7.03608     11.64718         0.010298     -0.037492      0.029199
     10.54731      8.88282     14.38457        -0.003762     -0.036427     -0.007726
      6.03979      5.88863     14.15447        -0.006500      0.019986     -0.013958
      8.79681     10.21826     11.82482        -0.000869      0.001477     -0.012936
      6.17109      9.57963     11.36610        -0.003239      0.003940     -0.010409
      9.10253      6.52754     13.91808         0.006684     -0.001777      0.007496
      7.16697     14.45106      4.20837        -0.008737      0.042233      0.044278
      7.27037     12.59600      2.06370        -0.003306      0.026105     -0.004995
      9.92508     12.39792      1.88177        -0.000277     -0.035801      0.019369
     10.19780     14.24318      4.61567         0.016217     -0.012755     -0.013237
      5.69291     11.25382      4.38183         0.011524     -0.030747     -0.003013
      8.44132     15.59198      2.05060         0.001214      0.028687      0.007258
      5.81568     14.93804      1.59568        -0.006157      0.001416      0.002238
      8.75093     11.89739      4.15378         0.002791     -0.014300     -0.016106
      7.33858     14.44980      9.09340         0.012595      0.033057      0.019908
      7.44668     12.59464      6.94568        -0.015414      0.039304     -0.005252
     10.10062     12.39475      6.76466         0.017075     -0.025984      0.029842
     10.37077     14.24365      9.50179        -0.002376     -0.024361     -0.017680
      5.86644     11.25423      9.26511         0.009221     -0.045931      0.006121
      8.61580     15.59121      6.93613         0.003037     -0.000253     -0.004669
      5.98912     14.93783      6.48094         0.021491     -0.010219     -0.012851
      8.92537     11.89745      9.03632        -0.005169     -0.012892      0.002073
      7.51214     14.45150     13.97490         0.030586      0.027236      0.047274
      7.62072     12.59642     11.82760        -0.003040      0.021665     -0.003722
     10.27538     12.39452     11.64860        -0.002489     -0.036982      0.039597
     10.54580     14.24509     14.38235        -0.020662     -0.036271     -0.023704
      6.03895     11.25490     14.14985         0.011853     -0.038941      0.002275
      8.79039     15.59166     11.81907        -0.000551      0.036426      0.008499
      6.16365     14.93960     11.36490        -0.006181      0.004678     -0.017321
      9.09703     11.89857     13.92054         0.014630     -0.004678     -0.008434
     11.51378      4.35527      5.11005         0.017287     -0.031476     -0.009362
      2.88790      1.01750      2.33237         0.008301      0.017158     -0.005924
     11.68621      4.35478      9.99403         0.018691     -0.036339     -0.012959
      3.06208      1.01686      7.21438         0.002545      0.020827      0.005063
     11.86184      4.35599     14.87708         0.012144     -0.025886     -0.018029
      3.23634      1.01813     12.09896         0.011351      0.016369     -0.002724
     11.51632      9.72141      5.10793         0.001360     -0.014613     -0.014062
      2.89593      6.38543      2.33331         0.001223      0.004368     -0.016592
     11.69002      9.72142      9.99226         0.001016     -0.007802     -0.017085
      3.06849      6.38468      7.21722        -0.000633      0.005846     -0.014665
     11.86250      9.72205     14.87607         0.000391     -0.006488     -0.014972
      3.24336      6.38531     12.09973         0.004159      0.014736     -0.012030
     11.50910     15.08880      5.10741         0.009230     -0.015965     -0.003023
      2.89224     11.75197      2.33494         0.017524      0.037531     -0.015707
     11.68200     15.08942      9.99160         0.005482     -0.016518     -0.006389
      3.06775     11.75083      7.21809         0.010838      0.025408     -0.017265
     11.85610     15.09003     14.87361         0.002665     -0.018633      0.003700
      3.24095     11.75158     12.10167         0.017246      0.029849     -0.009565
      5.82481      4.35522      4.88768         0.017871     -0.029974     -0.010174
      8.57684      1.01744      2.55480         0.005903      0.018413     -0.003096
      5.99724      4.35479      9.77161         0.018561     -0.036144     -0.013517
      8.75103      1.01687      7.43682         0.003219      0.019467      0.005333
      6.17290      4.35601     14.65463         0.011186     -0.027095     -0.018987
      8.92530      1.01815     12.32142         0.010203      0.016049     -0.003945
      5.82736      9.72140      4.88542         0.000943     -0.016917     -0.009602
      8.58484      6.38542      2.55572         0.001869      0.004509     -0.015815
      6.00104      9.72147      9.76979         0.001972     -0.009624     -0.016414
      8.75748      6.38463      7.43964        -0.001119      0.007445     -0.014292
      6.17347      9.72204     14.65363         0.001746     -0.005787     -0.016078
      8.93235      6.38534     12.32219         0.003792      0.013169     -0.013266
      5.82009     15.08881      4.88496         0.011848     -0.016130     -0.001466
      8.58119     11.75188      2.55730         0.020934      0.037970     -0.011812
      5.99300     15.08940      9.76916         0.006743     -0.015471     -0.006333
      8.75672     11.75076      7.44054         0.012044      0.027295     -0.018330
      6.16722     15.08997     14.65132         0.002897     -0.016600      0.000146
      8.92992     11.75156     12.32410         0.017104      0.031205     -0.009126
 -----------------------------------------------------------------------------------
    total drift:                               -0.254692      0.004483     -4.645800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.11081030 eV

  energy  without entropy=    -2068.11081030  energy(sigma->0) =    -2068.11081030

 d Force = 0.8316951E-02[ 0.369E-02, 0.129E-01]  d Energy = 0.1069428E-01-0.238E-02
 d Force =-0.8286367E+01[-0.827E+01,-0.830E+01]  d Ewald  = 0.3831641E+01-0.121E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8732: real time      2.8744


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.010694  1 .order   -0.011385   -0.016949   -0.005821
  (g-gl).g = 0.264E-01      g.g   = 0.246E-01  gl.gl    = 0.381E-01
 g(Force)  = 0.226E-01   g(Stress)= 0.198E-02 ortho     =-0.147E-02
 gamma     =   0.69289
 trial     =   0.72023
 opt step  =   1.09701  (harmonic =   1.09701) maximal distance =0.00770409
 next E    = -2068.113024   (d E  =  -0.01291)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0536: real time      0.1281
    FEWALD:  cpu time      0.0117: real time      0.0119
    GENKIN:  cpu time      0.0045: real time      0.0049

 real space projection operators:
  total allocation   :      23627.78 KBytes
  max/ min on nodes  :       5907.16       5906.77

    ORTHCH:  cpu time      0.8857: real time      0.8857
     LOOP+:  cpu time    119.1183: real time    119.3879


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1136: real time      1.1140
    SETDIJ:  cpu time      1.7603: real time      1.7610
     EDDAV:  cpu time     13.0127: real time     13.0219
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3662: real time      0.3665
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.2551: real time     16.2656

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.3975435E-02  (-0.2084836E+00)
 number of electron    1296.0000126 magnetization     144.0000029
 augmentation part      230.3759585 magnetization     101.0118867

 Broyden mixing:
  rms(total) = 0.62299E-01    rms(broyden)= 0.62182E-01
  rms(prec ) = 0.64317E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29113.08366599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.51458536
  PAW double counting   =    190012.76787959  -190887.71291282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7936.79177839
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10690550 eV

  energy without entropy =    -2068.10690550  energy(sigma->0) =    -2068.10690550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1229: real time      1.1375
    SETDIJ:  cpu time      1.7655: real time      1.7663
    EDDIAG:  cpu time      2.3910: real time      2.3928
  RMM-DIIS:  cpu time      8.5192: real time      8.5266
    ORTHCH:  cpu time      0.7450: real time      0.7451
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3604: real time      0.3611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9061: real time     14.9314

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.4814936E-02  (-0.4098849E-02)
 number of electron    1296.0000126 magnetization     144.0000029
 augmentation part      230.4533510 magnetization     100.9882543

 Broyden mixing:
  rms(total) = 0.52189E-01    rms(broyden)= 0.52167E-01
  rms(prec ) = 0.53794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5080
  0.5080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29110.21351315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41387845
  PAW double counting   =    190093.14033570  -190967.81406166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7939.83734652
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11172043 eV

  energy without entropy =    -2068.11172043  energy(sigma->0) =    -2068.11172043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1410: real time      1.1572
    SETDIJ:  cpu time      1.7537: real time      1.7546
    EDDIAG:  cpu time      2.4199: real time      2.4213
  RMM-DIIS:  cpu time      8.7558: real time      8.7644
    ORTHCH:  cpu time      0.6969: real time      0.6979
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3567: real time      0.3568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1264: real time     15.1545

 eigenvalue-minimisations  :  3786
 total energy-change (2. order) :-0.1177287E-02  (-0.9413377E-03)
 number of electron    1296.0000126 magnetization     144.0000028
 augmentation part      230.3919194 magnetization     101.0044329

 Broyden mixing:
  rms(total) = 0.42113E-01    rms(broyden)= 0.42094E-01
  rms(prec ) = 0.43182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5339
  0.7296  0.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29109.89313859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.25156487
  PAW double counting   =    190111.90057238  -190986.85392676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7939.71695636
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11289772 eV

  energy without entropy =    -2068.11289772  energy(sigma->0) =    -2068.11289772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1266: real time      1.1394
    SETDIJ:  cpu time      1.7581: real time      1.7590
    EDDIAG:  cpu time      2.4760: real time      2.4778
  RMM-DIIS:  cpu time      8.5103: real time      8.5183
    ORTHCH:  cpu time      0.7207: real time      0.7208
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3606: real time      0.3612
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.9549: real time     14.9791

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) : 0.4193354E-03  (-0.1668200E-03)
 number of electron    1296.0000126 magnetization     144.0000028
 augmentation part      230.4216769 magnetization     100.9988967

 Broyden mixing:
  rms(total) = 0.18122E-01    rms(broyden)= 0.18089E-01
  rms(prec ) = 0.18699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  1.1414  0.6561  0.3241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29109.37913487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.31626287
  PAW double counting   =    190121.81460210  -190996.69847199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.36472324
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11247839 eV

  energy without entropy =    -2068.11247839  energy(sigma->0) =    -2068.11247839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1418: real time      1.1565
    SETDIJ:  cpu time      1.7629: real time      1.7637
    EDDIAG:  cpu time      2.4958: real time      2.4977
  RMM-DIIS:  cpu time      7.8791: real time      7.8866
    ORTHCH:  cpu time      0.7197: real time      0.7201
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3641: real time      0.3642
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.3656: real time     14.3910

 eigenvalue-minimisations  :  3214
 total energy-change (2. order) : 0.2616193E-03  (-0.5543567E-04)
 number of electron    1296.0000126 magnetization     144.0000028
 augmentation part      230.4238556 magnetization     100.9994873

 Broyden mixing:
  rms(total) = 0.12264E-01    rms(broyden)= 0.12218E-01
  rms(prec ) = 0.12485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8289
  1.5817  0.8312  0.5858  0.3170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29109.19639861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.28800533
  PAW double counting   =    190127.73724662  -191002.62106437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.51899249
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11221677 eV

  energy without entropy =    -2068.11221677  energy(sigma->0) =    -2068.11221677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1204: real time      1.1365
    SETDIJ:  cpu time      1.7546: real time      1.7554
    EDDIAG:  cpu time      2.4240: real time      2.4260
  RMM-DIIS:  cpu time      6.5007: real time      6.5066
    ORTHCH:  cpu time      0.7385: real time      0.7392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3694: real time      0.3695
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     12.9102: real time     12.9358

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1453998E-03  (-0.2242080E-04)
 number of electron    1296.0000126 magnetization     144.0000028
 augmentation part      230.4164846 magnetization     101.0026185

 Broyden mixing:
  rms(total) = 0.10367E-01    rms(broyden)= 0.10313E-01
  rms(prec ) = 0.10444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8764
  2.0402  1.0336  0.6070  0.3129  0.3884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29109.30067000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.28706508
  PAW double counting   =    190128.08413476  -191003.03118683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.35040114
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11207137 eV

  energy without entropy =    -2068.11207137  energy(sigma->0) =    -2068.11207137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1380
    SETDIJ:  cpu time      1.7607: real time      1.7616
    EDDIAG:  cpu time      2.4785: real time      2.4810
  RMM-DIIS:  cpu time      6.1366: real time      6.1417
    ORTHCH:  cpu time      0.8688: real time      0.8696
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.3688: real time     12.3924

 eigenvalue-minimisations  :  2179
 total energy-change (2. order) : 0.4217903E-04  (-0.7440253E-05)
 number of electron    1296.0000126 magnetization     144.0000028
 augmentation part      230.4164846 magnetization     101.0026185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.27797836
  Ewald energy   TEWEN  =    -60086.38102618
  -Hartree energ DENC   =    -29109.32532103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.30381948
  PAW double counting   =    190126.63953109  -191001.56385305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.36519243
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11202919 eV

  energy without entropy =    -2068.11202919  energy(sigma->0) =    -2068.11202919


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7069       2 -54.7060       3 -54.7086       4 -54.7062       5 -54.7074
       6 -54.7079       7 -54.7118       8 -54.7117       9 -54.7139      10 -54.7116
      11 -54.7122      12 -54.7135      13 -54.7060      14 -54.7083      15 -54.7089
      16 -54.7076      17 -54.7060      18 -54.7087      19 -54.7068      20 -54.7056
      21 -54.7086      22 -54.7061      23 -54.7072      24 -54.7085      25 -54.7120
      26 -54.7116      27 -54.7133      28 -54.7115      29 -54.7120      30 -54.7134
      31 -54.7065      32 -54.7073      33 -54.7087      34 -54.7074      35 -54.7057
      36 -54.7087      37 -76.9895      38 -76.9582      39 -76.9907      40 -76.9545
      41 -77.2578      42 -77.2548      43 -76.8863      44 -76.8797      45 -76.9855
      46 -76.9604      47 -76.9956      48 -76.9513      49 -77.2565      50 -77.2600
      51 -76.8864      52 -76.8870      53 -76.9864      54 -76.9615      55 -76.9898
      56 -76.9570      57 -77.2641      58 -77.2593      59 -76.8890      60 -76.8801
      61 -76.9916      62 -76.9634      63 -76.9914      64 -76.9637      65 -77.2512
      66 -77.2494      67 -76.8900      68 -76.8869      69 -76.9922      70 -76.9670
      71 -76.9923      72 -76.9628      73 -77.2481      74 -77.2524      75 -76.8922
      76 -76.8894      77 -76.9917      78 -76.9641      79 -76.9911      80 -76.9666
      81 -77.2520      82 -77.2518      83 -76.8874      84 -76.8926      85 -76.9902
      86 -76.9518      87 -76.9853      88 -76.9629      89 -77.2583      90 -77.2556
      91 -76.8869      92 -76.8897      93 -76.9917      94 -76.9577      95 -76.9876
      96 -76.9598      97 -77.2558      98 -77.2640      99 -76.8806     100 -76.8868
     101 -76.9953     102 -76.9548     103 -76.9900     104 -76.9593     105 -77.2594
     106 -77.2577     107 -76.8800     108 -76.8875     109 -76.9895     110 -76.9578
     111 -76.9916     112 -76.9539     113 -77.2581     114 -77.2548     115 -76.8866
     116 -76.8795     117 -76.9854     118 -76.9603     119 -76.9954     120 -76.9514
     121 -77.2569     122 -77.2597     123 -76.8868     124 -76.8870     125 -76.9859
     126 -76.9611     127 -76.9899     128 -76.9571     129 -77.2635     130 -77.2592
     131 -76.8891     132 -76.8809     133 -76.9920     134 -76.9634     135 -76.9915
     136 -76.9638     137 -77.2515     138 -77.2492     139 -76.8907     140 -76.8868
     141 -76.9919     142 -76.9663     143 -76.9924     144 -76.9627     145 -77.2482
     146 -77.2520     147 -76.8921     148 -76.8898     149 -76.9915     150 -76.9637
     151 -76.9909     152 -76.9663     153 -77.2521     154 -77.2512     155 -76.8876
     156 -76.8930     157 -76.9903     158 -76.9522     159 -76.9852     160 -76.9618
     161 -77.2589     162 -77.2562     163 -76.8874     164 -76.8887     165 -76.9916
     166 -76.9575     167 -76.9865     168 -76.9590     169 -77.2555     170 -77.2635
     171 -76.8810     172 -76.8864     173 -76.9948     174 -76.9539     175 -76.9903
     176 -76.9594     177 -77.2596     178 -77.2579     179 -76.8801     180 -76.8878
     181 -89.9264     182 -89.9316     183 -89.9259     184 -89.9321     185 -89.9290
     186 -89.9362     187 -89.9380     188 -89.9378     189 -89.9372     190 -89.9352
     191 -89.9351     192 -89.9382     193 -89.9366     194 -89.9267     195 -89.9328
     196 -89.9301     197 -89.9317     198 -89.9270     199 -89.9268     200 -89.9320
     201 -89.9259     202 -89.9317     203 -89.9290     204 -89.9364     205 -89.9382
     206 -89.9377     207 -89.9371     208 -89.9349     209 -89.9352     210 -89.9378
     211 -89.9373     212 -89.9262     213 -89.9331     214 -89.9299     215 -89.9314
     216 -89.9266



 E-fermi :   1.2085     XC(G=0): -10.3061     alpha+bet : -9.3249

 Fermi energy:         1.2085490978

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7044      1.00000
      2     -19.5505      1.00000
      3     -19.5492      1.00000
      4     -19.5355      1.00000
      5     -19.5322      1.00000
      6     -19.4592      1.00000
      7     -19.4592      1.00000
      8     -19.4091      1.00000
      9     -19.4058      1.00000
     10     -19.4039      1.00000
     11     -19.4039      1.00000
     12     -19.4037      1.00000
     13     -19.4036      1.00000
     14     -19.3837      1.00000
     15     -19.3836      1.00000
     16     -19.3810      1.00000
     17     -19.3808      1.00000
     18     -19.3425      1.00000
     19     -19.3423      1.00000
     20     -19.3166      1.00000
     21     -19.3163      1.00000
     22     -19.3142      1.00000
     23     -19.3140      1.00000
     24     -19.2787      1.00000
     25     -19.2785      1.00000
     26     -19.2778      1.00000
     27     -19.2777      1.00000
     28     -19.2587      1.00000
     29     -19.2566      1.00000
     30     -19.2548      1.00000
     31     -19.2547      1.00000
     32     -19.2403      1.00000
     33     -19.2374      1.00000
     34     -19.2353      1.00000
     35     -19.2352      1.00000
     36     -19.1911      1.00000
     37     -18.3697      1.00000
     38     -18.3693      1.00000
     39     -18.3648      1.00000
     40     -18.3645      1.00000
     41     -18.3621      1.00000
     42     -18.3607      1.00000
     43     -18.3007      1.00000
     44     -18.2908      1.00000
     45     -18.2905      1.00000
     46     -18.2901      1.00000
     47     -18.2900      1.00000
     48     -18.2880      1.00000
     49     -18.2876      1.00000
     50     -18.2872      1.00000
     51     -18.2867      1.00000
     52     -18.2684      1.00000
     53     -18.2681      1.00000
     54     -18.2676      1.00000
     55     -18.2674      1.00000
     56     -18.2521      1.00000
     57     -18.2495      1.00000
     58     -18.2234      1.00000
     59     -18.2232      1.00000
     60     -18.2154      1.00000
     61     -18.2134      1.00000
     62     -18.2130      1.00000
     63     -18.2115      1.00000
     64     -18.1735      1.00000
     65     -18.1732      1.00000
     66     -18.1569      1.00000
     67     -18.1569      1.00000
     68     -18.1140      1.00000
     69     -18.1120      1.00000
     70     -18.0910      1.00000
     71     -18.0884      1.00000
     72     -18.0833      1.00000
     73     -18.0832      1.00000
     74     -18.0579      1.00000
     75     -18.0578      1.00000
     76     -18.0562      1.00000
     77     -18.0561      1.00000
     78     -18.0508      1.00000
     79     -18.0277      1.00000
     80     -18.0217      1.00000
     81     -18.0208      1.00000
     82     -18.0195      1.00000
     83     -18.0156      1.00000
     84     -18.0094      1.00000
     85     -18.0093      1.00000
     86     -18.0054      1.00000
     87     -18.0034      1.00000
     88     -18.0016      1.00000
     89     -17.9989      1.00000
     90     -17.9937      1.00000
     91     -17.9935      1.00000
     92     -17.9918      1.00000
     93     -17.9914      1.00000
     94     -17.9889      1.00000
     95     -17.9887      1.00000
     96     -17.9820      1.00000
     97     -17.9803      1.00000
     98     -17.9797      1.00000
     99     -17.9792      1.00000
    100     -17.9761      1.00000
    101     -17.9761      1.00000
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    895      12.2778      0.00000
    896      12.3008      0.00000
 Fermi energy:         1.2085490978

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4692      1.00000
      2     -19.3111      1.00000
      3     -19.3098      1.00000
      4     -19.2982      1.00000
      5     -19.2949      1.00000
      6     -19.2179      1.00000
      7     -19.2178      1.00000
      8     -19.1671      1.00000
      9     -19.1649      1.00000
     10     -19.1646      1.00000
     11     -19.1638      1.00000
     12     -19.1619      1.00000
     13     -19.1617      1.00000
     14     -19.1354      1.00000
     15     -19.1353      1.00000
     16     -19.1334      1.00000
     17     -19.1331      1.00000
     18     -19.1019      1.00000
     19     -19.1017      1.00000
     20     -19.0712      1.00000
     21     -19.0709      1.00000
     22     -19.0688      1.00000
     23     -19.0686      1.00000
     24     -19.0310      1.00000
     25     -19.0308      1.00000
     26     -19.0303      1.00000
     27     -19.0300      1.00000
     28     -19.0135      1.00000
     29     -19.0100      1.00000
     30     -18.9930      1.00000
     31     -18.9919      1.00000
     32     -18.9855      1.00000
     33     -18.9827      1.00000
     34     -18.9805      1.00000
     35     -18.9804      1.00000
     36     -18.9378      1.00000
     37     -18.1970      1.00000
     38     -18.1958      1.00000
     39     -18.1635      1.00000
     40     -18.1625      1.00000
     41     -18.1599      1.00000
     42     -18.1593      1.00000
     43     -18.0801      1.00000
     44     -18.0799      1.00000
     45     -18.0782      1.00000
     46     -18.0779      1.00000
     47     -18.0753      1.00000
     48     -18.0648      1.00000
     49     -18.0648      1.00000
     50     -18.0635      1.00000
     51     -18.0632      1.00000
     52     -18.0542      1.00000
     53     -18.0539      1.00000
     54     -18.0537      1.00000
     55     -18.0535      1.00000
     56     -18.0066      1.00000
     57     -18.0035      1.00000
     58     -17.9813      1.00000
     59     -17.9811      1.00000
     60     -17.9787      1.00000
     61     -17.9782      1.00000
     62     -17.9660      1.00000
     63     -17.9657      1.00000
     64     -17.9337      1.00000
     65     -17.9337      1.00000
     66     -17.9132      1.00000
     67     -17.9129      1.00000
     68     -17.8789      1.00000
     69     -17.8786      1.00000
     70     -17.8764      1.00000
     71     -17.8732      1.00000
     72     -17.8518      1.00000
     73     -17.8132      1.00000
     74     -17.8130      1.00000
     75     -17.7576      1.00000
     76     -17.7575      1.00000
     77     -17.7559      1.00000
     78     -17.7558      1.00000
     79     -17.7498      1.00000
     80     -17.7440      1.00000
     81     -17.7433      1.00000
     82     -17.7416      1.00000
     83     -17.7402      1.00000
     84     -17.7334      1.00000
     85     -17.7333      1.00000
     86     -17.7178      1.00000
     87     -17.7167      1.00000
     88     -17.7166      1.00000
     89     -17.7156      1.00000
     90     -17.7146      1.00000
     91     -17.7124      1.00000
     92     -17.6946      1.00000
     93     -17.6943      1.00000
     94     -17.6922      1.00000
     95     -17.6921      1.00000
     96     -17.6722      1.00000
     97     -17.6721      1.00000
     98     -17.6674      1.00000
     99     -17.6672      1.00000
    100     -17.6580      1.00000
    101     -17.6575      1.00000
    102     -17.6563      1.00000
    103     -17.6550      1.00000
    104     -17.6519      1.00000
    105     -17.6496      1.00000
    106     -17.6444      1.00000
    107     -17.6433      1.00000
    108     -17.6380      1.00000
    109     -17.6333      1.00000
    110     -17.6333      1.00000
    111     -17.6323      1.00000
    112     -17.6320      1.00000
    113     -17.6222      1.00000
    114     -17.6221      1.00000
    115     -17.6210      1.00000
    116     -17.6190      1.00000
    117     -17.6051      1.00000
    118     -17.6032      1.00000
    119     -17.5961      1.00000
    120     -17.5960      1.00000
    121     -17.5942      1.00000
    122     -17.5932      1.00000
    123     -17.5929      1.00000
    124     -17.5929      1.00000
    125     -17.5904      1.00000
    126     -17.5885      1.00000
    127     -17.5884      1.00000
    128     -17.5880      1.00000
    129     -17.5879      1.00000
    130     -17.5868      1.00000
    131     -17.5845      1.00000
    132     -17.5810      1.00000
    133     -17.5764      1.00000
    134     -17.5737      1.00000
    135     -17.5735      1.00000
    136     -17.5510      1.00000
    137     -17.5509      1.00000
    138     -17.5471      1.00000
    139     -17.5469      1.00000
    140     -17.5406      1.00000
    141     -17.5404      1.00000
    142     -17.5262      1.00000
    143     -17.5249      1.00000
    144     -17.4897      1.00000
    145      -6.3427      1.00000
    146      -6.3392      1.00000
    147      -6.2996      1.00000
    148      -6.2364      1.00000
    149      -6.2336      1.00000
    150      -6.2123      1.00000
    151      -6.2120      1.00000
    152      -6.1826      1.00000
    153      -6.1824      1.00000
    154      -6.1520      1.00000
    155      -6.1481      1.00000
    156      -6.1476      1.00000
    157      -6.1459      1.00000
    158      -6.1425      1.00000
    159      -6.1158      1.00000
    160      -6.1157      1.00000
    161      -6.1017      1.00000
    162      -6.0989      1.00000
    163      -6.0897      1.00000
    164      -6.0866      1.00000
    165      -6.0846      1.00000
    166      -6.0827      1.00000
    167      -6.0450      1.00000
    168      -6.0449      1.00000
    169      -6.0427      1.00000
    170      -6.0423      1.00000
    171      -6.0173      1.00000
    172      -6.0137      1.00000
    173      -6.0135      1.00000
    174      -6.0117      1.00000
    175      -6.0108      1.00000
    176      -6.0107      1.00000
    177      -5.9534      1.00000
    178      -5.9532      1.00000
    179      -5.9491      1.00000
    180      -5.9488      1.00000
    181      -4.8748      1.00000
    182      -4.8164      1.00000
    183      -4.8129      1.00000
    184      -4.7207      1.00000
    185      -4.7207      1.00000
    186      -4.7040      1.00000
    187      -4.7024      1.00000
    188      -4.7008      1.00000
    189      -4.6999      1.00000
    190      -4.6911      1.00000
    191      -4.6911      1.00000
    192      -4.6906      1.00000
    193      -4.6903      1.00000
    194      -4.6782      1.00000
    195      -4.6779      1.00000
    196      -4.6745      1.00000
    197      -4.6743      1.00000
    198      -4.6385      1.00000
    199      -4.6355      1.00000
    200      -4.6167      1.00000
    201      -4.6164      1.00000
    202      -4.6032      1.00000
    203      -4.5997      1.00000
    204      -4.5606      1.00000
    205      -4.5605      1.00000
    206      -4.5584      1.00000
    207      -4.5581      1.00000
    208      -4.5580      1.00000
    209      -4.5578      1.00000
    210      -4.5567      1.00000
    211      -4.5566      1.00000
    212      -4.5327      1.00000
    213      -4.5293      1.00000
    214      -4.5291      1.00000
    215      -4.4949      1.00000
    216      -4.4924      1.00000
    217      -4.4212      1.00000
    218      -4.4210      1.00000
    219      -4.4183      1.00000
    220      -4.4180      1.00000
    221      -4.4166      1.00000
    222      -4.4147      1.00000
    223      -4.4021      1.00000
    224      -4.4007      1.00000
    225      -4.4003      1.00000
    226      -4.3999      1.00000
    227      -4.3070      1.00000
    228      -4.3067      1.00000
    229      -4.3065      1.00000
    230      -4.3049      1.00000
    231      -4.3046      1.00000
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    233      -4.3040      1.00000
    234      -4.3034      1.00000
    235      -4.2981      1.00000
    236      -4.2980      1.00000
    237      -4.2950      1.00000
    238      -4.2948      1.00000
    239      -4.2926      1.00000
    240      -4.2924      1.00000
    241      -4.2872      1.00000
    242      -4.2870      1.00000
    243      -4.2653      1.00000
    244      -4.2628      1.00000
    245      -4.2256      1.00000
    246      -4.2228      1.00000
    247      -4.2211      1.00000
    248      -4.2182      1.00000
    249      -4.1421      1.00000
    250      -4.1420      1.00000
    251      -4.1010      1.00000
    252      -4.0994      1.00000
    253      -4.0798      1.00000
    254      -4.0502      1.00000
    255      -4.0501      1.00000
    256      -4.0483      1.00000
    257      -4.0481      1.00000
    258      -4.0435      1.00000
    259      -4.0434      1.00000
    260      -4.0392      1.00000
    261      -4.0386      1.00000
    262      -4.0370      1.00000
    263      -4.0363      1.00000
    264      -4.0264      1.00000
    265      -4.0209      1.00000
    266      -4.0204      1.00000
    267      -4.0181      1.00000
    268      -3.9934      1.00000
    269      -3.9932      1.00000
    270      -3.9908      1.00000
    271      -3.9907      1.00000
    272      -3.9716      1.00000
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    274      -3.9686      1.00000
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    276      -3.9325      1.00000
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    278      -3.8863      1.00000
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    280      -3.8844      1.00000
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    289      -3.2266      1.00000
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    300      -3.0726      1.00000
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    733       3.7760      0.00000
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    738       3.7953      0.00000
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    896      12.6123      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.675  -0.063  -0.101  -0.048  -0.149 -11.066  -0.060  -0.098
 -0.063 -10.953   0.037  -0.124  -0.023  -0.060 -11.335   0.035
 -0.101   0.037 -10.496   0.038   0.137  -0.098   0.035 -10.893
 -0.048  -0.124   0.038 -10.706   0.049  -0.047  -0.121   0.037
 -0.149  -0.023   0.137   0.049 -10.649  -0.144  -0.023   0.133
-11.066  -0.060  -0.098  -0.047  -0.144 -11.419  -0.058  -0.094
 -0.060 -11.335   0.035  -0.121  -0.023  -0.058 -11.679   0.034
 -0.098   0.035 -10.893   0.037   0.133  -0.094   0.034 -11.251
 -0.047  -0.121   0.037 -11.095   0.048  -0.045  -0.117   0.036
 -0.144  -0.023   0.133   0.048 -11.040  -0.139  -0.022   0.128
 -0.001  -0.000   0.004   0.007   0.005  -0.002  -0.000   0.003
 -0.002  -0.000   0.008   0.015   0.009  -0.004  -0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.027  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.034   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.047   0.030  -0.029   0.008
  0.011   0.010   0.062  -0.010  -0.006   0.010   0.010   0.062
  0.044   0.011  -0.015  -0.040  -0.014   0.044   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.689   0.029   0.225   0.104   0.093  -8.186   0.028   0.218
  0.029  -7.542  -0.034   0.004   0.024   0.028  -8.043  -0.033
  0.225  -0.034  -7.880  -0.004  -0.234   0.218  -0.033  -8.372
  0.104   0.004  -0.004  -7.584  -0.120   0.101   0.004  -0.003
  0.093   0.024  -0.234  -0.120  -7.694   0.090   0.024  -0.226
 -8.186   0.028   0.218   0.101   0.090  -8.640   0.028   0.210
  0.028  -8.043  -0.033   0.004   0.024   0.028  -8.502  -0.032
  0.218  -0.033  -8.372  -0.003  -0.226   0.210  -0.032  -8.821
  0.101   0.004  -0.003  -8.084  -0.116   0.098   0.004  -0.003
  0.090   0.024  -0.226  -0.116  -8.191   0.087   0.024  -0.219
  0.058  -0.015   0.005   0.023  -0.061   0.058  -0.015   0.005
  0.113  -0.030   0.009   0.045  -0.121   0.113  -0.030   0.009
 -0.008   0.027  -0.006  -0.008  -0.035  -0.006   0.025  -0.006
 -0.008  -0.011  -0.042   0.033   0.002  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.015   0.036  -0.010  -0.010  -0.047  -0.013   0.033  -0.009
 -0.010  -0.013  -0.054   0.041   0.003  -0.009  -0.012  -0.049
 -0.044  -0.010   0.011   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.957  -0.244   2.075  -1.634   1.817  -9.313   0.304  -1.320   1.937  -1.211  -0.699   0.115  -0.695  -0.184  -0.987   0.106
 -0.244  10.808   0.327   0.025  -1.950   0.302  -8.504  -0.391   0.047   2.024   0.188  -0.037   0.776  -0.294  -0.034  -0.114
  2.075   0.327   9.145  -2.096  -2.438  -1.317  -0.392  -8.218   1.801   1.616   0.086  -0.065   0.002  -1.300  -0.113   0.012
 -1.634   0.025  -2.096  10.155   0.557   1.939   0.045   1.799  -8.050  -0.826  -0.462   0.043   0.034   0.524   0.745  -0.007
  1.817  -1.950  -2.438   0.557   9.997  -1.211   2.022   1.621  -0.823  -8.444   0.690  -0.074  -1.051   0.226   0.241   0.166
 -9.313   0.302  -1.317   1.939  -1.211   8.934  -0.370   0.644  -2.245   0.702   0.748  -0.142   0.708   0.168   1.090  -0.105
  0.304  -8.504  -0.392   0.045   2.022  -0.370   7.520   0.465  -0.122  -2.115  -0.194   0.044  -0.811   0.315   0.046   0.127
 -1.320  -0.391  -8.218   1.799   1.621   0.644   0.465   8.473  -1.589  -0.876  -0.100   0.062   0.028   1.423   0.020  -0.014
  1.937   0.047   1.801  -8.050  -0.823  -2.245  -0.122  -1.589   7.240   1.103   0.503  -0.068  -0.021  -0.557  -0.804   0.003
 -1.211   2.024   1.616  -0.826  -8.444   0.702  -2.115  -0.876   1.103   8.132  -0.789   0.109   1.117  -0.198  -0.330  -0.185
 -0.699   0.188   0.086  -0.462   0.690   0.748  -0.194  -0.100   0.503  -0.789   3.301  -0.617   0.080   0.042  -0.070  -0.017
  0.115  -0.037  -0.065   0.043  -0.074  -0.142   0.044   0.062  -0.068   0.109  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.695   0.776   0.002   0.034  -1.051   0.708  -0.811   0.028  -0.021   1.117   0.080  -0.018   0.623  -0.024   0.075  -0.103
 -0.184  -0.294  -1.300   0.524   0.226   0.168   0.315   1.423  -0.557  -0.198   0.042  -0.004  -0.024   0.511   0.062   0.004
 -0.987  -0.034  -0.113   0.745   0.241   1.090   0.046   0.020  -0.804  -0.330  -0.070   0.012   0.075   0.062   0.440  -0.012
  0.106  -0.114   0.012  -0.007   0.166  -0.105   0.127  -0.014   0.003  -0.185  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.042   0.210  -0.056  -0.017  -0.007  -0.050  -0.245   0.072   0.017  -0.007   0.001   0.004  -0.087  -0.010  -0.001
  0.163  -0.006  -0.022  -0.119  -0.044  -0.192   0.002   0.025   0.137   0.065   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.655   0.007   2.740  -0.297   2.477  -5.073   0.021  -2.111   0.325  -1.970   0.011  -0.038  -0.315  -0.186  -0.198   0.036
  0.007   9.209   0.043   0.170  -0.909   0.018  -6.237  -0.057  -0.120   0.782  -0.003   0.003   0.275  -0.106  -0.061  -0.014
  2.740   0.043   5.147  -1.943  -3.002  -2.116  -0.064  -3.143   1.606   2.304  -0.077  -0.025   0.025  -0.333  -0.214   0.006
 -0.297   0.170  -1.943   8.266  -0.081   0.329  -0.122   1.600  -5.497  -0.026  -0.079  -0.037   0.014   0.277   0.209  -0.007
  2.477  -0.909  -3.002  -0.081   7.028  -1.976   0.777   2.308  -0.020  -4.567   0.053   0.066  -0.346   0.181  -0.042   0.023
 -5.073   0.018  -2.116   0.329  -1.976   3.228  -0.029   1.661  -0.279   1.560  -0.024   0.030   0.226   0.140   0.121  -0.025
  0.021  -6.237  -0.064  -0.122   0.777  -0.029   4.119   0.053   0.085  -0.632   0.006  -0.002  -0.194   0.073   0.042   0.011
 -2.111  -0.057  -3.143   1.600   2.308   1.661   0.053   1.719  -1.285  -1.812   0.059   0.016  -0.026   0.216   0.182  -0.005
  0.325  -0.120   1.606  -5.497  -0.020  -0.279   0.085  -1.285   3.566   0.034   0.041   0.027  -0.013  -0.200  -0.142   0.005
 -1.970   0.782   2.304  -0.026  -4.567   1.560  -0.632  -1.812   0.034   2.831  -0.012  -0.050   0.239  -0.140   0.049  -0.017
  0.011  -0.003  -0.077  -0.079   0.053  -0.024   0.006   0.059   0.041  -0.012  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.003  -0.025  -0.037   0.066   0.030  -0.002   0.016   0.027  -0.050   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.315   0.275   0.025   0.014  -0.346   0.226  -0.194  -0.026  -0.013   0.239  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.186  -0.106  -0.333   0.277   0.181   0.140   0.073   0.216  -0.200  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.198  -0.061  -0.214   0.209  -0.042   0.121   0.042   0.182  -0.142   0.049  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.010  -0.005  -0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.002  -0.007   0.021   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.020   7.317
    2        0.503   0.793   6.018   7.314
    3        0.503   0.793   6.019   7.315
    4        0.503   0.793   6.018   7.315
    5        0.503   0.794   6.020   7.317
    6        0.503   0.794   6.019   7.315
    7        0.502   0.792   6.017   7.311
    8        0.502   0.791   6.017   7.310
    9        0.502   0.792   6.018   7.313
   10        0.502   0.791   6.017   7.310
   11        0.502   0.791   6.017   7.310
   12        0.502   0.792   6.018   7.313
   13        0.503   0.793   6.018   7.314
   14        0.503   0.794   6.020   7.317
   15        0.503   0.793   6.018   7.314
   16        0.503   0.794   6.020   7.317
   17        0.503   0.793   6.018   7.313
   18        0.503   0.793   6.019   7.314
   19        0.503   0.794   6.020   7.317
   20        0.503   0.793   6.018   7.314
   21        0.503   0.793   6.019   7.315
   22        0.503   0.793   6.018   7.315
   23        0.503   0.794   6.020   7.317
   24        0.503   0.794   6.019   7.315
   25        0.502   0.791   6.017   7.310
   26        0.502   0.791   6.017   7.310
   27        0.502   0.792   6.018   7.313
   28        0.502   0.791   6.017   7.310
   29        0.502   0.791   6.017   7.310
   30        0.502   0.792   6.018   7.313
   31        0.503   0.793   6.018   7.314
   32        0.503   0.794   6.020   7.317
   33        0.503   0.793   6.018   7.315
   34        0.503   0.794   6.020   7.317
   35        0.503   0.793   6.018   7.313
   36        0.503   0.793   6.019   7.314
   37        1.599   3.544   0.000   5.142
   38        1.600   3.541   0.000   5.140
   39        1.599   3.544   0.000   5.143
   40        1.600   3.541   0.000   5.141
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.598   3.561   0.000   5.159
   44        1.598   3.561   0.000   5.158
   45        1.599   3.544   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.545   0.000   5.144
   48        1.600   3.541   0.000   5.141
   49        1.598   3.562   0.000   5.159
   50        1.598   3.561   0.000   5.159
   51        1.598   3.561   0.000   5.158
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.142
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.142
   56        1.600   3.541   0.000   5.141
   57        1.598   3.563   0.000   5.160
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.158
   60        1.598   3.561   0.000   5.158
   61        1.599   3.544   0.000   5.142
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.143
   64        1.600   3.540   0.000   5.140
   65        1.598   3.563   0.000   5.160
   66        1.598   3.563   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.158
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.540   0.000   5.140
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.540   0.000   5.140
   79        1.599   3.544   0.000   5.142
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.563   0.000   5.160
   83        1.598   3.561   0.000   5.158
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.142
   86        1.600   3.541   0.000   5.141
   87        1.599   3.543   0.000   5.142
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.541   0.000   5.141
   95        1.599   3.544   0.000   5.142
   96        1.600   3.541   0.000   5.140
   97        1.598   3.561   0.000   5.159
   98        1.598   3.563   0.000   5.160
   99        1.598   3.561   0.000   5.158
  100        1.598   3.561   0.000   5.159
  101        1.599   3.545   0.000   5.144
  102        1.600   3.541   0.000   5.141
  103        1.599   3.544   0.000   5.142
  104        1.600   3.541   0.000   5.141
  105        1.598   3.561   0.000   5.159
  106        1.598   3.561   0.000   5.159
  107        1.598   3.561   0.000   5.158
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.142
  110        1.600   3.541   0.000   5.140
  111        1.599   3.544   0.000   5.143
  112        1.600   3.541   0.000   5.141
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.598   3.561   0.000   5.159
  116        1.598   3.561   0.000   5.158
  117        1.599   3.544   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.545   0.000   5.144
  120        1.600   3.541   0.000   5.141
  121        1.598   3.562   0.000   5.159
  122        1.598   3.562   0.000   5.159
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.142
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.142
  128        1.600   3.541   0.000   5.141
  129        1.598   3.563   0.000   5.160
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.158
  132        1.598   3.561   0.000   5.158
  133        1.599   3.544   0.000   5.142
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.143
  136        1.600   3.540   0.000   5.140
  137        1.598   3.563   0.000   5.160
  138        1.598   3.563   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.158
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.540   0.000   5.140
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.540   0.000   5.140
  151        1.599   3.544   0.000   5.142
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.563   0.000   5.160
  155        1.598   3.561   0.000   5.158
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.142
  158        1.600   3.541   0.000   5.141
  159        1.599   3.543   0.000   5.142
  160        1.600   3.540   0.000   5.140
  161        1.598   3.562   0.000   5.159
  162        1.598   3.562   0.000   5.159
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.158
  165        1.599   3.544   0.000   5.143
  166        1.600   3.541   0.000   5.141
  167        1.599   3.544   0.000   5.142
  168        1.600   3.541   0.000   5.140
  169        1.598   3.561   0.000   5.159
  170        1.598   3.563   0.000   5.160
  171        1.598   3.561   0.000   5.158
  172        1.598   3.561   0.000   5.159
  173        1.599   3.545   0.000   5.143
  174        1.600   3.541   0.000   5.141
  175        1.599   3.544   0.000   5.142
  176        1.600   3.541   0.000   5.141
  177        1.598   3.561   0.000   5.159
  178        1.598   3.561   0.000   5.159
  179        1.598   3.561   0.000   5.158
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.019   0.000   1.678
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.679
  193        0.659   1.019   0.000   1.678
  194        0.659   1.021   0.000   1.680
  195        0.659   1.020   0.000   1.679
  196        0.659   1.021   0.000   1.680
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.020   0.000   1.679
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.019   0.000   1.678
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.020   0.000   1.679
  211        0.659   1.019   0.000   1.678
  212        0.659   1.021   0.000   1.680
  213        0.659   1.020   0.000   1.679
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        271.998 576.744 216.6581065.401



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.216   3.305
    2        0.020   0.069   3.219   3.309
    3        0.020   0.069   3.217   3.306
    4        0.020   0.069   3.218   3.307
    5        0.020   0.069   3.216   3.305
    6        0.020   0.069   3.218   3.308
    7        0.020   0.069   3.220   3.309
    8        0.020   0.069   3.220   3.310
    9        0.020   0.069   3.219   3.308
   10        0.020   0.069   3.220   3.310
   11        0.020   0.069   3.221   3.310
   12        0.020   0.069   3.219   3.308
   13        0.020   0.069   3.218   3.307
   14        0.020   0.069   3.216   3.305
   15        0.020   0.069   3.219   3.308
   16        0.020   0.069   3.216   3.305
   17        0.020   0.069   3.220   3.309
   18        0.020   0.069   3.217   3.307
   19        0.020   0.069   3.216   3.305
   20        0.020   0.069   3.219   3.309
   21        0.020   0.069   3.217   3.306
   22        0.020   0.069   3.218   3.307
   23        0.020   0.069   3.216   3.305
   24        0.020   0.069   3.219   3.308
   25        0.020   0.069   3.220   3.309
   26        0.020   0.069   3.220   3.310
   27        0.020   0.069   3.219   3.308
   28        0.020   0.069   3.220   3.310
   29        0.020   0.069   3.221   3.310
   30        0.020   0.069   3.219   3.308
   31        0.020   0.069   3.218   3.308
   32        0.020   0.069   3.216   3.305
   33        0.020   0.069   3.219   3.308
   34        0.020   0.069   3.215   3.305
   35        0.020   0.069   3.220   3.309
   36        0.020   0.069   3.217   3.307
   37        0.006   0.136   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.142
   40        0.006   0.116   0.000   0.122
   41        0.009   0.043   0.000   0.052
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.132   0.000   0.143
   45        0.006   0.136   0.000   0.143
   46        0.006   0.116   0.000   0.122
   47        0.006   0.136   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.052
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.136   0.000   0.143
   54        0.006   0.116   0.000   0.123
   55        0.006   0.136   0.000   0.142
   56        0.006   0.117   0.000   0.123
   57        0.009   0.044   0.000   0.053
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.137   0.000   0.143
   62        0.006   0.117   0.000   0.123
   63        0.006   0.137   0.000   0.143
   64        0.006   0.117   0.000   0.123
   65        0.009   0.044   0.000   0.053
   66        0.009   0.044   0.000   0.053
   67        0.012   0.132   0.000   0.143
   68        0.012   0.132   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.136   0.000   0.143
   72        0.006   0.117   0.000   0.123
   73        0.009   0.044   0.000   0.052
   74        0.009   0.044   0.000   0.053
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.143
   77        0.006   0.136   0.000   0.143
   78        0.006   0.117   0.000   0.123
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.044   0.000   0.053
   82        0.009   0.044   0.000   0.053
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.136   0.000   0.143
   88        0.006   0.116   0.000   0.122
   89        0.009   0.045   0.000   0.053
   90        0.009   0.044   0.000   0.052
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.117   0.000   0.123
   95        0.006   0.136   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.116   0.000   0.122
  103        0.006   0.136   0.000   0.143
  104        0.006   0.116   0.000   0.122
  105        0.009   0.044   0.000   0.053
  106        0.009   0.043   0.000   0.052
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.136   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.142
  112        0.006   0.116   0.000   0.122
  113        0.009   0.043   0.000   0.052
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.132   0.000   0.143
  117        0.006   0.136   0.000   0.143
  118        0.006   0.116   0.000   0.122
  119        0.006   0.136   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.052
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.136   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.142
  128        0.006   0.117   0.000   0.123
  129        0.009   0.044   0.000   0.053
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.137   0.000   0.143
  134        0.006   0.117   0.000   0.123
  135        0.006   0.137   0.000   0.143
  136        0.006   0.117   0.000   0.123
  137        0.009   0.044   0.000   0.053
  138        0.009   0.044   0.000   0.053
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.136   0.000   0.143
  144        0.006   0.117   0.000   0.123
  145        0.009   0.044   0.000   0.052
  146        0.009   0.044   0.000   0.053
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.143
  149        0.006   0.136   0.000   0.143
  150        0.006   0.117   0.000   0.123
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.044   0.000   0.053
  154        0.009   0.044   0.000   0.053
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.136   0.000   0.143
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.044   0.000   0.052
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.117   0.000   0.123
  167        0.006   0.136   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.044   0.000   0.052
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.116   0.000   0.122
  175        0.006   0.136   0.000   0.143
  176        0.006   0.116   0.000   0.122
  177        0.009   0.044   0.000   0.053
  178        0.009   0.043   0.000   0.052
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.288  18.781 115.856 136.925

    CHARGE:  cpu time      0.1180: real time      0.1180
    FORLOC:  cpu time      0.0230: real time      0.0230
    FORNL :  cpu time      1.0284: real time      1.0290
    STRESS:  cpu time      7.3632: real time      7.3678
    FORCOR:  cpu time      1.1218: real time      1.1224
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3262.27798  3262.27798  3262.27798
  Ewald  -23323.56610-17276.08683-19487.62594    -0.52271     0.05694  1283.89584
  Hartree  8145.58928 10875.86730 10088.05340    -0.28321     0.07106   611.38539
  E(xc)   -6626.71599 -6634.61276 -6631.16442     0.00084     0.00127     2.97541
  Local   -3840.36990-12484.25945 -9540.80904     0.79489    -0.13566 -1938.76418
  n-local -2854.69699 -2774.69735 -2808.61397    -0.00962    -0.00390     0.00994
  augment  2455.25367  2406.49297  2426.42802     0.00104     0.00071    -3.08845
  Kinetic 22783.60010 22627.99821 22691.65193     0.01675     0.01750    45.12668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.37205     2.98007     0.19795    -0.00203     0.00793     1.54064
  in kB       0.82001     1.78106     0.11831    -0.00121     0.00474     0.92077
  external pressure =        0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2680.77
      direct lattice vectors                 reciprocal lattice vectors
    11.371649549 -0.000014984  0.447616815     0.088062015  0.000000117 -0.003150861
    -0.000022915 16.110031961 -0.000039743     0.000000076  0.062073123  0.000000150
     0.524314230 -0.000036049 14.653825335    -0.002689949  0.000000165  0.068337813

  length of vectors
    11.380455803 16.110031961 14.663202323     0.088118366  0.062073123  0.068390734


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E+02 0.181E+02 0.192E+02   0.301E+02 -.176E+02 -.187E+02   0.214E+01 -.573E+00 -.510E+00   -.688E-04 0.211E-02 -.189E-03
   -.325E+02 -.166E+02 0.195E+02   0.305E+02 0.160E+02 -.190E+02   0.215E+01 0.548E+00 -.489E+00   0.226E-02 -.158E-02 -.584E-03
   -.321E+02 0.181E+02 0.191E+02   0.300E+02 -.176E+02 -.186E+02   0.215E+01 -.570E+00 -.511E+00   -.130E-02 0.356E-02 -.226E-02
   -.325E+02 -.165E+02 0.192E+02   0.305E+02 0.160E+02 -.187E+02   0.214E+01 0.551E+00 -.481E+00   0.139E-02 -.195E-02 -.152E-02
   -.323E+02 0.182E+02 0.189E+02   0.303E+02 -.177E+02 -.184E+02   0.215E+01 -.573E+00 -.508E+00   -.117E-02 0.238E-02 -.296E-02
   -.323E+02 -.166E+02 0.192E+02   0.303E+02 0.161E+02 -.187E+02   0.214E+01 0.555E+00 -.484E+00   0.169E-03 -.364E-02 -.116E-02
   -.323E+02 0.167E+02 0.196E+02   0.302E+02 -.161E+02 -.191E+02   0.215E+01 -.596E+00 -.529E+00   -.130E-03 0.348E-02 -.198E-02
   -.321E+02 -.167E+02 0.197E+02   0.300E+02 0.161E+02 -.192E+02   0.215E+01 0.597E+00 -.528E+00   0.468E-03 -.432E-02 -.678E-03
   -.320E+02 0.164E+02 0.197E+02   0.299E+02 -.159E+02 -.192E+02   0.215E+01 -.594E+00 -.528E+00   0.258E-04 0.114E-02 -.103E-03
   -.323E+02 -.167E+02 0.196E+02   0.303E+02 0.162E+02 -.191E+02   0.215E+01 0.596E+00 -.529E+00   0.200E-03 -.347E-02 -.202E-02
   -.321E+02 0.166E+02 0.197E+02   0.300E+02 -.161E+02 -.192E+02   0.215E+01 -.598E+00 -.529E+00   0.472E-03 0.393E-02 -.846E-03
   -.320E+02 -.166E+02 0.196E+02   0.299E+02 0.160E+02 -.191E+02   0.215E+01 0.594E+00 -.527E+00   -.136E-03 -.142E-02 -.470E-03
   -.325E+02 0.165E+02 0.192E+02   0.305E+02 -.160E+02 -.187E+02   0.214E+01 -.549E+00 -.480E+00   0.137E-02 0.234E-02 -.144E-02
   -.323E+02 -.181E+02 0.189E+02   0.303E+02 0.176E+02 -.184E+02   0.215E+01 0.573E+00 -.508E+00   -.131E-02 -.213E-02 -.270E-02
   -.323E+02 0.167E+02 0.192E+02   0.303E+02 -.161E+02 -.187E+02   0.214E+01 -.554E+00 -.484E+00   0.326E-03 0.356E-02 -.130E-02
   -.322E+02 -.181E+02 0.192E+02   0.302E+02 0.176E+02 -.188E+02   0.214E+01 0.574E+00 -.510E+00   -.126E-03 -.247E-02 -.454E-03
   -.325E+02 0.166E+02 0.194E+02   0.305E+02 -.161E+02 -.190E+02   0.215E+01 -.547E+00 -.488E+00   0.237E-02 0.169E-02 -.262E-03
   -.321E+02 -.181E+02 0.190E+02   0.301E+02 0.176E+02 -.185E+02   0.215E+01 0.570E+00 -.511E+00   -.121E-02 -.343E-02 -.240E-02
   -.322E+02 0.181E+02 0.192E+02   0.302E+02 -.176E+02 -.187E+02   0.214E+01 -.573E+00 -.510E+00   -.262E-03 0.233E-02 -.134E-03
   -.325E+02 -.166E+02 0.195E+02   0.305E+02 0.161E+02 -.190E+02   0.215E+01 0.548E+00 -.489E+00   0.232E-02 -.169E-02 -.430E-03
   -.321E+02 0.181E+02 0.191E+02   0.300E+02 -.176E+02 -.186E+02   0.215E+01 -.570E+00 -.511E+00   -.129E-02 0.363E-02 -.245E-02
   -.325E+02 -.165E+02 0.192E+02   0.305E+02 0.160E+02 -.188E+02   0.214E+01 0.551E+00 -.481E+00   0.123E-02 -.200E-02 -.144E-02
   -.323E+02 0.183E+02 0.189E+02   0.303E+02 -.178E+02 -.184E+02   0.215E+01 -.573E+00 -.509E+00   -.113E-02 0.240E-02 -.302E-02
   -.324E+02 -.166E+02 0.192E+02   0.303E+02 0.161E+02 -.187E+02   0.214E+01 0.554E+00 -.484E+00   0.834E-05 -.372E-02 -.123E-02
   -.323E+02 0.167E+02 0.196E+02   0.303E+02 -.161E+02 -.191E+02   0.215E+01 -.597E+00 -.529E+00   -.378E-03 0.370E-02 -.195E-02
   -.321E+02 -.167E+02 0.197E+02   0.300E+02 0.161E+02 -.192E+02   0.215E+01 0.597E+00 -.529E+00   0.245E-03 -.435E-02 -.442E-03
   -.320E+02 0.164E+02 0.197E+02   0.300E+02 -.159E+02 -.192E+02   0.215E+01 -.594E+00 -.528E+00   -.371E-03 0.120E-02 0.149E-03
   -.323E+02 -.167E+02 0.196E+02   0.303E+02 0.162E+02 -.191E+02   0.215E+01 0.596E+00 -.529E+00   -.178E-03 -.374E-02 -.201E-02
   -.321E+02 0.166E+02 0.196E+02   0.300E+02 -.161E+02 -.192E+02   0.215E+01 -.599E+00 -.528E+00   0.184E-04 0.417E-02 -.831E-03
   -.320E+02 -.166E+02 0.196E+02   0.299E+02 0.160E+02 -.191E+02   0.215E+01 0.594E+00 -.527E+00   -.393E-03 -.150E-02 -.293E-03
   -.325E+02 0.165E+02 0.192E+02   0.304E+02 -.160E+02 -.187E+02   0.214E+01 -.549E+00 -.480E+00   0.116E-02 0.212E-02 -.159E-02
   -.323E+02 -.182E+02 0.189E+02   0.303E+02 0.177E+02 -.184E+02   0.215E+01 0.573E+00 -.508E+00   -.120E-02 -.210E-02 -.287E-02
   -.324E+02 0.167E+02 0.192E+02   0.303E+02 -.161E+02 -.187E+02   0.214E+01 -.554E+00 -.483E+00   0.199E-04 0.364E-02 -.130E-02
   -.322E+02 -.181E+02 0.193E+02   0.302E+02 0.176E+02 -.188E+02   0.214E+01 0.574E+00 -.511E+00   -.163E-03 -.240E-02 -.172E-03
   -.325E+02 0.166E+02 0.194E+02   0.304E+02 -.161E+02 -.189E+02   0.215E+01 -.547E+00 -.488E+00   0.238E-02 0.178E-02 -.311E-03
   -.321E+02 -.181E+02 0.190E+02   0.301E+02 0.176E+02 -.185E+02   0.215E+01 0.569E+00 -.510E+00   -.154E-02 -.349E-02 -.233E-02
   -.796E+02 0.207E+02 -.993E+02   0.105E+03 -.320E+02 0.108E+03   -.255E+02 0.113E+02 -.897E+01   -.287E-02 0.139E-02 0.484E-02
   0.885E+02 0.101E+03 0.634E+02   -.115E+03 -.105E+03 -.786E+02   0.265E+02 0.461E+01 0.152E+02   -.867E-04 -.582E-02 0.162E-03
   -.798E+02 -.188E+02 -.990E+02   0.105E+03 0.299E+02 0.108E+03   -.256E+02 -.111E+02 -.898E+01   -.935E-03 -.160E-02 0.640E-02
   0.878E+02 -.986E+02 0.634E+02   -.114E+03 0.103E+03 -.787E+02   0.263E+02 -.460E+01 0.153E+02   0.151E-02 0.325E-03 0.120E-02
   -.100E+03 0.637E+01 0.598E+02   0.113E+03 0.965E+01 -.755E+02   -.126E+02 -.161E+02 0.156E+02   -.133E-02 0.179E-02 0.657E-03
   -.102E+03 -.492E+01 0.601E+02   0.114E+03 -.111E+02 -.758E+02   -.126E+02 0.161E+02 0.156E+02   0.193E-02 0.190E-02 -.353E-03
   0.115E+03 -.573E+02 -.371E+02   -.129E+03 0.608E+02 0.612E+02   0.135E+02 -.355E+01 -.241E+02   -.379E-02 0.184E-02 -.798E-03
   0.114E+03 0.587E+02 -.373E+02   -.128E+03 -.621E+02 0.613E+02   0.135E+02 0.338E+01 -.241E+02   0.603E-03 -.394E-03 0.117E-02
   -.793E+02 0.210E+02 -.990E+02   0.105E+03 -.324E+02 0.108E+03   -.255E+02 0.114E+02 -.895E+01   -.279E-02 0.171E-02 0.372E-02
   0.887E+02 0.101E+03 0.636E+02   -.115E+03 -.105E+03 -.789E+02   0.264E+02 0.458E+01 0.152E+02   0.650E-04 -.499E-02 -.870E-03
   -.801E+02 -.188E+02 -.991E+02   0.106E+03 0.299E+02 0.108E+03   -.256E+02 -.111E+02 -.899E+01   -.368E-03 -.390E-03 -.132E-02
   0.878E+02 -.986E+02 0.631E+02   -.114E+03 0.103E+03 -.784E+02   0.264E+02 -.464E+01 0.152E+02   0.152E-02 0.345E-02 -.431E-03
   -.101E+03 0.636E+01 0.601E+02   0.113E+03 0.966E+01 -.757E+02   -.125E+02 -.161E+02 0.157E+02   -.256E-03 0.249E-03 0.320E-03
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   -.101E+03 0.477E+01 0.600E+02   0.114E+03 0.113E+02 -.757E+02   -.126E+02 -.162E+02 0.156E+02   0.294E-02 -.209E-02 -.126E-02
   -.101E+03 -.622E+01 0.600E+02   0.113E+03 -.982E+01 -.757E+02   -.125E+02 0.161E+02 0.157E+02   -.372E-03 -.199E-03 0.411E-03
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   -.799E+02 0.188E+02 -.990E+02   0.105E+03 -.299E+02 0.108E+03   -.256E+02 0.111E+02 -.897E+01   -.617E-03 0.140E-02 0.595E-02
   0.878E+02 0.987E+02 0.633E+02   -.114E+03 -.103E+03 -.786E+02   0.263E+02 0.462E+01 0.153E+02   -.833E-04 -.580E-02 -.640E-03
   -.795E+02 -.209E+02 -.992E+02   0.105E+03 0.322E+02 0.108E+03   -.255E+02 -.113E+02 -.896E+01   -.120E-02 -.959E-03 0.483E-02
   0.885E+02 -.101E+03 0.634E+02   -.115E+03 0.105E+03 -.786E+02   0.265E+02 -.461E+01 0.152E+02   -.317E-03 0.598E-02 -.279E-04
   -.102E+03 0.486E+01 0.602E+02   0.114E+03 0.112E+02 -.758E+02   -.125E+02 -.161E+02 0.156E+02   0.182E-02 -.206E-02 -.281E-03
   -.101E+03 -.610E+01 0.599E+02   0.113E+03 -.999E+01 -.755E+02   -.125E+02 0.161E+02 0.156E+02   0.301E-02 0.371E-02 -.112E-02
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   0.115E+03 0.573E+02 -.370E+02   -.129E+03 -.608E+02 0.611E+02   0.135E+02 0.354E+01 -.241E+02   -.406E-02 -.193E-02 -.766E-03
   -.801E+02 0.189E+02 -.991E+02   0.106E+03 -.300E+02 0.108E+03   -.256E+02 0.111E+02 -.898E+01   -.485E-03 0.424E-03 -.102E-02
   0.878E+02 0.985E+02 0.634E+02   -.114E+03 -.103E+03 -.787E+02   0.263E+02 0.459E+01 0.154E+02   0.143E-02 -.524E-03 0.111E-02
   -.796E+02 -.207E+02 -.994E+02   0.105E+03 0.320E+02 0.108E+03   -.255E+02 -.113E+02 -.897E+01   -.299E-02 -.150E-02 0.513E-02
   0.887E+02 -.101E+03 0.635E+02   -.115E+03 0.105E+03 -.788E+02   0.264E+02 -.457E+01 0.152E+02   0.135E-03 0.463E-02 -.666E-03
   -.102E+03 0.477E+01 0.600E+02   0.114E+03 0.113E+02 -.757E+02   -.126E+02 -.161E+02 0.156E+02   0.243E-02 -.203E-02 -.950E-03
   -.100E+03 -.627E+01 0.598E+02   0.113E+03 -.977E+01 -.754E+02   -.126E+02 0.161E+02 0.156E+02   -.142E-02 -.167E-02 0.733E-03
   0.114E+03 -.587E+02 -.373E+02   -.128E+03 0.621E+02 0.613E+02   0.135E+02 -.339E+01 -.241E+02   0.585E-03 0.301E-03 0.148E-02
   0.115E+03 0.571E+02 -.373E+02   -.129E+03 -.607E+02 0.613E+02   0.135E+02 0.355E+01 -.241E+02   -.413E-02 -.179E-02 -.191E-02
   0.648E+01 -.190E+02 -.293E+01   -.619E+01 0.182E+02 0.370E+01   -.264E+00 0.736E+00 -.771E+00   -.473E-03 0.716E-03 0.751E-03
   0.652E+01 0.207E+02 -.266E+01   -.618E+01 -.198E+02 0.347E+01   -.331E+00 -.878E+00 -.792E+00   -.197E-03 -.578E-03 0.375E-03
   0.642E+01 -.191E+02 -.301E+01   -.612E+01 0.183E+02 0.375E+01   -.273E+00 0.741E+00 -.733E+00   -.573E-03 0.961E-03 0.635E-04
   0.654E+01 0.208E+02 -.278E+01   -.621E+01 -.198E+02 0.357E+01   -.318E+00 -.862E+00 -.749E+00   -.364E-03 -.519E-03 -.690E-03
   0.647E+01 -.192E+02 -.279E+01   -.615E+01 0.183E+02 0.358E+01   -.289E+00 0.762E+00 -.793E+00   -.350E-03 0.108E-02 0.109E-03
   0.673E+01 0.206E+02 -.272E+01   -.637E+01 -.197E+02 0.355E+01   -.340E+00 -.864E+00 -.818E+00   -.904E-03 -.101E-02 0.253E-03
   0.600E+01 -.205E+02 -.249E+01   -.568E+01 0.196E+02 0.333E+01   -.317E+00 0.858E+00 -.855E+00   0.413E-04 -.315E-03 0.105E-03
   0.589E+01 0.205E+02 -.261E+01   -.558E+01 -.196E+02 0.344E+01   -.312E+00 -.892E+00 -.831E+00   0.414E-03 0.532E-03 0.581E-03
   0.587E+01 -.206E+02 -.259E+01   -.556E+01 0.196E+02 0.342E+01   -.310E+00 0.886E+00 -.834E+00   0.557E-03 -.634E-03 0.586E-03
   0.599E+01 0.207E+02 -.241E+01   -.567E+01 -.198E+02 0.325E+01   -.310E+00 -.895E+00 -.840E+00   -.913E-04 -.213E-03 -.244E-03
   0.604E+01 -.208E+02 -.244E+01   -.571E+01 0.199E+02 0.328E+01   -.315E+00 0.895E+00 -.838E+00   -.915E-04 0.168E-03 -.296E-03
   0.595E+01 0.205E+02 -.253E+01   -.564E+01 -.196E+02 0.335E+01   -.305E+00 -.861E+00 -.841E+00   -.741E-04 0.270E-03 0.375E-05
   0.671E+01 -.206E+02 -.270E+01   -.635E+01 0.197E+02 0.352E+01   -.344E+00 0.871E+00 -.822E+00   -.837E-03 0.109E-02 0.266E-03
   0.642E+01 0.191E+02 -.296E+01   -.612E+01 -.183E+02 0.370E+01   -.279E+00 -.745E+00 -.748E+00   -.449E-03 -.886E-03 0.117E-03
   0.654E+01 -.207E+02 -.267E+01   -.619E+01 0.198E+02 0.348E+01   -.339E+00 0.883E+00 -.789E+00   -.214E-03 0.578E-03 0.271E-03
   0.649E+01 0.192E+02 -.278E+01   -.617E+01 -.183E+02 0.358E+01   -.294E+00 -.761E+00 -.786E+00   -.257E-03 -.997E-03 0.144E-03
   0.651E+01 -.208E+02 -.279E+01   -.618E+01 0.198E+02 0.358E+01   -.314E+00 0.876E+00 -.753E+00   -.324E-03 0.466E-03 -.611E-03
   0.649E+01 0.191E+02 -.295E+01   -.620E+01 -.182E+02 0.373E+01   -.262E+00 -.744E+00 -.769E+00   -.417E-03 -.736E-03 0.648E-03
   0.648E+01 -.191E+02 -.292E+01   -.618E+01 0.182E+02 0.370E+01   -.264E+00 0.741E+00 -.772E+00   -.445E-03 0.668E-03 0.744E-03
   0.656E+01 0.207E+02 -.270E+01   -.621E+01 -.198E+02 0.351E+01   -.343E+00 -.875E+00 -.780E+00   -.184E-03 -.584E-03 0.314E-03
   0.643E+01 -.191E+02 -.301E+01   -.613E+01 0.183E+02 0.375E+01   -.274E+00 0.740E+00 -.733E+00   -.633E-03 0.101E-02 -.112E-04
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   0.674E+01 0.206E+02 -.272E+01   -.637E+01 -.197E+02 0.354E+01   -.344E+00 -.868E+00 -.821E+00   -.866E-03 -.101E-02 0.288E-03
   0.600E+01 -.205E+02 -.256E+01   -.568E+01 0.196E+02 0.338E+01   -.316E+00 0.843E+00 -.834E+00   -.351E-04 -.143E-03 0.341E-04
   0.589E+01 0.205E+02 -.263E+01   -.558E+01 -.196E+02 0.345E+01   -.312E+00 -.892E+00 -.829E+00   0.440E-03 0.558E-03 0.590E-03
   0.586E+01 -.205E+02 -.260E+01   -.556E+01 0.196E+02 0.343E+01   -.305E+00 0.879E+00 -.832E+00   0.463E-03 -.572E-03 0.580E-03
   0.600E+01 0.207E+02 -.242E+01   -.568E+01 -.198E+02 0.326E+01   -.313E+00 -.890E+00 -.836E+00   -.101E-03 -.277E-03 -.259E-03
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   0.597E+01 0.205E+02 -.251E+01   -.565E+01 -.196E+02 0.334E+01   -.309E+00 -.871E+00 -.847E+00   -.790E-04 0.303E-03 0.423E-04
   0.670E+01 -.206E+02 -.272E+01   -.634E+01 0.196E+02 0.354E+01   -.337E+00 0.872E+00 -.813E+00   -.976E-03 0.962E-03 0.229E-03
   0.642E+01 0.191E+02 -.300E+01   -.612E+01 -.183E+02 0.374E+01   -.273E+00 -.741E+00 -.732E+00   -.631E-03 -.897E-03 0.905E-05
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   0.649E+01 0.191E+02 -.278E+01   -.617E+01 -.183E+02 0.357E+01   -.290E+00 -.758E+00 -.791E+00   -.422E-03 -.105E-02 0.223E-03
   0.650E+01 -.208E+02 -.276E+01   -.618E+01 0.198E+02 0.355E+01   -.312E+00 0.883E+00 -.767E+00   -.321E-03 0.378E-03 -.568E-03
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 -----------------------------------------------------------------------------------------------
   -.133E+03 -.306E-01 0.123E+03   0.354E-11 0.103E-11 -.666E-13   0.133E+03 0.327E-01 -.127E+03   -.725E-01 -.396E-03 0.133E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59052      3.60334      2.21340        -0.016985     -0.032444     -0.003962
      4.51896      1.77178      4.76527        -0.021103     -0.009232     -0.010255
      1.76488      3.60172      7.09727        -0.029206     -0.031625      0.019501
      4.69222      1.77107      9.64906        -0.011822      0.012104      0.024548
      1.94047      3.60350     11.98157        -0.022478     -0.036227      0.013618
      4.86906      1.77281     14.53488        -0.049876      0.003922      0.018987
      1.59069      8.96626      2.21078        -0.003671     -0.000846      0.005905
      4.52157      7.14403      4.76667        -0.021271     -0.002025     -0.003969
      1.76596      8.96504      7.09593        -0.010517      0.010394      0.011999
      4.69575      7.14374      9.64970        -0.001432     -0.001591      0.005598
      1.94086      8.96585     11.98152        -0.021988      0.001765      0.000164
      4.87096      7.14476     14.53472        -0.007966     -0.010210      0.013906
      1.58703     14.33900      2.21050        -0.006958     -0.006090      0.021816
      4.52122     12.50648      4.76669        -0.019918      0.032029      0.011846
      1.76390     14.33732      7.09626        -0.049116     -0.002490      0.016743
      4.69571     12.50663      9.65227        -0.018602      0.030349     -0.002357
      1.93825     14.33835     11.98039        -0.018955      0.011643     -0.009574
      4.86985     12.50805     14.53597        -0.024772      0.036996      0.020909
      7.27631      3.60338      2.43724        -0.016530     -0.034639     -0.004144
     10.20478      1.77172      4.98910        -0.020863     -0.007468     -0.011182
      7.45068      3.60172      7.32111        -0.027072     -0.031614      0.020086
     10.37800      1.77109      9.87290        -0.010146      0.010604      0.023323
      7.62630      3.60354     12.20531        -0.022738     -0.037168      0.014254
     10.55481      1.77279     14.75875        -0.049090      0.005182      0.016930
      7.27645      8.96624      2.43455        -0.000739     -0.001332      0.005920
     10.20739      7.14407      4.99048        -0.020791     -0.003224     -0.005077
      7.45178      8.96506      7.31978        -0.009273      0.009078      0.010923
     10.38155      7.14373      9.87351        -0.000163     -0.001823      0.006233
      7.62663      8.96584     12.20531        -0.019812      0.001972      0.000632
     10.55675      7.14472     14.75850        -0.006265     -0.008397      0.014200
      7.27292     14.33891      2.43433        -0.006907     -0.006669      0.023688
     10.20709     12.50650      4.99048        -0.021309      0.032291      0.012275
      7.44969     14.33730      7.32007        -0.046648     -0.002328      0.016865
     10.38159     12.50654      9.87612        -0.020315      0.034710     -0.004981
      7.62408     14.33848     12.20423        -0.019733      0.007590     -0.008468
     10.55565     12.50804     14.75979        -0.022968      0.035814      0.022048
      1.48206      3.71298      3.99000         0.006855      0.033786      0.043323
      1.57683      1.86443      1.84321        -0.014511      0.032664     -0.022269
      4.23298      1.65744      1.65757         0.010042     -0.034969      0.025017
      4.51486      3.51084      4.39384        -0.026123     -0.039683     -0.007533
     11.36789      0.51364      4.60807         0.000771     -0.033791      0.012187
      2.75931      4.85456      1.82928         0.024847      0.068526      0.007860
      0.13060      4.20996      1.37764         0.003760      0.013210     -0.001185
      3.05595      1.16880      3.92968         0.017184      0.000452     -0.012989
      1.65391      3.70940      8.87481         0.010184      0.033486      0.022775
      1.75311      1.86321      6.72483        -0.033714      0.042868     -0.028497
      4.40761      1.65569      6.54087         0.025494     -0.031589      0.035738
      4.68686      3.51105      9.28141        -0.027266     -0.044330     -0.008450
     11.54098      0.51341      9.49141         0.008639     -0.029489      0.005415
      2.93294      4.85391      6.71573         0.026050      0.052972     -0.003841
      0.30380      4.20875      6.26284         0.012749      0.008700     -0.002626
      3.23062      1.17039      8.81251         0.001477     -0.004916     -0.013673
      1.83123      3.71238     13.75888         0.005816      0.035176      0.030453
      1.92739      1.86517     11.60989         0.001503      0.015573     -0.016259
      4.58471      1.65579     11.42589        -0.011011     -0.040756      0.035286
      4.86395      3.51129     14.16445        -0.020889     -0.022965     -0.010335
     11.71593      0.51461     14.37813         0.024301     -0.012685     -0.009224
      3.10893      4.85480     11.59852         0.028107      0.056319      0.000899
      0.47973      4.20973     11.14803        -0.002113      0.018863     -0.018925
      3.40579      1.17066     13.69877         0.014965      0.004053     -0.014553
      1.48024      9.07238      3.98909         0.007250      0.039524      0.019734
      1.58066      7.22689      1.84250        -0.014828      0.043734     -0.011251
      4.23591      7.03762      1.65919         0.008418     -0.037842      0.020450
      4.51082      8.88295      4.39650        -0.010474     -0.038551     -0.007577
     11.37493      5.88711      4.61404        -0.011902      0.056424     -0.020394
      2.75779     10.22398      1.83370        -0.013950     -0.053491     -0.013644
      0.13265      9.58065      1.37635         0.005270      0.007220      0.014763
      3.06336      6.52909      3.93111         0.017195     -0.004038     -0.001557
      1.65506      9.07219      8.87414         0.010651      0.037982      0.019995
      1.75467      7.22636      6.72826        -0.036051      0.038008     -0.023273
      4.40867      7.03704      6.54478         0.020420     -0.033300      0.013435
      4.68583      8.88323      9.28122        -0.016502     -0.047974     -0.011124
     11.54892      5.88586      9.49636        -0.019130      0.060672     -0.013291
      2.93362     10.22163      6.71969        -0.007407     -0.034928     -0.018549
      0.30869      9.57983      6.26040         0.005758      0.006716      0.012755
      3.23755      6.52919      8.81533         0.008872     -0.006096      0.016015
      1.82797      9.07283     13.75982         0.020759      0.032718      0.008977
      1.93003      7.22676     11.61175        -0.015324      0.043326     -0.009418
      4.58524      7.03767     11.42817         0.005295     -0.040866      0.017193
      4.85972      8.88344     14.16685        -0.035899     -0.037127     -0.022208
     11.72467      5.88835     14.38233        -0.008143      0.036106     -0.019123
      3.10833     10.22286     11.60520        -0.011672     -0.055070     -0.020312
      0.48263      9.58071     11.14587         0.018666      0.003294      0.003125
      3.41384      6.52979     13.69943         0.002552     -0.008464      0.006695
      1.47948     14.45418      3.98730        -0.009851      0.040719      0.035958
      1.58203     12.59922      1.84254        -0.025997      0.040196     -0.008616
      4.23483     12.40046      1.65981         0.009364     -0.035560      0.020915
      4.50811     14.24478      4.39519        -0.000399     -0.015833     -0.017412
     11.37572     11.25517      4.60744         0.026147     -0.056079      0.001270
      2.75031     15.59664      1.82887         0.005563      0.023546      0.006134
      0.12560     14.94009      1.37386         0.002179      0.005218     -0.011770
      3.06061     11.90024      3.93283        -0.001304     -0.019048     -0.013056
      1.65225     14.45276      8.87284         0.011803      0.034153      0.023024
      1.75887     12.59873      6.72572        -0.020480      0.025522     -0.009569
      4.41195     12.39762      6.54396         0.007124     -0.034499      0.030748
      4.68195     14.24539      9.28235        -0.013344     -0.028280     -0.022664
     11.55015     11.25532      9.49195         0.027582     -0.065310      0.005713
      2.92533     15.59549      6.71555         0.020632      0.006079     -0.009716
      0.30059     14.93967      6.26008         0.018072     -0.004363     -0.011403
      3.23571     11.90005      8.81661         0.003354     -0.013855     -0.005508
      1.82681     14.45437     13.75606         0.026075      0.032097      0.034157
      1.93439     12.59934     11.60854        -0.028777      0.040859     -0.008095
      4.58722     12.39696     11.42890         0.008078     -0.033306      0.042469
      4.85833     14.24695     14.16398        -0.036594     -0.050817     -0.028632
     11.72395     11.25588     14.37786         0.022681     -0.050933     -0.001472
      3.10164     15.59639     11.59932        -0.002570      0.028441      0.012458
      0.47525     14.94161     11.14494         0.017040      0.000783     -0.015626
      3.40881     11.90131     13.70155         0.011063     -0.009582     -0.003194
      7.16787      3.71293      4.21385         0.006581      0.033883      0.043686
      7.26256      1.86445      2.06699        -0.011143      0.031134     -0.020805
      9.91866      1.65734      1.88140         0.014292     -0.033207      0.024202
     10.20070      3.51083      4.61756        -0.025625     -0.040611     -0.007114
      5.68205      0.51366      4.38428         0.000722     -0.034340      0.012266
      8.44510      4.85456      2.05312         0.025210      0.068546      0.007598
      5.81644      4.20989      1.60143         0.003079      0.013835     -0.000587
      8.74175      1.16875      4.15359         0.016446     -0.000170     -0.017975
      7.33975      3.70941      9.09869         0.009907      0.033437      0.022349
      7.43896      1.86316      6.94863        -0.034507      0.044366     -0.028275
     10.09342      1.65566      6.76467         0.026057     -0.031320      0.036306
     10.37269      3.51104      9.50522        -0.027487     -0.044075     -0.008683
      5.85512      0.51343      9.26758         0.009529     -0.031052      0.005112
      8.61881      4.85395      6.93955         0.024952      0.050027     -0.003960
      5.98966      4.20876      6.48668         0.011711      0.008868     -0.002961
      8.91649      1.17034      9.03632         0.000938     -0.004780     -0.014030
      7.51705      3.71237     13.98268         0.005777      0.035433      0.029785
      7.61318      1.86515     11.83365         0.002774      0.015758     -0.015557
     10.27049      1.65580     11.64968        -0.010294     -0.040437      0.036335
     10.54977      3.51137     14.38830        -0.022624     -0.026283     -0.010681
      6.03017      0.51463     14.15441         0.025090     -0.016353     -0.008167
      8.79475      4.85478     11.82234         0.028919      0.059458      0.001670
      6.16556      4.20976     11.37186        -0.002935      0.019202     -0.019109
      9.09158      1.17074     13.92257         0.015027      0.003936     -0.012827
      7.16602      9.07234      4.21287         0.008023      0.039199      0.019209
      7.26644      7.22681      2.06623        -0.015035      0.045363     -0.010802
      9.92167      7.03762      1.88295         0.009382     -0.037475      0.020420
     10.19668      8.88300      4.62028        -0.011097     -0.039267     -0.007644
      5.68910      5.88714      4.39028        -0.011084      0.053669     -0.020131
      8.44371     10.22398      2.05753        -0.016026     -0.058458     -0.014661
      5.81850      9.58065      1.60013         0.004261      0.007632      0.016156
      8.74919      6.52912      4.15489         0.017198     -0.003844     -0.001939
      7.34094      9.07218      9.09793         0.008793      0.038939      0.022343
      7.44054      7.22636      6.95204        -0.034994      0.037547     -0.022575
     10.09449      7.03700      6.76855         0.021595     -0.032647      0.013532
     10.37164      8.88320      9.50504        -0.016041     -0.047187     -0.011115
      5.86309      5.88586      9.27251        -0.019071      0.060881     -0.013178
      8.61947     10.22160      6.94344        -0.007612     -0.034424     -0.017934
      5.99457      9.57974      6.48433         0.003672      0.008296      0.003664
      8.92344      6.52922      9.03914         0.007996     -0.006550      0.015333
      7.51375      9.07281     13.98363         0.020141      0.032856      0.009031
      7.61591      7.22670     11.83552        -0.015779      0.044876     -0.008741
     10.27105      7.03764     11.65200         0.007592     -0.039740      0.016387
     10.54557      8.88344     14.39062        -0.034997     -0.037604     -0.021945
      6.03883      5.88834     14.15854        -0.008083      0.036743     -0.019357
      8.79417     10.22291     11.82905        -0.012634     -0.057395     -0.020401
      6.16849      9.58068     11.36968         0.017531      0.003534      0.001850
      9.09968      6.52982     13.92320         0.001961     -0.008658      0.010054
      7.16536     14.45414      4.21117        -0.011489      0.041281      0.035107
      7.26793     12.59909      2.06637        -0.029154      0.042685     -0.009750
      9.92071     12.40035      1.88366         0.009784     -0.034394      0.019802
     10.19390     14.24477      4.61898         0.001654     -0.014208     -0.016761
      5.68986     11.25501      4.38366         0.024579     -0.048071     -0.000700
      8.43611     15.59660      2.05267         0.005793      0.022748      0.005714
      5.81146     14.93998      1.59770         0.002530      0.004750     -0.005674
      8.74651     11.90014      4.15670        -0.002390     -0.019199     -0.018681
      7.33806     14.45273      9.09664         0.011031      0.034408      0.023743
      7.44470     12.59873      6.94950        -0.020494      0.025089     -0.009351
     10.09786     12.39760      6.76775         0.003993     -0.035911      0.032219
     10.36778     14.24539      9.50611        -0.012579     -0.029831     -0.022011
      5.86433     11.25527      9.26817         0.025955     -0.061143      0.005121
      8.61116     15.59548      6.93938         0.020100      0.005265     -0.009646
      5.98645     14.93966      6.48400         0.015783     -0.003497     -0.016698
      8.92156     11.90003      9.04042         0.003146     -0.013996     -0.004689
      7.51275     14.45433     13.97995         0.024279      0.033289      0.034596
      7.62025     12.59935     11.83237        -0.028794      0.043082     -0.007491
     10.27303     12.39694     11.65261         0.008869     -0.033362      0.044667
     10.54406     14.24689     14.38776        -0.036028     -0.049268     -0.028857
      6.03808     11.25590     14.15404         0.023151     -0.052991     -0.000930
      8.78747     15.59639     11.82310        -0.001443      0.031376      0.013253
      6.16111     14.94166     11.36876         0.016377      0.001039     -0.016617
      9.09471     11.90128     13.92537         0.010411     -0.009742     -0.003273
     11.50900      4.35569      5.11432         0.027929     -0.057925     -0.011791
      2.88724      1.01853      2.33373         0.009093      0.015317      0.000906
     11.68247      4.35519      9.99919         0.025822     -0.060810     -0.007841
      3.06213      1.01735      7.21680         0.013872      0.036281      0.021209
     11.85890      4.35661     14.88314         0.029111     -0.054016     -0.014890
      3.23740      1.01920     12.10300         0.021008      0.013448     -0.014358
     11.51116      9.72276      5.11253        -0.000028     -0.007359     -0.039534
      2.89520      6.38758      2.33477        -0.003542     -0.017611     -0.020246
     11.68617      9.72251      9.99731        -0.005991      0.010897     -0.021357
      3.06828      6.38666      7.21970         0.008851     -0.008008     -0.017940
     11.85913      9.72321     14.88220         0.008869      0.007073     -0.020752
      3.24438      6.38710     12.10377         0.007115      0.007625     -0.033113
     11.50393     15.09085      5.11196         0.017790     -0.010583     -0.016494
      2.89166     11.75466      2.33658         0.024821      0.062246     -0.014003
     11.67818     15.09155      9.99651         0.004848     -0.013098      0.003244
      3.06803     11.75333      7.22053         0.025431      0.054784     -0.011004
     11.85301     15.09268     14.87961         0.013519     -0.031501      0.018674
      3.24239     11.75435     12.10542         0.030052      0.054763     -0.011027
      5.82318      4.35564      4.89057         0.028779     -0.055331     -0.012307
      8.57312      1.01846      2.55748         0.002001      0.017693      0.007499
      5.99662      4.35523      9.77541         0.026349     -0.061538     -0.008341
      8.74796      1.01734      7.44060         0.015103      0.037244      0.021068
      6.17310      4.35666     14.65934         0.027540     -0.056756     -0.016652
      8.92326      1.01925     12.32686         0.018184      0.012029     -0.018076
      5.82533      9.72284      4.88857         0.000093     -0.016021     -0.028180
      8.58101      6.38759      2.55854        -0.004073     -0.018005     -0.019102
      6.00031      9.72256      9.77348        -0.002956      0.008027     -0.020683
      8.75417      6.38662      7.44350         0.006387     -0.005598     -0.017960
      6.17324      9.72318     14.65843         0.010542      0.009193     -0.023881
      8.93030      6.38719     12.32766         0.003807      0.002628     -0.037719
      5.81803     15.09084      4.88811         0.022621     -0.009529     -0.011942
      8.57746     11.75459      2.56024         0.029238      0.063220     -0.004101
      5.99234     15.09155      9.77270         0.006653     -0.012574      0.004025
      8.75381     11.75329      7.44440         0.029086      0.056173     -0.014681
      6.16726     15.09261     14.65607         0.014041     -0.027116      0.008739
      8.92825     11.75437     12.32924         0.028493      0.055199     -0.011685
 -----------------------------------------------------------------------------------
    total drift:                               -0.207544      0.001668     -4.690885


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.11202919 eV

  energy  without entropy=    -2068.11202919  energy(sigma->0) =    -2068.11202919

 d Force = 0.4585973E-03[-0.101E-02, 0.193E-02]  d Energy = 0.1218891E-02-0.760E-03
 d Force =-0.4320551E+01[-0.432E+01,-0.432E+01]  d Ewald  = 0.2048427E+01-0.637E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8779: real time      2.8796


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0443: real time      0.2329
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23618.78 KBytes
  max/ min on nodes  :       5904.84       5904.47

    ORTHCH:  cpu time      0.9315: real time      0.9320
     LOOP+:  cpu time    116.2791: real time    116.6422


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1141: real time      1.1146
    SETDIJ:  cpu time      1.7464: real time      1.7473
     EDDAV:  cpu time     12.5108: real time     12.5192
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.3646: real time      0.3646
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.7396: real time     15.7494

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.5168357E-02  (-0.8223233E+00)
 number of electron    1296.0000103 magnetization     144.0000027
 augmentation part      230.4076569 magnetization     101.0344181

 Broyden mixing:
  rms(total) = 0.12881E+00    rms(broyden)= 0.12859E+00
  rms(prec ) = 0.13338E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29105.87888046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.51843442
  PAW double counting   =    190124.76725786  -190999.70162844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.74227050
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.10690301 eV

  energy without entropy =    -2068.10690301  energy(sigma->0) =    -2068.10690301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1383
    SETDIJ:  cpu time      1.7626: real time      1.7634
    EDDIAG:  cpu time      2.4277: real time      2.4294
  RMM-DIIS:  cpu time      8.4879: real time      8.4955
    ORTHCH:  cpu time      0.7192: real time      0.7192
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3659: real time      0.3665
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.8871: real time     14.9144

 eigenvalue-minimisations  :  3614
 total energy-change (2. order) :-0.9994791E-02  (-0.1670073E-01)
 number of electron    1296.0000103 magnetization     144.0000026
 augmentation part      230.5233405 magnetization     100.9982201

 Broyden mixing:
  rms(total) = 0.11061E+00    rms(broyden)= 0.11058E+00
  rms(prec ) = 0.11346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4957
  0.4957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29110.29311753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03169152
  PAW double counting   =    190093.17438718  -190967.59674209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7946.36330099
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11689780 eV

  energy without entropy =    -2068.11689780  energy(sigma->0) =    -2068.11689780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1222: real time      1.1396
    SETDIJ:  cpu time      1.7548: real time      1.7556
    EDDIAG:  cpu time      2.4422: real time      2.4439
  RMM-DIIS:  cpu time      8.7728: real time      8.7801
    ORTHCH:  cpu time      0.7278: real time      0.7285
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3647: real time      0.3648
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1869: real time     15.2149

 eigenvalue-minimisations  :  3713
 total energy-change (2. order) :-0.4502227E-02  (-0.3921101E-02)
 number of electron    1296.0000103 magnetization     144.0000026
 augmentation part      230.3725592 magnetization     101.0293342

 Broyden mixing:
  rms(total) = 0.83483E-01    rms(broyden)= 0.83465E-01
  rms(prec ) = 0.85497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5380
  0.7226  0.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29112.17633341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89647318
  PAW double counting   =    190079.45285261  -190954.39870752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.82586900
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12140003 eV

  energy without entropy =    -2068.12140003  energy(sigma->0) =    -2068.12140003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1393
    SETDIJ:  cpu time      1.7590: real time      1.7599
    EDDIAG:  cpu time      2.4326: real time      2.4342
  RMM-DIIS:  cpu time      9.0501: real time      9.0587
    ORTHCH:  cpu time      0.7234: real time      0.7239
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3583: real time      0.3588
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.4496: real time     15.4772

 eigenvalue-minimisations  :  3834
 total energy-change (2. order) : 0.6959640E-03  (-0.7508262E-03)
 number of electron    1296.0000103 magnetization     144.0000025
 augmentation part      230.4375137 magnetization     101.0078630

 Broyden mixing:
  rms(total) = 0.40258E-01    rms(broyden)= 0.40238E-01
  rms(prec ) = 0.41498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  1.1517  0.7033  0.3283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29112.76972835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.10336983
  PAW double counting   =    190060.61979851  -190935.33521086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.66911732
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12070406 eV

  energy without entropy =    -2068.12070406  energy(sigma->0) =    -2068.12070406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1202: real time      1.1371
    SETDIJ:  cpu time      1.7543: real time      1.7548
    EDDIAG:  cpu time      2.4234: real time      2.4253
  RMM-DIIS:  cpu time      8.4733: real time      8.4810
    ORTHCH:  cpu time      0.7203: real time      0.7209
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3580: real time      0.3580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8518: real time     14.8794

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) : 0.4133649E-03  (-0.2412761E-03)
 number of electron    1296.0000103 magnetization     144.0000025
 augmentation part      230.4041421 magnetization     101.0121952

 Broyden mixing:
  rms(total) = 0.28120E-01    rms(broyden)= 0.28097E-01
  rms(prec ) = 0.28598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9310
  1.8892  0.9241  0.5946  0.3160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29113.29790827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.04701250
  PAW double counting   =    190040.47466832  -190915.20268660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.07156076
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12029070 eV

  energy without entropy =    -2068.12029070  energy(sigma->0) =    -2068.12029070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1217: real time      1.1370
    SETDIJ:  cpu time      1.7532: real time      1.7537
    EDDIAG:  cpu time      2.4752: real time      2.4771
  RMM-DIIS:  cpu time      8.4363: real time      8.4435
    ORTHCH:  cpu time      0.7638: real time      0.7645
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3565: real time      0.3599
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     14.9093: real time     14.9383

 eigenvalue-minimisations  :  3587
 total energy-change (2. order) : 0.1208886E-03  (-0.1027864E-03)
 number of electron    1296.0000103 magnetization     144.0000025
 augmentation part      230.4140302 magnetization     101.0108014

 Broyden mixing:
  rms(total) = 0.10050E-01    rms(broyden)= 0.99916E-02
  rms(prec ) = 0.10155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9687
  2.0824  1.1862  0.7043  0.5557  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29113.10326251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.05320245
  PAW double counting   =    190025.66301257  -190900.30827867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.35502776
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12016981 eV

  energy without entropy =    -2068.12016981  energy(sigma->0) =    -2068.12016981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      1.1219: real time      1.1365
    SETDIJ:  cpu time      1.7625: real time      1.7633
    EDDIAG:  cpu time      2.4425: real time      2.4449
  RMM-DIIS:  cpu time      6.7759: real time      6.7809
    ORTHCH:  cpu time      0.7356: real time      0.7362
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.8389: real time     12.8623

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.6831644E-05  (-0.2627935E-04)
 number of electron    1296.0000103 magnetization     144.0000025
 augmentation part      230.4140302 magnetization     101.0108014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.72691805
  Ewald energy   TEWEN  =    -60078.09876851
  -Hartree energ DENC   =    -29112.92568879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03711353
  PAW double counting   =    190022.00351855  -190896.59350790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.57178249
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12016298 eV

  energy without entropy =    -2068.12016298  energy(sigma->0) =    -2068.12016298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7183       2 -54.7180       3 -54.7184       4 -54.7203       5 -54.7179
       6 -54.7185       7 -54.7105       8 -54.7106       9 -54.7116      10 -54.7108
      11 -54.7104      12 -54.7117      13 -54.7196      14 -54.7172      15 -54.7174
      16 -54.7180      17 -54.7176      18 -54.7181      19 -54.7183      20 -54.7184
      21 -54.7185      22 -54.7201      23 -54.7182      24 -54.7179      25 -54.7103
      26 -54.7105      27 -54.7119      28 -54.7105      29 -54.7105      30 -54.7114
      31 -54.7192      32 -54.7177      33 -54.7176      34 -54.7179      35 -54.7179
      36 -54.7180      37 -76.9944      38 -76.9759      39 -77.0012      40 -76.9650
      41 -77.2599      42 -77.2501      43 -76.8912      44 -76.8888      45 -76.9943
      46 -76.9734      47 -76.9949      48 -76.9680      49 -77.2575      50 -77.2530
      51 -76.9011      52 -76.8935      53 -76.9911      54 -76.9764      55 -76.9964
      56 -76.9687      57 -77.2628      58 -77.2526      59 -76.9023      60 -76.8971
      61 -76.9820      62 -76.9573      63 -76.9900      64 -76.9572      65 -77.2463
      66 -77.2439      67 -76.8873      68 -76.8834      69 -76.9903      70 -76.9652
      71 -76.9848      72 -76.9572      73 -77.2436      74 -77.2463      75 -76.8896
      76 -76.8860      77 -76.9846      78 -76.9569      79 -76.9811      80 -76.9647
      81 -77.2461      82 -77.2456      83 -76.8831      84 -76.8904      85 -76.9960
      86 -76.9665      87 -76.9929      88 -76.9754      89 -77.2521      90 -77.2581
      91 -76.8932      92 -76.9018      93 -76.9999      94 -76.9669      95 -76.9909
      96 -76.9752      97 -77.2501      98 -77.2623      99 -76.8968     100 -76.8908
     101 -76.9953     102 -76.9648     103 -76.9937     104 -76.9724     105 -77.2519
     106 -77.2599     107 -76.8876     108 -76.9006     109 -76.9944     110 -76.9754
     111 -77.0008     112 -76.9654     113 -77.2592     114 -77.2497     115 -76.8918
     116 -76.8886     117 -76.9937     118 -76.9726     119 -76.9954     120 -76.9674
     121 -77.2579     122 -77.2529     123 -76.9010     124 -76.8938     125 -76.9910
     126 -76.9763     127 -76.9965     128 -76.9678     129 -77.2634     130 -77.2524
     131 -76.9027     132 -76.8979     133 -76.9817     134 -76.9564     135 -76.9906
     136 -76.9567     137 -77.2467     138 -77.2434     139 -76.8879     140 -76.8834
     141 -76.9914     142 -76.9652     143 -76.9856     144 -76.9562     145 -77.2442
     146 -77.2459     147 -76.8899     148 -76.8873     149 -76.9848     150 -76.9558
     151 -76.9814     152 -76.9644     153 -77.2467     154 -77.2450     155 -76.8842
     156 -76.8908     157 -76.9956     158 -76.9662     159 -76.9936     160 -76.9763
     161 -77.2516     162 -77.2576     163 -76.8934     164 -76.9021     165 -76.9998
     166 -76.9672     167 -76.9909     168 -76.9760     169 -77.2502     170 -77.2629
     171 -76.8969     172 -76.8909     173 -76.9951     174 -76.9648     175 -76.9945
     176 -76.9723     177 -77.2519     178 -77.2599     179 -76.8876     180 -76.9011
     181 -89.9321     182 -89.9419     183 -89.9341     184 -89.9433     185 -89.9420
     186 -89.9427     187 -89.9326     188 -89.9312     189 -89.9301     190 -89.9289
     191 -89.9285     192 -89.9319     193 -89.9418     194 -89.9337     195 -89.9420
     196 -89.9406     197 -89.9430     198 -89.9308     199 -89.9312     200 -89.9421
     201 -89.9343     202 -89.9431     203 -89.9421     204 -89.9420     205 -89.9327
     206 -89.9308     207 -89.9296     208 -89.9283     209 -89.9279     210 -89.9317
     211 -89.9415     212 -89.9336     213 -89.9418     214 -89.9416     215 -89.9430
     216 -89.9310



 E-fermi :   1.2041     XC(G=0): -10.3037     alpha+bet : -9.3205

 Fermi energy:         1.2040667269

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7053      1.00000
      2     -19.5511      1.00000
      3     -19.5509      1.00000
      4     -19.5345      1.00000
      5     -19.5345      1.00000
      6     -19.4598      1.00000
      7     -19.4598      1.00000
      8     -19.4082      1.00000
      9     -19.4076      1.00000
     10     -19.4059      1.00000
     11     -19.4050      1.00000
     12     -19.4048      1.00000
     13     -19.4047      1.00000
     14     -19.3859      1.00000
     15     -19.3857      1.00000
     16     -19.3811      1.00000
     17     -19.3809      1.00000
     18     -19.3423      1.00000
     19     -19.3422      1.00000
     20     -19.3182      1.00000
     21     -19.3181      1.00000
     22     -19.3151      1.00000
     23     -19.3149      1.00000
     24     -19.2801      1.00000
     25     -19.2800      1.00000
     26     -19.2774      1.00000
     27     -19.2772      1.00000
     28     -19.2602      1.00000
     29     -19.2593      1.00000
     30     -19.2581      1.00000
     31     -19.2546      1.00000
     32     -19.2395      1.00000
     33     -19.2391      1.00000
     34     -19.2381      1.00000
     35     -19.2365      1.00000
     36     -19.1918      1.00000
     37     -18.3655      1.00000
     38     -18.3634      1.00000
     39     -18.3630      1.00000
     40     -18.3617      1.00000
     41     -18.3586      1.00000
     42     -18.3584      1.00000
     43     -18.2990      1.00000
     44     -18.2921      1.00000
     45     -18.2920      1.00000
     46     -18.2889      1.00000
     47     -18.2887      1.00000
     48     -18.2857      1.00000
     49     -18.2855      1.00000
     50     -18.2825      1.00000
     51     -18.2824      1.00000
     52     -18.2678      1.00000
     53     -18.2676      1.00000
     54     -18.2639      1.00000
     55     -18.2636      1.00000
     56     -18.2525      1.00000
     57     -18.2495      1.00000
     58     -18.2242      1.00000
     59     -18.2240      1.00000
     60     -18.2146      1.00000
     61     -18.2138      1.00000
     62     -18.2134      1.00000
     63     -18.2103      1.00000
     64     -18.1763      1.00000
     65     -18.1762      1.00000
     66     -18.1552      1.00000
     67     -18.1551      1.00000
     68     -18.1162      1.00000
     69     -18.1104      1.00000
     70     -18.0876      1.00000
     71     -18.0870      1.00000
     72     -18.0819      1.00000
     73     -18.0819      1.00000
     74     -18.0605      1.00000
     75     -18.0604      1.00000
     76     -18.0574      1.00000
     77     -18.0573      1.00000
     78     -18.0465      1.00000
     79     -18.0303      1.00000
     80     -18.0236      1.00000
     81     -18.0215      1.00000
     82     -18.0186      1.00000
     83     -18.0143      1.00000
     84     -18.0124      1.00000
     85     -18.0123      1.00000
     86     -18.0075      1.00000
     87     -18.0063      1.00000
     88     -18.0025      1.00000
     89     -18.0017      1.00000
     90     -17.9971      1.00000
     91     -17.9967      1.00000
     92     -17.9955      1.00000
     93     -17.9951      1.00000
     94     -17.9880      1.00000
     95     -17.9878      1.00000
     96     -17.9849      1.00000
     97     -17.9845      1.00000
     98     -17.9827      1.00000
     99     -17.9826      1.00000
    100     -17.9806      1.00000
    101     -17.9783      1.00000
    102     -17.9781      1.00000
    103     -17.9738      1.00000
    104     -17.9736      1.00000
    105     -17.9687      1.00000
    106     -17.9686      1.00000
    107     -17.9670      1.00000
    108     -17.9664      1.00000
    109     -17.9659      1.00000
    110     -17.9658      1.00000
    111     -17.9633      1.00000
    112     -17.9633      1.00000
    113     -17.9555      1.00000
    114     -17.9473      1.00000
    115     -17.9463      1.00000
    116     -17.9459      1.00000
    117     -17.9436      1.00000
    118     -17.9434      1.00000
    119     -17.9300      1.00000
    120     -17.9299      1.00000
    121     -17.9258      1.00000
    122     -17.9250      1.00000
    123     -17.9249      1.00000
    124     -17.9239      1.00000
    125     -17.9210      1.00000
    126     -17.9183      1.00000
    127     -17.9159      1.00000
    128     -17.9157      1.00000
    129     -17.9138      1.00000
    130     -17.9137      1.00000
    131     -17.9128      1.00000
    132     -17.9082      1.00000
    133     -17.9064      1.00000
    134     -17.9054      1.00000
    135     -17.8975      1.00000
    136     -17.8971      1.00000
    137     -17.8939      1.00000
    138     -17.8926      1.00000
    139     -17.8920      1.00000
    140     -17.8849      1.00000
    141     -17.8849      1.00000
    142     -17.8846      1.00000
    143     -17.8783      1.00000
    144     -17.8471      1.00000
    145      -6.8932      1.00000
    146      -6.8923      1.00000
    147      -6.8380      1.00000
    148      -6.8368      1.00000
    149      -6.8324      1.00000
    150      -6.8324      1.00000
    151      -6.8308      1.00000
    152      -6.7741      1.00000
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    155      -6.7708      1.00000
    156      -6.7403      1.00000
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    158      -6.7266      1.00000
    159      -6.7265      1.00000
    160      -6.7210      1.00000
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    164      -6.7147      1.00000
    165      -6.7131      1.00000
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    167      -6.7029      1.00000
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    170      -6.6717      1.00000
    171      -6.6688      1.00000
    172      -6.6687      1.00000
    173      -6.6595      1.00000
    174      -6.6594      1.00000
    175      -6.5815      1.00000
    176      -6.5814      1.00000
    177      -6.5725      1.00000
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    179      -6.5707      1.00000
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    181      -5.6978      1.00000
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    199      -5.4754      1.00000
    200      -5.4727      1.00000
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    203      -5.4429      1.00000
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    208      -5.4330      1.00000
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    211      -5.4308      1.00000
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    220      -5.3751      1.00000
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    227      -5.3168      1.00000
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    231      -5.3019      1.00000
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    234      -5.1982      1.00000
    235      -5.1961      1.00000
    236      -5.1902      1.00000
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    250      -5.0816      1.00000
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    252      -5.0759      1.00000
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    255      -5.0266      1.00000
    256      -5.0266      1.00000
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    896      12.2944      0.00000
 Fermi energy:         1.2040667269

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4699      1.00000
      2     -19.3118      1.00000
      3     -19.3108      1.00000
      4     -19.2971      1.00000
      5     -19.2968      1.00000
      6     -19.2182      1.00000
      7     -19.2182      1.00000
      8     -19.1663      1.00000
      9     -19.1655      1.00000
     10     -19.1654      1.00000
     11     -19.1645      1.00000
     12     -19.1642      1.00000
     13     -19.1618      1.00000
     14     -19.1375      1.00000
     15     -19.1374      1.00000
     16     -19.1328      1.00000
     17     -19.1326      1.00000
     18     -19.1014      1.00000
     19     -19.1012      1.00000
     20     -19.0729      1.00000
     21     -19.0728      1.00000
     22     -19.0687      1.00000
     23     -19.0685      1.00000
     24     -19.0324      1.00000
     25     -19.0322      1.00000
     26     -19.0289      1.00000
     27     -19.0287      1.00000
     28     -19.0129      1.00000
     29     -19.0120      1.00000
     30     -18.9964      1.00000
     31     -18.9931      1.00000
     32     -18.9847      1.00000
     33     -18.9840      1.00000
     34     -18.9830      1.00000
     35     -18.9804      1.00000
     36     -18.9377      1.00000
     37     -18.1935      1.00000
     38     -18.1899      1.00000
     39     -18.1621      1.00000
     40     -18.1590      1.00000
     41     -18.1586      1.00000
     42     -18.1560      1.00000
     43     -18.0796      1.00000
     44     -18.0795      1.00000
     45     -18.0740      1.00000
     46     -18.0733      1.00000
     47     -18.0732      1.00000
     48     -18.0661      1.00000
     49     -18.0660      1.00000
     50     -18.0603      1.00000
     51     -18.0601      1.00000
     52     -18.0536      1.00000
     53     -18.0535      1.00000
     54     -18.0496      1.00000
     55     -18.0493      1.00000
     56     -18.0060      1.00000
     57     -18.0038      1.00000
     58     -17.9817      1.00000
     59     -17.9812      1.00000
     60     -17.9780      1.00000
     61     -17.9756      1.00000
     62     -17.9660      1.00000
     63     -17.9659      1.00000
     64     -17.9313      1.00000
     65     -17.9313      1.00000
     66     -17.9120      1.00000
     67     -17.9119      1.00000
     68     -17.8814      1.00000
     69     -17.8747      1.00000
     70     -17.8722      1.00000
     71     -17.8715      1.00000
     72     -17.8479      1.00000
     73     -17.8169      1.00000
     74     -17.8169      1.00000
     75     -17.7625      1.00000
     76     -17.7624      1.00000
     77     -17.7589      1.00000
     78     -17.7588      1.00000
     79     -17.7529      1.00000
     80     -17.7469      1.00000
     81     -17.7457      1.00000
     82     -17.7437      1.00000
     83     -17.7391      1.00000
     84     -17.7348      1.00000
     85     -17.7346      1.00000
     86     -17.7215      1.00000
     87     -17.7209      1.00000
     88     -17.7208      1.00000
     89     -17.7204      1.00000
     90     -17.7151      1.00000
     91     -17.7115      1.00000
     92     -17.6994      1.00000
     93     -17.6994      1.00000
     94     -17.6935      1.00000
     95     -17.6934      1.00000
     96     -17.6762      1.00000
     97     -17.6760      1.00000
     98     -17.6688      1.00000
     99     -17.6686      1.00000
    100     -17.6644      1.00000
    101     -17.6631      1.00000
    102     -17.6613      1.00000
    103     -17.6589      1.00000
    104     -17.6579      1.00000
    105     -17.6571      1.00000
    106     -17.6487      1.00000
    107     -17.6466      1.00000
    108     -17.6431      1.00000
    109     -17.6401      1.00000
    110     -17.6399      1.00000
    111     -17.6357      1.00000
    112     -17.6356      1.00000
    113     -17.6266      1.00000
    114     -17.6257      1.00000
    115     -17.6242      1.00000
    116     -17.6234      1.00000
    117     -17.6137      1.00000
    118     -17.6059      1.00000
    119     -17.6036      1.00000
    120     -17.6035      1.00000
    121     -17.6015      1.00000
    122     -17.5988      1.00000
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    717       3.6978      0.00000
    718       3.6992      0.00000
    719       3.7055      0.00000
    720       3.7057      0.00000
    721       3.7077      0.00000
    722       3.7079      0.00000
    723       3.7142      0.00000
    724       3.7143      0.00000
    725       3.7518      0.00000
    726       3.7519      0.00000
    727       3.7630      0.00000
    728       3.7633      0.00000
    729       3.7641      0.00000
    730       3.7656      0.00000
    731       3.7672      0.00000
    732       3.7674      0.00000
    733       3.7677      0.00000
    734       3.7693      0.00000
    735       3.7829      0.00000
    736       3.7830      0.00000
    737       3.7872      0.00000
    738       3.7873      0.00000
    739       3.8221      0.00000
    740       3.8229      0.00000
    741       3.8230      0.00000
    742       3.8230      0.00000
    743       3.8244      0.00000
    744       3.8262      0.00000
    745       3.8295      0.00000
    746       3.8322      0.00000
    747       3.8322      0.00000
    748       3.8328      0.00000
    749       3.8638      0.00000
    750       3.8675      0.00000
    751       3.9161      0.00000
    752       3.9187      0.00000
    753       3.9203      0.00000
    754       3.9209      0.00000
    755       3.9210      0.00000
    756       3.9799      0.00000
    757       6.9963      0.00000
    758       8.0575      0.00000
    759       8.0579      0.00000
    760       8.1436      0.00000
    761       8.1453      0.00000
    762       8.7574      0.00000
    763       8.7574      0.00000
    764       8.9538      0.00000
    765       8.9545      0.00000
    766       8.9560      0.00000
    767       8.9572      0.00000
    768       9.2237      0.00000
    769       9.2237      0.00000
    770       9.3956      0.00000
    771       9.3958      0.00000
    772       9.3987      0.00000
    773       9.3989      0.00000
    774       9.5399      0.00000
    775       9.5400      0.00000
    776       9.7503      0.00000
    777       9.7506      0.00000
    778       9.7520      0.00000
    779       9.7522      0.00000
    780       9.9586      0.00000
    781       9.9588      0.00000
    782       9.9591      0.00000
    783       9.9593      0.00000
    784      10.0709      0.00000
    785      10.0732      0.00000
    786      10.1084      0.00000
    787      10.1096      0.00000
    788      10.2763      0.00000
    789      10.2777      0.00000
    790      10.2785      0.00000
    791      10.2805      0.00000
    792      10.5799      0.00000
    793      10.5816      0.00000
    794      10.5827      0.00000
    795      10.5849      0.00000
    796      10.9459      0.00000
    797      10.9460      0.00000
    798      10.9478      0.00000
    799      10.9479      0.00000
    800      10.9733      0.00000
    801      11.0275      0.00000
    802      11.0329      0.00000
    803      11.0555      0.00000
    804      11.0565      0.00000
    805      11.0589      0.00000
    806      11.0595      0.00000
    807      11.0849      0.00000
    808      11.0852      0.00000
    809      11.0904      0.00000
    810      11.0908      0.00000
    811      11.1095      0.00000
    812      11.1096      0.00000
    813      11.1179      0.00000
    814      11.1180      0.00000
    815      11.1363      0.00000
    816      11.1374      0.00000
    817      11.1715      0.00000
    818      11.1743      0.00000
    819      11.2682      0.00000
    820      11.2763      0.00000
    821      11.2810      0.00000
    822      11.2852      0.00000
    823      11.3445      0.00000
    824      11.3533      0.00000
    825      11.3534      0.00000
    826      11.3768      0.00000
    827      11.3770      0.00000
    828      11.3791      0.00000
    829      11.3793      0.00000
    830      11.3964      0.00000
    831      11.3965      0.00000
    832      11.4377      0.00000
    833      11.4410      0.00000
    834      11.4470      0.00000
    835      11.4501      0.00000
    836      11.5615      0.00000
    837      11.5616      0.00000
    838      11.6109      0.00000
    839      11.6131      0.00000
    840      11.6392      0.00000
    841      11.6393      0.00000
    842      11.6417      0.00000
    843      11.6417      0.00000
    844      11.6727      0.00000
    845      11.6728      0.00000
    846      11.6777      0.00000
    847      11.6781      0.00000
    848      11.6826      0.00000
    849      11.6831      0.00000
    850      11.7574      0.00000
    851      11.7576      0.00000
    852      11.7588      0.00000
    853      11.7604      0.00000
    854      11.7759      0.00000
    855      11.8022      0.00000
    856      11.8023      0.00000
    857      11.8102      0.00000
    858      11.8106      0.00000
    859      11.8157      0.00000
    860      11.8190      0.00000
    861      11.8465      0.00000
    862      11.8470      0.00000
    863      11.8538      0.00000
    864      11.8540      0.00000
    865      11.8798      0.00000
    866      11.8832      0.00000
    867      11.8915      0.00000
    868      11.8958      0.00000
    869      11.9001      0.00000
    870      11.9013      0.00000
    871      11.9688      0.00000
    872      11.9950      0.00000
    873      11.9982      0.00000
    874      12.0696      0.00000
    875      12.0818      0.00000
    876      12.1834      0.00000
    877      12.1906      0.00000
    878      12.1946      0.00000
    879      12.2195      0.00000
    880      12.2199      0.00000
    881      12.2207      0.00000
    882      12.2209      0.00000
    883      12.2251      0.00000
    884      12.2297      0.00000
    885      12.2875      0.00000
    886      12.2877      0.00000
    887      12.4477      0.00000
    888      12.5145      0.00000
    889      12.5148      0.00000
    890      12.5360      0.00000
    891      12.5510      0.00000
    892      12.5586      0.00000
    893      12.5634      0.00000
    894      12.5660      0.00000
    895      12.6010      0.00000
    896      12.6059      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.686  -0.063  -0.101  -0.048  -0.149 -11.076  -0.060  -0.097
 -0.063 -10.961   0.035  -0.123  -0.024  -0.060 -11.342   0.034
 -0.101   0.035 -10.505   0.038   0.138  -0.097   0.034 -10.902
 -0.048  -0.123   0.038 -10.713   0.050  -0.046  -0.119   0.037
 -0.149  -0.024   0.138   0.050 -10.654  -0.144  -0.023   0.133
-11.076  -0.060  -0.097  -0.046  -0.144 -11.429  -0.058  -0.094
 -0.060 -11.342   0.034  -0.119  -0.023  -0.058 -11.686   0.033
 -0.097   0.034 -10.902   0.037   0.133  -0.094   0.033 -11.260
 -0.046  -0.119   0.037 -11.102   0.049  -0.045  -0.116   0.036
 -0.144  -0.023   0.133   0.049 -11.046  -0.140  -0.023   0.129
 -0.001   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.010   0.048   0.030  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.010  -0.014  -0.040  -0.014   0.043   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.028   0.223   0.104   0.093  -8.191   0.028   0.215
  0.028  -7.548  -0.033   0.005   0.024   0.028  -8.049  -0.032
  0.223  -0.033  -7.884  -0.004  -0.235   0.215  -0.032  -8.375
  0.104   0.005  -0.004  -7.590  -0.121   0.101   0.005  -0.004
  0.093   0.024  -0.235  -0.121  -7.704   0.091   0.024  -0.227
 -8.191   0.028   0.215   0.101   0.091  -8.645   0.027   0.208
  0.028  -8.049  -0.032   0.005   0.024   0.027  -8.507  -0.031
  0.215  -0.032  -8.375  -0.004  -0.227   0.208  -0.031  -8.824
  0.101   0.005  -0.004  -8.090  -0.117   0.097   0.005  -0.003
  0.091   0.024  -0.227  -0.117  -8.200   0.088   0.024  -0.220
  0.057  -0.015   0.004   0.023  -0.061   0.057  -0.015   0.004
  0.112  -0.030   0.008   0.045  -0.121   0.112  -0.030   0.008
 -0.008   0.027  -0.006  -0.008  -0.034  -0.006   0.025  -0.005
 -0.008  -0.012  -0.042   0.033   0.002  -0.007  -0.011  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.013   0.033  -0.008
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.013  -0.050
 -0.044  -0.010   0.011   0.042   0.037  -0.041  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.959  -0.247   2.056  -1.608   1.814  -9.304   0.303  -1.309   1.909  -1.205  -0.686   0.114  -0.693  -0.184  -0.977   0.106
 -0.247  10.812   0.349   0.017  -1.942   0.302  -8.505  -0.408   0.055   2.019   0.175  -0.035   0.777  -0.290  -0.035  -0.114
  2.056   0.349   9.155  -2.084  -2.434  -1.306  -0.409  -8.215   1.788   1.607   0.090  -0.065  -0.001  -1.297  -0.115   0.013
 -1.608   0.017  -2.084  10.108   0.547   1.911   0.053   1.785  -8.000  -0.819  -0.471   0.043   0.033   0.520   0.739  -0.006
  1.814  -1.942  -2.434   0.547   9.943  -1.206   2.017   1.612  -0.816  -8.399   0.710  -0.077  -1.051   0.222   0.243   0.166
 -9.304   0.302  -1.306   1.911  -1.206   8.914  -0.367   0.641  -2.214   0.695   0.734  -0.141   0.706   0.168   1.080  -0.105
  0.303  -8.505  -0.409   0.053   2.017  -0.367   7.519   0.478  -0.131  -2.113  -0.180   0.041  -0.812   0.312   0.047   0.128
 -1.309  -0.408  -8.215   1.785   1.612   0.641   0.478   8.459  -1.575  -0.862  -0.106   0.062   0.032   1.419   0.023  -0.014
  1.909   0.055   1.788  -8.000  -0.816  -2.214  -0.131  -1.575   7.187   1.097   0.512  -0.069  -0.020  -0.553  -0.797   0.003
 -1.205   2.019   1.607  -0.819  -8.399   0.695  -2.113  -0.862   1.097   8.095  -0.811   0.114   1.117  -0.194  -0.332  -0.185
 -0.686   0.175   0.090  -0.471   0.710   0.734  -0.180  -0.106   0.512  -0.811   3.293  -0.615   0.076   0.042  -0.071  -0.016
  0.114  -0.035  -0.065   0.043  -0.077  -0.141   0.041   0.062  -0.069   0.114  -0.615   0.143  -0.017  -0.004   0.012   0.003
 -0.693   0.777  -0.001   0.033  -1.051   0.706  -0.812   0.032  -0.020   1.117   0.076  -0.017   0.623  -0.023   0.074  -0.103
 -0.184  -0.290  -1.297   0.520   0.222   0.168   0.312   1.419  -0.553  -0.194   0.042  -0.004  -0.023   0.509   0.063   0.004
 -0.977  -0.035  -0.115   0.739   0.243   1.080   0.047   0.023  -0.797  -0.332  -0.071   0.012   0.074   0.063   0.438  -0.012
  0.106  -0.114   0.013  -0.006   0.166  -0.105   0.128  -0.014   0.003  -0.185  -0.016   0.003  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.072   0.017  -0.007   0.001   0.004  -0.087  -0.010  -0.001
  0.161  -0.005  -0.021  -0.118  -0.044  -0.190   0.001   0.025   0.136   0.066   0.017  -0.003  -0.012  -0.010  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.687  -0.002   2.710  -0.288   2.480  -5.098   0.029  -2.088   0.317  -1.973   0.013  -0.037  -0.316  -0.184  -0.196   0.036
 -0.002   9.215   0.068   0.165  -0.898   0.025  -6.241  -0.077  -0.115   0.773  -0.005   0.003   0.275  -0.105  -0.061  -0.014
  2.710   0.068   5.180  -1.936  -3.013  -2.094  -0.085  -3.167   1.600   2.313  -0.078  -0.025   0.027  -0.334  -0.212   0.006
 -0.288   0.165  -1.936   8.239  -0.090   0.321  -0.117   1.593  -5.474  -0.019  -0.080  -0.039   0.014   0.275   0.208  -0.007
  2.480  -0.898  -3.013  -0.090   6.971  -1.979   0.768   2.317  -0.014  -4.521   0.054   0.067  -0.344   0.180  -0.042   0.023
 -5.098   0.025  -2.094   0.321  -1.979   3.248  -0.034   1.643  -0.272   1.562  -0.025   0.030   0.226   0.139   0.120  -0.025
  0.029  -6.241  -0.085  -0.117   0.768  -0.034   4.123   0.070   0.080  -0.624   0.007  -0.002  -0.194   0.073   0.041   0.011
 -2.088  -0.077  -3.167   1.593   2.317   1.643   0.070   1.738  -1.280  -1.819   0.059   0.015  -0.027   0.217   0.181  -0.005
  0.317  -0.115   1.600  -5.474  -0.014  -0.272   0.080  -1.280   3.547   0.029   0.042   0.028  -0.013  -0.199  -0.141   0.005
 -1.973   0.773   2.313  -0.019  -4.521   1.562  -0.624  -1.819   0.029   2.794  -0.012  -0.050   0.237  -0.139   0.049  -0.017
  0.013  -0.005  -0.078  -0.080   0.054  -0.025   0.007   0.059   0.042  -0.012  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.003  -0.025  -0.039   0.067   0.030  -0.002   0.015   0.028  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.316   0.275   0.027   0.014  -0.344   0.226  -0.194  -0.027  -0.013   0.237  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.334   0.275   0.180   0.139   0.073   0.217  -0.199  -0.139   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.061  -0.212   0.208  -0.042   0.120   0.041   0.181  -0.141   0.049  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.005   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.007   0.021   0.002   0.001   0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.792   6.017   7.311
    2        0.501   0.790   6.015   7.306
    3        0.503   0.793   6.018   7.314
    4        0.502   0.791   6.016   7.309
    5        0.503   0.792   6.018   7.313
    6        0.503   0.794   6.019   7.317
    7        0.501   0.790   6.015   7.306
    8        0.501   0.790   6.015   7.306
    9        0.503   0.793   6.019   7.315
   10        0.501   0.789   6.015   7.305
   11        0.501   0.790   6.015   7.306
   12        0.503   0.793   6.019   7.315
   13        0.502   0.791   6.016   7.309
   14        0.503   0.793   6.018   7.313
   15        0.503   0.794   6.019   7.316
   16        0.502   0.792   6.017   7.311
   17        0.501   0.790   6.015   7.306
   18        0.502   0.792   6.018   7.313
   19        0.502   0.792   6.017   7.311
   20        0.501   0.790   6.015   7.306
   21        0.502   0.792   6.018   7.313
   22        0.502   0.791   6.016   7.309
   23        0.502   0.792   6.018   7.313
   24        0.503   0.794   6.019   7.317
   25        0.501   0.790   6.015   7.306
   26        0.501   0.790   6.015   7.306
   27        0.503   0.793   6.019   7.315
   28        0.501   0.790   6.015   7.306
   29        0.501   0.789   6.015   7.305
   30        0.503   0.793   6.019   7.315
   31        0.502   0.791   6.016   7.309
   32        0.503   0.793   6.018   7.313
   33        0.503   0.794   6.019   7.316
   34        0.502   0.792   6.017   7.312
   35        0.501   0.790   6.015   7.306
   36        0.503   0.793   6.018   7.313
   37        1.599   3.545   0.000   5.144
   38        1.600   3.540   0.000   5.140
   39        1.599   3.545   0.000   5.144
   40        1.600   3.541   0.000   5.140
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.598   3.560   0.000   5.158
   44        1.598   3.561   0.000   5.158
   45        1.599   3.545   0.000   5.144
   46        1.600   3.540   0.000   5.140
   47        1.599   3.544   0.000   5.143
   48        1.600   3.541   0.000   5.141
   49        1.598   3.561   0.000   5.159
   50        1.598   3.562   0.000   5.159
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.158
   53        1.599   3.544   0.000   5.143
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.561   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.159
   60        1.598   3.561   0.000   5.159
   61        1.599   3.544   0.000   5.142
   62        1.600   3.539   0.000   5.139
   63        1.599   3.544   0.000   5.143
   64        1.600   3.539   0.000   5.139
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.598   3.561   0.000   5.158
   68        1.598   3.560   0.000   5.158
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.540   0.000   5.139
   73        1.598   3.561   0.000   5.159
   74        1.598   3.561   0.000   5.158
   75        1.598   3.561   0.000   5.158
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.600   3.539   0.000   5.139
   79        1.599   3.543   0.000   5.142
   80        1.600   3.541   0.000   5.141
   81        1.598   3.561   0.000   5.158
   82        1.598   3.561   0.000   5.159
   83        1.598   3.560   0.000   5.158
   84        1.598   3.561   0.000   5.158
   85        1.599   3.544   0.000   5.143
   86        1.600   3.541   0.000   5.141
   87        1.599   3.545   0.000   5.144
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.598   3.561   0.000   5.158
   92        1.598   3.561   0.000   5.159
   93        1.599   3.545   0.000   5.143
   94        1.600   3.540   0.000   5.140
   95        1.599   3.544   0.000   5.143
   96        1.600   3.540   0.000   5.140
   97        1.598   3.561   0.000   5.159
   98        1.598   3.561   0.000   5.159
   99        1.598   3.561   0.000   5.159
  100        1.598   3.560   0.000   5.158
  101        1.599   3.544   0.000   5.143
  102        1.600   3.541   0.000   5.140
  103        1.599   3.545   0.000   5.144
  104        1.600   3.540   0.000   5.140
  105        1.598   3.562   0.000   5.159
  106        1.598   3.561   0.000   5.158
  107        1.598   3.560   0.000   5.158
  108        1.598   3.561   0.000   5.159
  109        1.599   3.546   0.000   5.144
  110        1.600   3.540   0.000   5.140
  111        1.599   3.545   0.000   5.143
  112        1.600   3.541   0.000   5.140
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.598   3.560   0.000   5.158
  116        1.598   3.560   0.000   5.158
  117        1.599   3.545   0.000   5.144
  118        1.600   3.540   0.000   5.140
  119        1.599   3.544   0.000   5.143
  120        1.600   3.541   0.000   5.141
  121        1.598   3.561   0.000   5.159
  122        1.598   3.562   0.000   5.159
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.158
  125        1.599   3.544   0.000   5.143
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.562   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.159
  132        1.598   3.561   0.000   5.159
  133        1.599   3.544   0.000   5.142
  134        1.600   3.539   0.000   5.139
  135        1.599   3.544   0.000   5.143
  136        1.600   3.539   0.000   5.139
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.598   3.561   0.000   5.159
  140        1.598   3.560   0.000   5.158
  141        1.599   3.545   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.539   0.000   5.139
  145        1.598   3.561   0.000   5.159
  146        1.598   3.560   0.000   5.158
  147        1.598   3.561   0.000   5.158
  148        1.598   3.561   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.600   3.539   0.000   5.139
  151        1.599   3.544   0.000   5.142
  152        1.600   3.541   0.000   5.141
  153        1.598   3.561   0.000   5.158
  154        1.598   3.561   0.000   5.159
  155        1.598   3.560   0.000   5.158
  156        1.598   3.561   0.000   5.158
  157        1.599   3.544   0.000   5.143
  158        1.600   3.541   0.000   5.140
  159        1.599   3.545   0.000   5.144
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.561   0.000   5.159
  163        1.598   3.561   0.000   5.158
  164        1.598   3.561   0.000   5.159
  165        1.599   3.545   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.544   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.561   0.000   5.159
  170        1.598   3.561   0.000   5.159
  171        1.598   3.561   0.000   5.159
  172        1.598   3.560   0.000   5.158
  173        1.599   3.544   0.000   5.143
  174        1.600   3.541   0.000   5.140
  175        1.599   3.546   0.000   5.144
  176        1.600   3.540   0.000   5.140
  177        1.598   3.562   0.000   5.159
  178        1.598   3.561   0.000   5.159
  179        1.598   3.560   0.000   5.158
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.021   0.000   1.680
  184        0.659   1.020   0.000   1.679
  185        0.659   1.019   0.000   1.677
  186        0.659   1.020   0.000   1.679
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.679
  193        0.659   1.020   0.000   1.679
  194        0.659   1.021   0.000   1.680
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.020   0.000   1.679
  198        0.659   1.021   0.000   1.681
  199        0.659   1.021   0.000   1.681
  200        0.659   1.020   0.000   1.679
  201        0.659   1.021   0.000   1.680
  202        0.659   1.020   0.000   1.679
  203        0.659   1.019   0.000   1.677
  204        0.659   1.020   0.000   1.679
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.681
  209        0.659   1.021   0.000   1.681
  210        0.659   1.020   0.000   1.679
  211        0.659   1.020   0.000   1.679
  212        0.659   1.021   0.000   1.680
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.677
  215        0.659   1.020   0.000   1.679
  216        0.659   1.021   0.000   1.681
--------------------------------------------------
tot        271.982 576.660 216.6081065.250



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.218   3.308
    2        0.021   0.069   3.222   3.312
    3        0.020   0.069   3.218   3.307
    4        0.021   0.069   3.220   3.310
    5        0.020   0.069   3.218   3.307
    6        0.021   0.069   3.217   3.306
    7        0.021   0.069   3.220   3.309
    8        0.021   0.069   3.221   3.310
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.220   3.309
   11        0.021   0.069   3.221   3.310
   12        0.021   0.069   3.216   3.305
   13        0.021   0.069   3.221   3.310
   14        0.020   0.069   3.218   3.307
   15        0.021   0.069   3.217   3.307
   16        0.020   0.069   3.218   3.308
   17        0.021   0.069   3.222   3.312
   18        0.020   0.069   3.218   3.308
   19        0.020   0.069   3.218   3.308
   20        0.021   0.069   3.223   3.312
   21        0.020   0.069   3.218   3.308
   22        0.021   0.069   3.220   3.310
   23        0.020   0.069   3.218   3.308
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.220   3.309
   26        0.021   0.069   3.221   3.310
   27        0.021   0.069   3.216   3.305
   28        0.021   0.069   3.220   3.309
   29        0.021   0.069   3.221   3.310
   30        0.021   0.069   3.216   3.305
   31        0.021   0.069   3.220   3.310
   32        0.020   0.069   3.218   3.307
   33        0.021   0.069   3.217   3.306
   34        0.020   0.069   3.218   3.307
   35        0.021   0.069   3.223   3.312
   36        0.020   0.069   3.218   3.307
   37        0.006   0.136   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.142
   40        0.006   0.117   0.000   0.123
   41        0.009   0.043   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.143
   46        0.006   0.117   0.000   0.123
   47        0.006   0.135   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.052
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.135   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.044   0.000   0.053
   58        0.009   0.044   0.000   0.052
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.142
   62        0.006   0.118   0.000   0.124
   63        0.006   0.136   0.000   0.143
   64        0.006   0.117   0.000   0.123
   65        0.009   0.044   0.000   0.052
   66        0.009   0.044   0.000   0.052
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.136   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.136   0.000   0.142
   72        0.006   0.118   0.000   0.123
   73        0.009   0.044   0.000   0.052
   74        0.009   0.044   0.000   0.053
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.136   0.000   0.142
   78        0.006   0.117   0.000   0.123
   79        0.006   0.136   0.000   0.142
   80        0.006   0.118   0.000   0.124
   81        0.009   0.044   0.000   0.053
   82        0.009   0.044   0.000   0.052
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.135   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.137   0.000   0.143
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.052
   90        0.009   0.044   0.000   0.052
   91        0.012   0.131   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.044   0.000   0.053
   98        0.009   0.044   0.000   0.053
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.135   0.000   0.142
  102        0.006   0.117   0.000   0.123
  103        0.006   0.136   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.044   0.000   0.053
  106        0.009   0.043   0.000   0.052
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.136   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.142
  112        0.006   0.117   0.000   0.123
  113        0.009   0.043   0.000   0.052
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.143
  118        0.006   0.117   0.000   0.123
  119        0.006   0.135   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.052
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.142
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.135   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.044   0.000   0.053
  130        0.009   0.044   0.000   0.052
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.142
  134        0.006   0.118   0.000   0.124
  135        0.006   0.136   0.000   0.143
  136        0.006   0.117   0.000   0.123
  137        0.009   0.044   0.000   0.052
  138        0.009   0.044   0.000   0.052
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.136   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.136   0.000   0.142
  144        0.006   0.117   0.000   0.123
  145        0.009   0.044   0.000   0.052
  146        0.009   0.044   0.000   0.053
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.136   0.000   0.142
  150        0.006   0.117   0.000   0.123
  151        0.006   0.136   0.000   0.142
  152        0.006   0.118   0.000   0.124
  153        0.009   0.044   0.000   0.053
  154        0.009   0.044   0.000   0.052
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.135   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.137   0.000   0.143
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.052
  162        0.009   0.044   0.000   0.052
  163        0.012   0.131   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.044   0.000   0.053
  170        0.009   0.044   0.000   0.053
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.135   0.000   0.142
  174        0.006   0.117   0.000   0.123
  175        0.006   0.136   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.044   0.000   0.053
  178        0.009   0.043   0.000   0.052
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.034
  189        0.010   0.024   0.000   0.034
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.034
  207        0.010   0.024   0.000   0.034
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.289  18.763 115.883 136.934

    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0162: real time      1.0171
    STRESS:  cpu time      7.3260: real time      7.3311
    FORCOR:  cpu time      1.1232: real time      1.1237
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.72692  3260.72692  3260.72692
  Ewald  -23338.43253-17278.68605-19461.87705    -0.40461     0.07945  1296.55117
  Hartree  8136.79088 10875.68672 10100.40899    -0.24684     0.07645   617.75828
  E(xc)   -6626.32797 -6634.28645 -6630.83504     0.00049     0.00129     2.90509
  Local   -3815.40787-12481.06013 -9577.78452     0.65142    -0.16309 -1956.39218
  n-local -2855.41375 -2776.12070 -2809.13722    -0.00677    -0.00554    -0.38216
  augment  2455.31797  2406.38802  2426.67683    -0.00059     0.00136    -3.47941
  Kinetic 22783.19087 22626.48638 22689.99760     0.01040     0.01456    42.73669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.44450    -0.86529    -1.82350     0.00350     0.00447    -0.30252
  in kB       0.26553    -0.51690    -1.08931     0.00209     0.00267    -0.18072
  external pressure =       -0.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.04
      direct lattice vectors                 reciprocal lattice vectors
    11.363329161 -0.000013257  0.455365088     0.088130945  0.000000115 -0.003208288
    -0.000021471 16.123653529 -0.000014025     0.000000070  0.062020683  0.000000051
     0.533672914 -0.000012649 14.659876085    -0.002737524  0.000000056  0.068313056

  length of vectors
    11.372449472 16.123653529 14.669586689     0.088189323  0.062020683  0.068367885


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.176E+02 0.193E+02   0.304E+02 -.170E+02 -.188E+02   0.215E+01 -.564E+00 -.516E+00   0.461E-04 0.122E-01 -.131E-02
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 -----------------------------------------------------------------------------------------------
   -.126E+03 0.504E-02 0.118E+03   -.140E-11 -.105E-11 0.560E-12   0.126E+03 0.124E-02 -.123E+03   -.895E-01 -.199E-03 0.170E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59071      3.60622      2.21467        -0.002835      0.059859     -0.008304
      4.51830      1.77235      4.76952        -0.015547     -0.046516      0.027996
      1.76694      3.60556      7.10059         0.028677      0.027843      0.009717
      4.69483      1.77234      9.65645        -0.009039     -0.052874      0.027286
      1.94576      3.60669     11.98629         0.028650      0.042938      0.029525
      4.87313      1.77320     14.54413        -0.001243     -0.030748      0.019779
      1.59024      8.97507      2.21176        -0.001299      0.007348      0.031662
      4.52058      7.14848      4.77090        -0.024289     -0.003507      0.008977
      1.76827      8.97354      7.09982         0.001082      0.034654      0.005605
      4.69808      7.14860      9.65560        -0.006828     -0.009218      0.032791
      1.94657      8.97499     11.98699        -0.022178      0.005191      0.007934
      4.87581      7.14992     14.54353         0.003621     -0.032130      0.008725
      1.58712     14.35159      2.21290        -0.008755      0.046384      0.027101
      4.51975     12.51688      4.77041         0.030305     -0.041802      0.026432
      1.76529     14.35060      7.10047         0.000704      0.029106      0.022107
      4.69849     12.51722      9.65851        -0.005030     -0.054606     -0.006206
      1.94446     14.35146     11.98586        -0.019869      0.044942      0.023649
      4.87462     12.51794     14.54420         0.030129     -0.027003      0.013425
      7.27229      3.60628      2.44242        -0.000501      0.057665     -0.009332
     10.20002      1.77230      4.99723        -0.018039     -0.045435      0.026094
      7.44861      3.60562      7.32825         0.028148      0.025475      0.011315
     10.37641      1.77230      9.88420        -0.006327     -0.051151      0.026000
      7.62739      3.60670     12.21392         0.030663      0.042886      0.030675
     10.55462      1.77314     14.77179         0.001432     -0.028635      0.020407
      7.27180      8.97510      2.43940         0.001118      0.004711      0.032220
     10.20214      7.14851      4.99870        -0.021207     -0.003134      0.004490
      7.44986      8.97350      7.32766         0.004261      0.035984      0.001287
     10.37956      7.14846      9.88332        -0.000246     -0.004799      0.032171
      7.62805      8.97508     12.21469        -0.016364      0.001348      0.007750
     10.55738      7.14990     14.77127         0.007492     -0.031738      0.005734
      7.26878     14.35147      2.44063        -0.007123      0.047199      0.027817
     10.20146     12.51693      4.99800         0.029390     -0.044093      0.029537
      7.44699     14.35064      7.32812        -0.001212      0.027947      0.022831
     10.38016     12.51730      9.88625        -0.003877     -0.058295     -0.009138
      7.62615     14.35154     12.21358        -0.019240      0.046000      0.024488
     10.55623     12.51791     14.77199         0.032004     -0.026018      0.010653
      1.48517      3.71737      3.99290         0.057824     -0.003557     -0.002407
      1.57757      1.86898      1.84423         0.007609      0.001460     -0.016244
      4.23379      1.65738      1.66138         0.021144     -0.019575      0.018192
      4.51530      3.51156      4.39936        -0.021827     -0.048761      0.000087
     11.36110      0.50997      4.61712        -0.023243      0.001053      0.018792
      2.75764      4.86290      1.83170        -0.009070     -0.019038      0.000712
      0.12992      4.21364      1.37853         0.027051      0.002037     -0.007230
      3.05386      1.17135      3.93287         0.040966      0.012295      0.006862
      1.66027      3.71383      8.87871         0.050564      0.003021      0.007748
      1.75646      1.86831      6.72772         0.004678      0.002705     -0.013993
      4.41236      1.65592      6.54851         0.017662     -0.024424     -0.024431
      4.69056      3.51131      9.28884        -0.023534     -0.036332     -0.002958
     11.53715      0.51015      9.50235        -0.014181     -0.002704      0.012838
      2.93472      4.86193      6.72005        -0.013790     -0.019503     -0.006631
      0.30738      4.21201      6.26524         0.004487      0.009810      0.007748
      3.23176      1.17296      8.81839         0.022752      0.004601      0.008298
      1.84161      3.71608     13.76553         0.018056      0.019824     -0.002745
      1.93496      1.86941     11.61511         0.005868     -0.001810     -0.010819
      4.59100      1.65528     11.43518         0.028670     -0.010169     -0.019933
      4.86998      3.51055     14.17405         0.008017      0.014908     -0.003512
     11.71495      0.51258     14.39083         0.011692     -0.035963      0.007824
      3.11368      4.86269     11.60453        -0.011676     -0.010075      0.005796
      0.48585      4.21331     11.15208         0.002547      0.009673      0.003820
      3.41141      1.17380     13.70646        -0.005272     -0.003343     -0.014225
      1.48382      9.08115      3.99244         0.018962      0.026023     -0.025930
      1.58070      7.23516      1.84448         0.003256      0.049997     -0.002937
      4.23563      7.04233      1.66212         0.021279     -0.024266      0.018006
      4.51002      8.88817      4.40113         0.013833     -0.045434      0.008499
     11.36809      5.88959      4.62230        -0.016733      0.007363      0.002927
      2.75551     10.23511      1.83539        -0.016424     -0.004174      0.005012
      0.13128      9.58747      1.37695         0.015950      0.005324      0.009751
      3.06114      6.53587      3.93458         0.037618     -0.000607     -0.006684
      1.66153      9.08112      8.87812         0.024642      0.023962      0.019256
      1.75799      7.23594      6.73251        -0.019963      0.005515     -0.018651
      4.41155      7.04183      6.55099         0.036615     -0.019507     -0.029257
      4.68859      8.88860      9.28819        -0.002761     -0.056722     -0.004391
     11.54498      5.88845      9.50683        -0.018387      0.003695      0.006547
      2.93405     10.23158      6.72333         0.001733      0.049173      0.003163
      0.31103      9.58644      6.26383        -0.002732      0.013303     -0.024133
      3.23872      6.53592      8.82092         0.022159     -0.003058      0.011213
      1.83754      9.08168     13.76703         0.037849      0.018647     -0.029335
      1.93597      7.23522     11.61745         0.012286      0.047596      0.008387
      4.59135      7.04247     11.43653         0.020132     -0.025580     -0.031915
      4.86575      8.88768     14.17608        -0.023754     -0.011154     -0.017971
     11.72358      5.89216     14.39469         0.000005     -0.053031      0.004962
      3.11242     10.23408     11.61077        -0.017391     -0.010125      0.001453
      0.48719      9.58749     11.15051         0.038427      0.000139     -0.004909
      3.41871      6.53675     13.70765        -0.003406     -0.013575     -0.019026
      1.48315     14.46832      3.99165         0.030318      0.009875     -0.020800
      1.58311     12.61245      1.84500        -0.023175      0.039667     -0.002197
      4.23446     12.40967      1.66274         0.049900     -0.004401      0.001616
      4.50892     14.25420      4.39931         0.005368      0.000560     -0.010550
     11.36951     11.26099      4.61623        -0.011568      0.006925      0.006728
      2.74796     15.61349      1.83115        -0.012150      0.003702      0.011984
      0.12413     14.95118      1.37480         0.023609     -0.003944      0.006610
      3.06002     11.91035      3.93599         0.000758     -0.011395      0.000572
      1.65996     14.46641      8.87777         0.016743      0.021429      0.017143
      1.76240     12.61306      6.73044         0.006273     -0.010900     -0.003356
      4.41545     12.40756      6.54952         0.021235     -0.019524     -0.001677
      4.68520     14.25461      9.28828         0.010292     -0.002549     -0.014990
     11.54695     11.26066      9.50321        -0.006798      0.019703     -0.000051
      2.92590     15.61103      6.71948         0.009513      0.037645      0.008806
      0.30369     14.95024      6.26284        -0.005644      0.003999     -0.015105
      3.23762     11.91003      8.82228         0.028352     -0.002480     -0.002803
      1.83830     14.46779     13.76466         0.017842      0.025549     -0.020417
      1.94153     12.61241     11.61520        -0.022701      0.046937      0.000277
      4.59292     12.40624     11.43686         0.059852      0.003923     -0.006100
      4.86427     14.25546     14.17183         0.004032     -0.007408     -0.013490
     11.72412     11.26149     14.39107        -0.016357      0.021056     -0.004166
      3.10566     15.61351     11.60569        -0.021479      0.005465      0.019697
      0.47992     14.95273     11.14930         0.041309     -0.011385      0.002746
      3.41492     11.91170     13.70885         0.006416     -0.009328      0.012105
      7.16675      3.71733      4.22066         0.060558     -0.004158     -0.003981
      7.25913      1.86893      2.07187         0.009464      0.002771     -0.014871
      9.91544      1.65735      1.88901         0.019303     -0.020519      0.020598
     10.19692      3.51149      4.62692        -0.019620     -0.047671      0.001456
      5.67945      0.50998      4.38944        -0.023980      0.000910      0.019368
      8.43931      4.86294      2.05939        -0.009798     -0.020972      0.001083
      5.81161      4.21358      1.60617         0.025777      0.002693     -0.007037
      8.73545      1.17130      4.16062         0.042168      0.012573      0.007568
      7.34193      3.71385      9.10658         0.050810      0.002703      0.003306
      7.43814      1.86816      6.95539         0.004744      0.007465     -0.013101
     10.09399      1.65589      6.77618         0.020177     -0.023646     -0.024601
     10.37221      3.51140      9.51649        -0.023340     -0.039574     -0.002385
      5.85541      0.51018      9.27467        -0.012312     -0.003308      0.011890
      8.61645      4.86206      6.94775        -0.015179     -0.023848     -0.006630
      5.98900      4.21206      6.49284         0.006908      0.008875      0.012374
      8.91346      1.17292      9.04605         0.022327      0.004375      0.008205
      7.52323      3.71610     13.99325         0.019254      0.019240     -0.005160
      7.61671      1.86932     11.84278         0.002539      0.002258     -0.011281
     10.27257      1.65527     11.66288         0.031415     -0.009005     -0.020280
     10.55158      3.51057     14.40175         0.009915      0.014916     -0.002809
      6.03335      0.51251     14.16328         0.011708     -0.032567      0.006871
      8.79537      4.86277     11.83220        -0.012428     -0.012878      0.006154
      6.16752      4.21336     11.37975         0.001681      0.009837      0.004693
      9.09311      1.17391     13.93414        -0.008717     -0.004807     -0.015855
      7.16547      9.08112      4.22009         0.018188      0.026070     -0.025666
      7.26231      7.23503      2.07208         0.003753      0.053552     -0.001773
      9.91724      7.04233      1.88965         0.022151     -0.024000      0.022071
     10.19171      8.88830      4.62876         0.013456     -0.048322      0.008959
      5.68636      5.88954      4.39475        -0.014784      0.008712      0.000545
      8.43726     10.23505      2.06307        -0.017290     -0.002975      0.005888
      5.81300      9.58748      1.60457         0.014301      0.005752      0.011083
      8.74280      6.53591      4.16223         0.037642     -0.000404     -0.005971
      7.34309      9.08120      9.10584         0.028798      0.021684      0.018582
      7.43981      7.23578      6.96018        -0.023798      0.010898     -0.018625
     10.09313      7.04176      6.77859         0.039825     -0.018096     -0.027216
     10.37014      8.88858      9.51584         0.000291     -0.057011     -0.002973
      5.86331      5.88849      9.27912        -0.017929      0.002949      0.006339
      8.61584     10.23153      6.95088        -0.001227      0.050091      0.006111
      5.99270      9.58638      6.49143        -0.002232      0.012845     -0.019316
      8.92054      6.53597      9.04855         0.018055     -0.004440      0.011396
      7.51908      9.08170     13.99475         0.041006      0.017102     -0.031194
      7.61766      7.23503     11.84507         0.012249      0.053766      0.009656
     10.27304      7.04246     11.66413         0.020980     -0.025462     -0.029139
     10.54738      8.88764     14.40371        -0.021884     -0.009613     -0.017200
      6.04189      5.89214     14.16704         0.000592     -0.052964      0.004373
      8.79415     10.23416     11.83844        -0.019861     -0.012071      0.002832
      6.16892      9.58747     11.37803         0.036590      0.000242     -0.000557
      9.10043      6.53681     13.93539        -0.005762     -0.014746     -0.021763
      7.16486     14.46829      4.21939         0.029923      0.009873     -0.020452
      7.26477     12.61239      2.07267        -0.021093      0.038028     -0.001429
      9.91614     12.40958      1.89034         0.050705     -0.003799      0.005133
     10.19064     14.25418      4.62703         0.002850      0.000957     -0.012228
      5.68783     11.26097      4.38851        -0.012272      0.004327      0.008080
      8.42961     15.61337      2.05879        -0.012061      0.007216      0.013559
      5.80587     14.95105      1.60263         0.021380     -0.002886      0.003782
      8.74174     11.91023      4.16357         0.001985     -0.010028      0.006407
      7.34159     14.46637      9.10543         0.017377      0.021457      0.017212
      7.44398     12.61315      6.95807         0.009695     -0.013946     -0.001998
     10.09722     12.40754      6.77720         0.019329     -0.019533     -0.002489
     10.36691     14.25448      9.51595         0.009413      0.001270     -0.015873
      5.86531     11.26053      9.27560        -0.007835      0.023277     -0.001189
      8.60750     15.61100      6.94721         0.011858      0.038984      0.008038
      5.98538     14.95023      6.49056        -0.006010      0.004019     -0.014386
      8.91935     11.91002      9.05011         0.025900     -0.003180     -0.008173
      7.52003     14.46779     13.99253         0.018828      0.025218     -0.023566
      7.62320     12.61238     11.84287        -0.022387      0.049682      0.001243
     10.27458     12.40621     11.66437         0.059934      0.004539     -0.001189
     10.54584     14.25541     14.39948         0.004560     -0.006715     -0.013563
      6.04244     11.26137     14.16342        -0.017192      0.025225     -0.005369
      8.78736     15.61367     11.83336        -0.022779      0.000321      0.019544
      6.16157     14.95280     11.37696         0.043125     -0.011905      0.004484
      9.09670     11.91167     13.93659         0.004456     -0.009621      0.010312
     11.50557      4.35651      5.12458        -0.048076      0.038089     -0.026803
      2.88769      1.02142      2.33699        -0.038693     -0.007065     -0.001868
     11.68210      4.35591     10.01137        -0.037667      0.041040     -0.026757
      3.06527      1.02006      7.22287        -0.025494      0.007132     -0.015011
     11.86134      4.35795     14.89684        -0.037737      0.028273     -0.013770
      3.24392      1.02212     12.11084        -0.030452     -0.013381     -0.014027
     11.50606      9.72975      5.12235        -0.031225     -0.035181     -0.003850
      2.89505      6.39391      2.33744        -0.040266      0.030100      0.014397
     11.68447      9.72969     10.00880        -0.041962     -0.030688      0.015739
      3.07080      6.39307      7.22445        -0.021245      0.032025      0.015731
     11.86009      9.73040     14.89583        -0.020281     -0.029291      0.011510
      3.25030      6.39374     12.11094        -0.033138      0.037357     -0.006742
     11.49945     15.10164      5.12253        -0.028786      0.010063     -0.010183
      2.89280     11.76754      2.33981        -0.035700     -0.033324     -0.022678
     11.67691     15.10236     10.00865        -0.033699      0.005320     -0.000297
      3.07200     11.76560      7.22547        -0.038103     -0.024925     -0.014131
     11.85463     15.10379     14.89445        -0.027208     -0.012758     -0.013055
      3.24988     11.76711     12.11288        -0.047143     -0.036810     -0.027090
      5.82394      4.35655      4.89688        -0.049493      0.036171     -0.026531
      8.56929      1.02141      2.56477        -0.038504     -0.009103     -0.005878
      6.00038      4.35595      9.78369        -0.036665      0.040316     -0.027105
      8.74703      1.02005      7.45053        -0.029403      0.006878     -0.014251
      6.17966      4.35793     14.66913        -0.036053      0.029423     -0.012633
      8.92557      1.02215     12.33853        -0.028947     -0.011647     -0.012539
      5.82438      9.72966      4.89476        -0.033458     -0.031491     -0.008711
      8.57675      6.39394      2.56513        -0.041027      0.028845      0.014803
      6.00282      9.72963      9.78112        -0.043078     -0.027488      0.014483
      8.75251      6.39313      7.45218        -0.020939      0.029119      0.014564
      6.17842      9.73040     14.66814        -0.022241     -0.031575      0.012539
      8.93207      6.39376     12.33865        -0.035355      0.037777     -0.006036
      5.81783     15.10163      4.89491        -0.031430      0.010061     -0.013230
      8.57458     11.76753      2.56759        -0.040480     -0.036157     -0.029744
      5.99531     15.10242      9.78096        -0.036223      0.003272     -0.000843
      8.75368     11.76566      7.45319        -0.038825     -0.026980     -0.014112
      6.17304     15.10383     14.66685        -0.027064     -0.016571     -0.009882
      8.93159     11.76721     12.34062        -0.048870     -0.037366     -0.027328
 -----------------------------------------------------------------------------------
    total drift:                               -0.154587      0.006084     -4.609752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.12016298 eV

  energy  without entropy=    -2068.12016298  energy(sigma->0) =    -2068.12016298

 d Force = 0.6319229E-02[ 0.459E-03, 0.122E-01]  d Energy = 0.8133791E-02-0.181E-02
 d Force =-0.5528664E+01[-0.553E+01,-0.553E+01]  d Ewald  =-0.8282258E+01 0.275E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8845: real time      2.8860


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.008134  1 .order   -0.007028   -0.015778    0.001722
  (g-gl).g = 0.217E-01      g.g   = 0.221E-01  gl.gl    = 0.246E-01
 g(Force)  = 0.186E-01   g(Stress)= 0.347E-02 ortho     =-0.118E-02
 gamma     =   0.88420
 trial     =   0.75081
 opt step  =   0.69616  (harmonic =   0.67695) maximal distance =0.00395790
 next E    = -2068.120225   (d E  =  -0.00820)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.0860
    FEWALD:  cpu time      0.0113: real time      0.0113
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23619.12 KBytes
  max/ min on nodes  :       5905.11       5904.64

    ORTHCH:  cpu time      0.8889: real time      0.8896
     LOOP+:  cpu time    119.2304: real time    119.4564


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1088: real time      1.1092
    SETDIJ:  cpu time      1.7608: real time      1.7614
     EDDAV:  cpu time     14.3941: real time     14.4079
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3766: real time      0.3766
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.6429: real time     17.6577

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.9278391E-04  (-0.4407139E-02)
 number of electron    1296.0000104 magnetization     144.0000024
 augmentation part      230.4138413 magnetization     101.0086717

 Broyden mixing:
  rms(total) = 0.10578E-01    rms(broyden)= 0.10511E-01
  rms(prec ) = 0.10854E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.83954602
  Ewald energy   TEWEN  =    -60078.69835243
  -Hartree energ DENC   =    -29113.13352123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08287767
  PAW double counting   =    190021.28649909  -190895.88414195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.91520433
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12026259 eV

  energy without entropy =    -2068.12026259  energy(sigma->0) =    -2068.12026259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1226: real time      1.1398
    SETDIJ:  cpu time      1.7649: real time      1.7656
    EDDIAG:  cpu time      2.4667: real time      2.4702
  RMM-DIIS:  cpu time      8.4143: real time      8.4214
    ORTHCH:  cpu time      0.7156: real time      0.7164
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3649: real time      0.3650
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.8511: real time     14.8805

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) : 0.1410764E-03  (-0.9011025E-04)
 number of electron    1296.0000104 magnetization     144.0000024
 augmentation part      230.4085599 magnetization     101.0110177

 Broyden mixing:
  rms(total) = 0.86758E-02    rms(broyden)= 0.86112E-02
  rms(prec ) = 0.88386E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5070
  0.5070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.83954602
  Ewald energy   TEWEN  =    -60078.69835243
  -Hartree energ DENC   =    -29112.76288534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.05050325
  PAW double counting   =    190024.63733550  -190899.25901914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.22928395
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12012152 eV

  energy without entropy =    -2068.12012152  energy(sigma->0) =    -2068.12012152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1250: real time      1.1395
    SETDIJ:  cpu time      1.7539: real time      1.7549
    EDDIAG:  cpu time      2.4362: real time      2.4381
  RMM-DIIS:  cpu time      6.2389: real time      6.2450
    ORTHCH:  cpu time      0.7620: real time      0.7621
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     12.3166: real time     12.3401

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.5486571E-04  (-0.2058771E-04)
 number of electron    1296.0000104 magnetization     144.0000024
 augmentation part      230.4085599 magnetization     101.0110177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.83954602
  Ewald energy   TEWEN  =    -60078.69835243
  -Hartree energ DENC   =    -29112.63358280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.05658265
  PAW double counting   =    190025.94975371  -190900.54300005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.39315804
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12017638 eV

  energy without entropy =    -2068.12017638  energy(sigma->0) =    -2068.12017638


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7174       2 -54.7186       3 -54.7169       4 -54.7195       5 -54.7171
       6 -54.7159       7 -54.7117       8 -54.7119       9 -54.7097      10 -54.7119
      11 -54.7116      12 -54.7099      13 -54.7192      14 -54.7163      15 -54.7150
      16 -54.7175      17 -54.7180      18 -54.7167      19 -54.7175      20 -54.7189
      21 -54.7171      22 -54.7195      23 -54.7173      24 -54.7153      25 -54.7114
      26 -54.7118      27 -54.7102      28 -54.7116      29 -54.7118      30 -54.7095
      31 -54.7188      32 -54.7169      33 -54.7150      34 -54.7173      35 -54.7184
      36 -54.7165      37 -76.9936      38 -76.9740      39 -77.0001      40 -76.9640
      41 -77.2608      42 -77.2518      43 -76.8908      44 -76.8877      45 -76.9932
      46 -76.9721      47 -76.9946      48 -76.9664      49 -77.2588      50 -77.2550
      51 -76.8995      52 -76.8928      53 -76.9905      54 -76.9749      55 -76.9954
      56 -76.9681      57 -77.2644      58 -77.2545      59 -76.9010      60 -76.8953
      61 -76.9827      62 -76.9576      63 -76.9901      64 -76.9575      65 -77.2471
      66 -77.2449      67 -76.8869      68 -76.8832      69 -76.9904      70 -76.9653
      71 -76.9853      72 -76.9574      73 -77.2445      74 -77.2478      75 -76.8894
      76 -76.8857      77 -76.9850      78 -76.9572      79 -76.9818      80 -76.9648
      81 -77.2476      82 -77.2466      83 -76.8829      84 -76.8902      85 -76.9951
      86 -76.9652      87 -76.9919      88 -76.9741      89 -77.2539      90 -77.2591
      91 -76.8925      92 -76.9005      93 -76.9990      94 -76.9665      95 -76.9905
      96 -76.9734      97 -77.2518      98 -77.2639      99 -76.8949     100 -76.8905
     101 -76.9950     102 -76.9638     103 -76.9930     104 -76.9710     105 -77.2540
     106 -77.2607     107 -76.8867     108 -76.8992     109 -76.9937     110 -76.9735
     111 -76.9998     112 -76.9643     113 -77.2601     114 -77.2514     115 -76.8913
     116 -76.8877     117 -76.9927     118 -76.9714     119 -76.9951     120 -76.9659
     121 -77.2592     122 -77.2549     123 -76.8994     124 -76.8931     125 -76.9904
     126 -76.9747     127 -76.9955     128 -76.9672     129 -77.2649     130 -77.2543
     131 -76.9014     132 -76.8960     133 -76.9824     134 -76.9567     135 -76.9906
     136 -76.9571     137 -77.2476     138 -77.2444     139 -76.8874     140 -76.8832
     141 -76.9914     142 -76.9653     143 -76.9860     144 -76.9565     145 -77.2451
     146 -77.2474     147 -76.8898     148 -76.8869     149 -76.9852     150 -76.9562
     151 -76.9821     152 -76.9645     153 -77.2481     154 -77.2460     155 -76.8840
     156 -76.8906     157 -76.9947     158 -76.9649     159 -76.9925     160 -76.9748
     161 -77.2534     162 -77.2588     163 -76.8927     164 -76.9007     165 -76.9989
     166 -76.9668     167 -76.9904     168 -76.9741     169 -77.2518     170 -77.2644
     171 -76.8951     172 -76.8905     173 -76.9947     174 -76.9637     175 -76.9937
     176 -76.9709     177 -77.2540     178 -77.2608     179 -76.8869     180 -76.8997
     181 -89.9316     182 -89.9409     183 -89.9333     184 -89.9424     185 -89.9410
     186 -89.9422     187 -89.9332     188 -89.9318     189 -89.9308     190 -89.9295
     191 -89.9291     192 -89.9326     193 -89.9414     194 -89.9330     195 -89.9411
     196 -89.9398     197 -89.9421     198 -89.9304     199 -89.9308     200 -89.9411
     201 -89.9335     202 -89.9422     203 -89.9410     204 -89.9416     205 -89.9333
     206 -89.9314     207 -89.9303     208 -89.9289     209 -89.9285     210 -89.9323
     211 -89.9412     212 -89.9329     213 -89.9410     214 -89.9407     215 -89.9421
     216 -89.9306



 E-fermi :   1.2036     XC(G=0): -10.3039     alpha+bet : -9.3208

 Fermi energy:         1.2035898865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7053      1.00000
      2     -19.5510      1.00000
      3     -19.5509      1.00000
      4     -19.5346      1.00000
      5     -19.5344      1.00000
      6     -19.4598      1.00000
      7     -19.4597      1.00000
      8     -19.4083      1.00000
      9     -19.4073      1.00000
     10     -19.4058      1.00000
     11     -19.4050      1.00000
     12     -19.4048      1.00000
     13     -19.4047      1.00000
     14     -19.3855      1.00000
     15     -19.3854      1.00000
     16     -19.3814      1.00000
     17     -19.3812      1.00000
     18     -19.3424      1.00000
     19     -19.3422      1.00000
     20     -19.3181      1.00000
     21     -19.3180      1.00000
     22     -19.3152      1.00000
     23     -19.3150      1.00000
     24     -19.2801      1.00000
     25     -19.2799      1.00000
     26     -19.2775      1.00000
     27     -19.2774      1.00000
     28     -19.2600      1.00000
     29     -19.2590      1.00000
     30     -19.2577      1.00000
     31     -19.2547      1.00000
     32     -19.2397      1.00000
     33     -19.2389      1.00000
     34     -19.2381      1.00000
     35     -19.2366      1.00000
     36     -19.1918      1.00000
     37     -18.3661      1.00000
     38     -18.3639      1.00000
     39     -18.3637      1.00000
     40     -18.3622      1.00000
     41     -18.3589      1.00000
     42     -18.3589      1.00000
     43     -18.2993      1.00000
     44     -18.2922      1.00000
     45     -18.2921      1.00000
     46     -18.2890      1.00000
     47     -18.2889      1.00000
     48     -18.2861      1.00000
     49     -18.2859      1.00000
     50     -18.2831      1.00000
     51     -18.2830      1.00000
     52     -18.2680      1.00000
     53     -18.2678      1.00000
     54     -18.2644      1.00000
     55     -18.2641      1.00000
     56     -18.2526      1.00000
     57     -18.2496      1.00000
     58     -18.2242      1.00000
     59     -18.2240      1.00000
     60     -18.2147      1.00000
     61     -18.2137      1.00000
     62     -18.2136      1.00000
     63     -18.2106      1.00000
     64     -18.1761      1.00000
     65     -18.1759      1.00000
     66     -18.1555      1.00000
     67     -18.1554      1.00000
     68     -18.1159      1.00000
     69     -18.1108      1.00000
     70     -18.0880      1.00000
     71     -18.0874      1.00000
     72     -18.0822      1.00000
     73     -18.0821      1.00000
     74     -18.0603      1.00000
     75     -18.0602      1.00000
     76     -18.0573      1.00000
     77     -18.0572      1.00000
     78     -18.0471      1.00000
     79     -18.0300      1.00000
     80     -18.0234      1.00000
     81     -18.0215      1.00000
     82     -18.0185      1.00000
     83     -18.0149      1.00000
     84     -18.0121      1.00000
     85     -18.0121      1.00000
     86     -18.0068      1.00000
     87     -18.0059      1.00000
     88     -18.0024      1.00000
     89     -18.0016      1.00000
     90     -17.9967      1.00000
     91     -17.9963      1.00000
     92     -17.9951      1.00000
     93     -17.9947      1.00000
     94     -17.9884      1.00000
     95     -17.9882      1.00000
     96     -17.9847      1.00000
     97     -17.9838      1.00000
     98     -17.9826      1.00000
     99     -17.9821      1.00000
    100     -17.9801      1.00000
    101     -17.9780      1.00000
    102     -17.9779      1.00000
    103     -17.9733      1.00000
    104     -17.9731      1.00000
    105     -17.9687      1.00000
    106     -17.9686      1.00000
    107     -17.9667      1.00000
    108     -17.9662      1.00000
    109     -17.9655      1.00000
    110     -17.9654      1.00000
    111     -17.9630      1.00000
    112     -17.9629      1.00000
    113     -17.9547      1.00000
    114     -17.9471      1.00000
    115     -17.9462      1.00000
    116     -17.9456      1.00000
    117     -17.9435      1.00000
    118     -17.9433      1.00000
    119     -17.9294      1.00000
    120     -17.9293      1.00000
    121     -17.9249      1.00000
    122     -17.9246      1.00000
    123     -17.9245      1.00000
    124     -17.9234      1.00000
    125     -17.9201      1.00000
    126     -17.9178      1.00000
    127     -17.9158      1.00000
    128     -17.9155      1.00000
    129     -17.9136      1.00000
    130     -17.9135      1.00000
    131     -17.9131      1.00000
    132     -17.9074      1.00000
    133     -17.9070      1.00000
    134     -17.9047      1.00000
    135     -17.8968      1.00000
    136     -17.8964      1.00000
    137     -17.8943      1.00000
    138     -17.8918      1.00000
    139     -17.8913      1.00000
    140     -17.8850      1.00000
    141     -17.8849      1.00000
    142     -17.8839      1.00000
    143     -17.8779      1.00000
    144     -17.8466      1.00000
    145      -6.8932      1.00000
    146      -6.8922      1.00000
    147      -6.8381      1.00000
    148      -6.8368      1.00000
    149      -6.8325      1.00000
    150      -6.8324      1.00000
    151      -6.8307      1.00000
    152      -6.7739      1.00000
    153      -6.7735      1.00000
    154      -6.7730      1.00000
    155      -6.7711      1.00000
    156      -6.7403      1.00000
    157      -6.7403      1.00000
    158      -6.7263      1.00000
    159      -6.7263      1.00000
    160      -6.7214      1.00000
    161      -6.7214      1.00000
    162      -6.7176      1.00000
    163      -6.7172      1.00000
    164      -6.7152      1.00000
    165      -6.7135      1.00000
    166      -6.7035      1.00000
    167      -6.7032      1.00000
    168      -6.6896      1.00000
    169      -6.6717      1.00000
    170      -6.6717      1.00000
    171      -6.6693      1.00000
    172      -6.6692      1.00000
    173      -6.6595      1.00000
    174      -6.6594      1.00000
    175      -6.5814      1.00000
    176      -6.5813      1.00000
    177      -6.5729      1.00000
    178      -6.5727      1.00000
    179      -6.5706      1.00000
    180      -6.5675      1.00000
    181      -5.6976      1.00000
    182      -5.6976      1.00000
    183      -5.6938      1.00000
    184      -5.6937      1.00000
    185      -5.6201      1.00000
    186      -5.6175      1.00000
    187      -5.5723      1.00000
    188      -5.5704      1.00000
    189      -5.5676      1.00000
    190      -5.5670      1.00000
    191      -5.5299      1.00000
    192      -5.5299      1.00000
    193      -5.4844      1.00000
    194      -5.4843      1.00000
    195      -5.4790      1.00000
    196      -5.4789      1.00000
    197      -5.4780      1.00000
    198      -5.4755      1.00000
    199      -5.4752      1.00000
    200      -5.4729      1.00000
    201      -5.4478      1.00000
    202      -5.4476      1.00000
    203      -5.4429      1.00000
    204      -5.4427      1.00000
    205      -5.4365      1.00000
    206      -5.4353      1.00000
    207      -5.4349      1.00000
    208      -5.4329      1.00000
    209      -5.4311      1.00000
    210      -5.4310      1.00000
    211      -5.4309      1.00000
    212      -5.4288      1.00000
    213      -5.4267      1.00000
    214      -5.4146      1.00000
    215      -5.4139      1.00000
    216      -5.4129      1.00000
    217      -5.4112      1.00000
    218      -5.4111      1.00000
    219      -5.4106      1.00000
    220      -5.3751      1.00000
    221      -5.3750      1.00000
    222      -5.3737      1.00000
    223      -5.3731      1.00000
    224      -5.3729      1.00000
    225      -5.3454      1.00000
    226      -5.3453      1.00000
    227      -5.3163      1.00000
    228      -5.3132      1.00000
    229      -5.3130      1.00000
    230      -5.3114      1.00000
    231      -5.3016      1.00000
    232      -5.2943      1.00000
    233      -5.2017      1.00000
    234      -5.1984      1.00000
    235      -5.1966      1.00000
    236      -5.1899      1.00000
    237      -5.1867      1.00000
    238      -5.1793      1.00000
    239      -5.1793      1.00000
    240      -5.1749      1.00000
    241      -5.1747      1.00000
    242      -5.1335      1.00000
    243      -5.1333      1.00000
    244      -5.1267      1.00000
    245      -5.1265      1.00000
    246      -5.0994      1.00000
    247      -5.0993      1.00000
    248      -5.0971      1.00000
    249      -5.0970      1.00000
    250      -5.0813      1.00000
    251      -5.0773      1.00000
    252      -5.0756      1.00000
    253      -5.0749      1.00000
    254      -5.0732      1.00000
    255      -5.0262      1.00000
    256      -5.0261      1.00000
    257      -5.0171      1.00000
    258      -5.0170      1.00000
    259      -4.9904      1.00000
    260      -4.9903      1.00000
    261      -4.9902      1.00000
    262      -4.9750      1.00000
    263      -4.9749      1.00000
    264      -4.9688      1.00000
    265      -4.9657      1.00000
    266      -4.9630      1.00000
    267      -4.9597      1.00000
    268      -4.9389      1.00000
    269      -4.9361      1.00000
    270      -4.9129      1.00000
    271      -4.9127      1.00000
    272      -4.9082      1.00000
    273      -4.9080      1.00000
    274      -4.9019      1.00000
    275      -4.9018      1.00000
    276      -4.8783      1.00000
    277      -4.8775      1.00000
    278      -4.8748      1.00000
    279      -4.8731      1.00000
    280      -4.8726      1.00000
    281      -4.8712      1.00000
    282      -4.8524      1.00000
    283      -4.8494      1.00000
    284      -4.7545      1.00000
    285      -4.7258      1.00000
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    287      -4.7215      1.00000
    288      -4.7214      1.00000
    289      -4.6286      1.00000
    290      -4.6278      1.00000
    291      -4.6248      1.00000
    292      -4.6227      1.00000
    293      -4.5799      1.00000
    294      -4.5798      1.00000
    295      -4.5779      1.00000
    296      -4.5778      1.00000
    297      -4.5427      1.00000
    298      -4.5351      1.00000
    299      -4.5097      1.00000
    300      -4.5094      1.00000
    301      -4.5062      1.00000
    302      -4.5061      1.00000
    303      -4.5018      1.00000
    304      -4.4998      1.00000
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    306      -4.4985      1.00000
    307      -4.4664      1.00000
    308      -4.4663      1.00000
    309      -4.4644      1.00000
    310      -4.4643      1.00000
    311      -4.4587      1.00000
    312      -4.4586      1.00000
    313      -4.3857      1.00000
    314      -4.3831      1.00000
    315      -4.3827      1.00000
    316      -4.3740      1.00000
    317      -4.3739      1.00000
    318      -4.3529      1.00000
    319      -4.3508      1.00000
    320      -4.3055      1.00000
    321      -4.3017      1.00000
    322      -4.2759      1.00000
    323      -4.2759      1.00000
    324      -4.2660      1.00000
    325      -4.2467      1.00000
    326      -4.2428      1.00000
    327      -4.1883      1.00000
    328      -4.1880      1.00000
    329      -4.1872      1.00000
    330      -4.1860      1.00000
    331      -4.1855      1.00000
    332      -4.1389      1.00000
    333      -4.1369      1.00000
    334      -4.1368      1.00000
    335      -4.1335      1.00000
    336      -4.1327      1.00000
    337      -4.1326      1.00000
    338      -4.1121      1.00000
    339      -4.1086      1.00000
    340      -4.1085      1.00000
    341      -4.0920      1.00000
    342      -4.0915      1.00000
    343      -4.0909      1.00000
    344      -4.0901      1.00000
    345      -4.0652      1.00000
    346      -4.0632      1.00000
    347      -4.0290      1.00000
    348      -4.0275      1.00000
    349      -3.9746      1.00000
    350      -3.9746      1.00000
    351      -3.9637      1.00000
    352      -3.9636      1.00000
    353      -3.9604      1.00000
    354      -3.9590      1.00000
    355      -3.9589      1.00000
    356      -3.9564      1.00000
    357      -3.9413      1.00000
    358      -3.9413      1.00000
    359      -3.9400      1.00000
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    896      12.2903      0.00000
 Fermi energy:         1.2035898865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4700      1.00000
      2     -19.3119      1.00000
      3     -19.3109      1.00000
      4     -19.2972      1.00000
      5     -19.2969      1.00000
      6     -19.2183      1.00000
      7     -19.2182      1.00000
      8     -19.1665      1.00000
      9     -19.1656      1.00000
     10     -19.1654      1.00000
     11     -19.1644      1.00000
     12     -19.1642      1.00000
     13     -19.1621      1.00000
     14     -19.1373      1.00000
     15     -19.1372      1.00000
     16     -19.1332      1.00000
     17     -19.1330      1.00000
     18     -19.1015      1.00000
     19     -19.1014      1.00000
     20     -19.0728      1.00000
     21     -19.0728      1.00000
     22     -19.0689      1.00000
     23     -19.0687      1.00000
     24     -19.0324      1.00000
     25     -19.0323      1.00000
     26     -19.0292      1.00000
     27     -19.0290      1.00000
     28     -19.0128      1.00000
     29     -19.0121      1.00000
     30     -18.9962      1.00000
     31     -18.9931      1.00000
     32     -18.9850      1.00000
     33     -18.9839      1.00000
     34     -18.9830      1.00000
     35     -18.9807      1.00000
     36     -18.9379      1.00000
     37     -18.1942      1.00000
     38     -18.1909      1.00000
     39     -18.1625      1.00000
     40     -18.1597      1.00000
     41     -18.1590      1.00000
     42     -18.1567      1.00000
     43     -18.0799      1.00000
     44     -18.0799      1.00000
     45     -18.0744      1.00000
     46     -18.0740      1.00000
     47     -18.0739      1.00000
     48     -18.0662      1.00000
     49     -18.0661      1.00000
     50     -18.0609      1.00000
     51     -18.0606      1.00000
     52     -18.0539      1.00000
     53     -18.0538      1.00000
     54     -18.0503      1.00000
     55     -18.0500      1.00000
     56     -18.0063      1.00000
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    646       3.1036      0.00000
    647       3.1536      0.00000
    648       3.1537      0.00000
    649       3.2249      0.00000
    650       3.2882      0.00000
    651       3.2895      0.00000
    652       3.2970      0.00000
    653       3.3031      0.00000
    654       3.3204      0.00000
    655       3.3205      0.00000
    656       3.3261      0.00000
    657       3.3262      0.00000
    658       3.3295      0.00000
    659       3.3296      0.00000
    660       3.3837      0.00000
    661       3.3838      0.00000
    662       3.3846      0.00000
    663       3.3847      0.00000
    664       3.3869      0.00000
    665       3.3879      0.00000
    666       3.3880      0.00000
    667       3.3885      0.00000
    668       3.3888      0.00000
    669       3.3903      0.00000
    670       3.4033      0.00000
    671       3.4241      0.00000
    672       3.4262      0.00000
    673       3.4311      0.00000
    674       3.4312      0.00000
    675       3.4326      0.00000
    676       3.4327      0.00000
    677       3.4561      0.00000
    678       3.4561      0.00000
    679       3.4580      0.00000
    680       3.4581      0.00000
    681       3.4646      0.00000
    682       3.4662      0.00000
    683       3.4687      0.00000
    684       3.4694      0.00000
    685       3.4704      0.00000
    686       3.4722      0.00000
    687       3.4727      0.00000
    688       3.4807      0.00000
    689       3.4810      0.00000
    690       3.4841      0.00000
    691       3.4844      0.00000
    692       3.4865      0.00000
    693       3.4866      0.00000
    694       3.5359      0.00000
    695       3.5405      0.00000
    696       3.5409      0.00000
    697       3.5683      0.00000
    698       3.5684      0.00000
    699       3.5693      0.00000
    700       3.5694      0.00000
    701       3.5771      0.00000
    702       3.5772      0.00000
    703       3.5953      0.00000
    704       3.5962      0.00000
    705       3.5966      0.00000
    706       3.5979      0.00000
    707       3.6019      0.00000
    708       3.6036      0.00000
    709       3.6222      0.00000
    710       3.6223      0.00000
    711       3.6237      0.00000
    712       3.6237      0.00000
    713       3.6353      0.00000
    714       3.6360      0.00000
    715       3.6963      0.00000
    716       3.6977      0.00000
    717       3.6979      0.00000
    718       3.6997      0.00000
    719       3.7060      0.00000
    720       3.7062      0.00000
    721       3.7084      0.00000
    722       3.7086      0.00000
    723       3.7145      0.00000
    724       3.7146      0.00000
    725       3.7525      0.00000
    726       3.7526      0.00000
    727       3.7639      0.00000
    728       3.7641      0.00000
    729       3.7651      0.00000
    730       3.7669      0.00000
    731       3.7673      0.00000
    732       3.7677      0.00000
    733       3.7680      0.00000
    734       3.7700      0.00000
    735       3.7837      0.00000
    736       3.7838      0.00000
    737       3.7876      0.00000
    738       3.7877      0.00000
    739       3.8230      0.00000
    740       3.8237      0.00000
    741       3.8237      0.00000
    742       3.8238      0.00000
    743       3.8244      0.00000
    744       3.8266      0.00000
    745       3.8305      0.00000
    746       3.8330      0.00000
    747       3.8330      0.00000
    748       3.8331      0.00000
    749       3.8649      0.00000
    750       3.8680      0.00000
    751       3.9165      0.00000
    752       3.9192      0.00000
    753       3.9206      0.00000
    754       3.9219      0.00000
    755       3.9223      0.00000
    756       3.9807      0.00000
    757       6.9967      0.00000
    758       8.0579      0.00000
    759       8.0585      0.00000
    760       8.1441      0.00000
    761       8.1457      0.00000
    762       8.7578      0.00000
    763       8.7579      0.00000
    764       8.9541      0.00000
    765       8.9552      0.00000
    766       8.9564      0.00000
    767       8.9578      0.00000
    768       9.2242      0.00000
    769       9.2242      0.00000
    770       9.3962      0.00000
    771       9.3964      0.00000
    772       9.3991      0.00000
    773       9.3993      0.00000
    774       9.5403      0.00000
    775       9.5404      0.00000
    776       9.7509      0.00000
    777       9.7511      0.00000
    778       9.7524      0.00000
    779       9.7526      0.00000
    780       9.9590      0.00000
    781       9.9591      0.00000
    782       9.9597      0.00000
    783       9.9598      0.00000
    784      10.0714      0.00000
    785      10.0737      0.00000
    786      10.1090      0.00000
    787      10.1105      0.00000
    788      10.2771      0.00000
    789      10.2779      0.00000
    790      10.2793      0.00000
    791      10.2809      0.00000
    792      10.5803      0.00000
    793      10.5822      0.00000
    794      10.5833      0.00000
    795      10.5856      0.00000
    796      10.9465      0.00000
    797      10.9466      0.00000
    798      10.9484      0.00000
    799      10.9485      0.00000
    800      10.9741      0.00000
    801      11.0279      0.00000
    802      11.0331      0.00000
    803      11.0559      0.00000
    804      11.0570      0.00000
    805      11.0593      0.00000
    806      11.0601      0.00000
    807      11.0856      0.00000
    808      11.0858      0.00000
    809      11.0910      0.00000
    810      11.0913      0.00000
    811      11.1100      0.00000
    812      11.1100      0.00000
    813      11.1184      0.00000
    814      11.1185      0.00000
    815      11.1369      0.00000
    816      11.1381      0.00000
    817      11.1720      0.00000
    818      11.1747      0.00000
    819      11.2685      0.00000
    820      11.2764      0.00000
    821      11.2810      0.00000
    822      11.2851      0.00000
    823      11.3449      0.00000
    824      11.3538      0.00000
    825      11.3539      0.00000
    826      11.3771      0.00000
    827      11.3773      0.00000
    828      11.3792      0.00000
    829      11.3793      0.00000
    830      11.3968      0.00000
    831      11.3970      0.00000
    832      11.4385      0.00000
    833      11.4416      0.00000
    834      11.4472      0.00000
    835      11.4500      0.00000
    836      11.5620      0.00000
    837      11.5621      0.00000
    838      11.6109      0.00000
    839      11.6136      0.00000
    840      11.6395      0.00000
    841      11.6396      0.00000
    842      11.6419      0.00000
    843      11.6419      0.00000
    844      11.6729      0.00000
    845      11.6730      0.00000
    846      11.6778      0.00000
    847      11.6789      0.00000
    848      11.6829      0.00000
    849      11.6831      0.00000
    850      11.7577      0.00000
    851      11.7579      0.00000
    852      11.7592      0.00000
    853      11.7608      0.00000
    854      11.7761      0.00000
    855      11.8027      0.00000
    856      11.8028      0.00000
    857      11.8104      0.00000
    858      11.8107      0.00000
    859      11.8155      0.00000
    860      11.8183      0.00000
    861      11.8467      0.00000
    862      11.8472      0.00000
    863      11.8536      0.00000
    864      11.8538      0.00000
    865      11.8804      0.00000
    866      11.8836      0.00000
    867      11.8919      0.00000
    868      11.8959      0.00000
    869      11.8998      0.00000
    870      11.9009      0.00000
    871      11.9685      0.00000
    872      11.9953      0.00000
    873      11.9982      0.00000
    874      12.0703      0.00000
    875      12.0820      0.00000
    876      12.1837      0.00000
    877      12.1905      0.00000
    878      12.1952      0.00000
    879      12.2200      0.00000
    880      12.2205      0.00000
    881      12.2211      0.00000
    882      12.2214      0.00000
    883      12.2259      0.00000
    884      12.2302      0.00000
    885      12.2879      0.00000
    886      12.2880      0.00000
    887      12.4480      0.00000
    888      12.5147      0.00000
    889      12.5149      0.00000
    890      12.5366      0.00000
    891      12.5502      0.00000
    892      12.5591      0.00000
    893      12.5635      0.00000
    894      12.5661      0.00000
    895      12.5997      0.00000
    896      12.6051      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.685  -0.063  -0.101  -0.048  -0.149 -11.075  -0.060  -0.097
 -0.063 -10.960   0.035  -0.123  -0.024  -0.060 -11.342   0.034
 -0.101   0.035 -10.505   0.038   0.138  -0.097   0.034 -10.901
 -0.048  -0.123   0.038 -10.712   0.049  -0.046  -0.120   0.037
 -0.149  -0.024   0.138   0.049 -10.654  -0.144  -0.023   0.133
-11.075  -0.060  -0.097  -0.046  -0.144 -11.428  -0.058  -0.094
 -0.060 -11.342   0.034  -0.120  -0.023  -0.058 -11.686   0.033
 -0.097   0.034 -10.901   0.037   0.133  -0.094   0.033 -11.259
 -0.046  -0.120   0.037 -11.102   0.048  -0.045  -0.116   0.036
 -0.144  -0.023   0.133   0.048 -11.046  -0.139  -0.023   0.129
 -0.001   0.000   0.004   0.007   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.048   0.030  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.011  -0.014  -0.040  -0.014   0.043   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.029   0.223   0.104   0.093  -8.190   0.028   0.216
  0.029  -7.547  -0.033   0.005   0.024   0.028  -8.048  -0.032
  0.223  -0.033  -7.884  -0.004  -0.235   0.216  -0.032  -8.375
  0.104   0.005  -0.004  -7.590  -0.121   0.101   0.005  -0.004
  0.093   0.024  -0.235  -0.121  -7.703   0.091   0.024  -0.227
 -8.190   0.028   0.216   0.101   0.091  -8.645   0.027   0.208
  0.028  -8.048  -0.032   0.005   0.024   0.027  -8.507  -0.031
  0.216  -0.032  -8.375  -0.004  -0.227   0.208  -0.031  -8.824
  0.101   0.005  -0.004  -8.090  -0.117   0.097   0.005  -0.003
  0.091   0.024  -0.227  -0.117  -8.199   0.088   0.024  -0.219
  0.057  -0.015   0.004   0.023  -0.061   0.057  -0.015   0.004
  0.112  -0.030   0.008   0.045  -0.121   0.112  -0.030   0.008
 -0.008   0.027  -0.006  -0.008  -0.034  -0.006   0.025  -0.006
 -0.008  -0.011  -0.042   0.033   0.002  -0.007  -0.010  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.015   0.036  -0.009  -0.010  -0.047  -0.013   0.033  -0.009
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.013  -0.050
 -0.044  -0.010   0.011   0.042   0.038  -0.041  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.956  -0.247   2.058  -1.610   1.814  -9.302   0.303  -1.310   1.912  -1.205  -0.688   0.114  -0.694  -0.184  -0.978   0.106
 -0.247  10.809   0.346   0.018  -1.943   0.301  -8.504  -0.406   0.055   2.020   0.176  -0.036   0.777  -0.291  -0.035  -0.114
  2.058   0.346   9.153  -2.084  -2.432  -1.307  -0.407  -8.214   1.788   1.606   0.090  -0.065  -0.000  -1.297  -0.115   0.013
 -1.610   0.018  -2.084  10.111   0.549   1.913   0.052   1.786  -8.003  -0.820  -0.471   0.043   0.033   0.521   0.739  -0.006
  1.814  -1.943  -2.432   0.549   9.948  -1.206   2.018   1.611  -0.817  -8.403   0.708  -0.077  -1.051   0.223   0.243   0.166
 -9.302   0.301  -1.307   1.913  -1.206   8.914  -0.367   0.641  -2.217   0.695   0.736  -0.141   0.707   0.168   1.081  -0.105
  0.303  -8.504  -0.407   0.052   2.018  -0.367   7.518   0.476  -0.131  -2.113  -0.182   0.042  -0.812   0.312   0.047   0.128
 -1.310  -0.406  -8.214   1.786   1.611   0.641   0.476   8.459  -1.575  -0.861  -0.105   0.062   0.031   1.419   0.023  -0.014
  1.912   0.055   1.788  -8.003  -0.817  -2.217  -0.131  -1.575   7.191   1.098   0.512  -0.069  -0.020  -0.553  -0.798   0.003
 -1.205   2.020   1.606  -0.820  -8.403   0.695  -2.113  -0.861   1.098   8.099  -0.809   0.113   1.117  -0.195  -0.332  -0.185
 -0.688   0.176   0.090  -0.471   0.708   0.736  -0.182  -0.105   0.512  -0.809   3.294  -0.615   0.077   0.042  -0.070  -0.017
  0.114  -0.036  -0.065   0.043  -0.077  -0.141   0.042   0.062  -0.069   0.113  -0.615   0.143  -0.018  -0.004   0.012   0.003
 -0.694   0.777  -0.000   0.033  -1.051   0.707  -0.812   0.031  -0.020   1.117   0.077  -0.018   0.623  -0.023   0.074  -0.103
 -0.184  -0.291  -1.297   0.521   0.223   0.168   0.312   1.419  -0.553  -0.195   0.042  -0.004  -0.023   0.509   0.063   0.004
 -0.978  -0.035  -0.115   0.739   0.243   1.081   0.047   0.023  -0.798  -0.332  -0.070   0.012   0.074   0.063   0.438  -0.012
  0.106  -0.114   0.013  -0.006   0.166  -0.105   0.128  -0.014   0.003  -0.185  -0.017   0.003  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.072   0.017  -0.007   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.021  -0.118  -0.044  -0.190   0.001   0.025   0.136   0.066   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.681  -0.002   2.713  -0.289   2.479  -5.093   0.028  -2.090   0.318  -1.972   0.013  -0.037  -0.316  -0.184  -0.196   0.036
 -0.002   9.211   0.065   0.165  -0.899   0.025  -6.238  -0.075  -0.115   0.774  -0.004   0.002   0.275  -0.105  -0.061  -0.014
  2.713   0.065   5.175  -1.936  -3.012  -2.096  -0.082  -3.163   1.600   2.312  -0.078  -0.025   0.026  -0.334  -0.212   0.006
 -0.289   0.165  -1.936   8.239  -0.088   0.322  -0.117   1.593  -5.474  -0.020  -0.081  -0.038   0.014   0.276   0.208  -0.007
  2.479  -0.899  -3.012  -0.088   6.976  -1.978   0.769   2.316  -0.015  -4.525   0.054   0.067  -0.344   0.180  -0.042   0.023
 -5.093   0.025  -2.096   0.322  -1.978   3.244  -0.034   1.645  -0.272   1.561  -0.025   0.030   0.226   0.139   0.120  -0.025
  0.028  -6.238  -0.082  -0.117   0.769  -0.034   4.120   0.068   0.081  -0.625   0.007  -0.002  -0.194   0.073   0.041   0.011
 -2.090  -0.075  -3.163   1.593   2.316   1.645   0.068   1.735  -1.280  -1.818   0.060   0.015  -0.027   0.217   0.181  -0.005
  0.318  -0.115   1.600  -5.474  -0.015  -0.272   0.081  -1.280   3.547   0.029   0.043   0.027  -0.013  -0.199  -0.141   0.005
 -1.972   0.774   2.312  -0.020  -4.525   1.561  -0.625  -1.818   0.029   2.796  -0.012  -0.050   0.237  -0.139   0.049  -0.017
  0.013  -0.004  -0.078  -0.081   0.054  -0.025   0.007   0.060   0.043  -0.012  -0.101   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.002  -0.025  -0.038   0.067   0.030  -0.002   0.015   0.027  -0.050   0.060  -0.013   0.001   0.002  -0.000  -0.000
 -0.316   0.275   0.026   0.014  -0.344   0.226  -0.194  -0.027  -0.013   0.237  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.334   0.276   0.180   0.139   0.073   0.217  -0.199  -0.139   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.061  -0.212   0.208  -0.042   0.120   0.041   0.181  -0.141   0.049  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.006   0.001   0.008  -0.001  -0.009  -0.005   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.007   0.021   0.002   0.001   0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.792   6.017   7.312
    2        0.501   0.790   6.015   7.307
    3        0.503   0.793   6.018   7.313
    4        0.502   0.791   6.016   7.310
    5        0.503   0.793   6.018   7.313
    6        0.503   0.794   6.019   7.316
    7        0.501   0.790   6.016   7.307
    8        0.501   0.790   6.015   7.307
    9        0.503   0.793   6.018   7.314
   10        0.501   0.790   6.015   7.306
   11        0.501   0.790   6.015   7.306
   12        0.503   0.793   6.018   7.314
   13        0.502   0.791   6.016   7.309
   14        0.503   0.793   6.018   7.313
   15        0.503   0.794   6.018   7.315
   16        0.502   0.792   6.017   7.312
   17        0.501   0.790   6.016   7.307
   18        0.502   0.792   6.018   7.313
   19        0.502   0.792   6.017   7.312
   20        0.501   0.790   6.015   7.307
   21        0.503   0.792   6.018   7.313
   22        0.502   0.791   6.016   7.309
   23        0.503   0.792   6.018   7.313
   24        0.503   0.794   6.019   7.316
   25        0.501   0.790   6.016   7.307
   26        0.501   0.790   6.015   7.306
   27        0.503   0.793   6.018   7.314
   28        0.501   0.790   6.015   7.306
   29        0.501   0.790   6.015   7.306
   30        0.503   0.793   6.018   7.314
   31        0.502   0.791   6.016   7.309
   32        0.503   0.793   6.018   7.313
   33        0.503   0.794   6.018   7.316
   34        0.502   0.792   6.018   7.312
   35        0.501   0.790   6.015   7.307
   36        0.503   0.793   6.018   7.313
   37        1.599   3.545   0.000   5.144
   38        1.600   3.540   0.000   5.140
   39        1.599   3.545   0.000   5.143
   40        1.600   3.541   0.000   5.140
   41        1.598   3.561   0.000   5.159
   42        1.598   3.561   0.000   5.159
   43        1.598   3.560   0.000   5.158
   44        1.598   3.560   0.000   5.158
   45        1.599   3.545   0.000   5.144
   46        1.600   3.540   0.000   5.140
   47        1.599   3.544   0.000   5.143
   48        1.600   3.541   0.000   5.141
   49        1.598   3.561   0.000   5.159
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.158
   53        1.599   3.544   0.000   5.143
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.562   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.159
   60        1.598   3.561   0.000   5.159
   61        1.599   3.543   0.000   5.142
   62        1.600   3.539   0.000   5.139
   63        1.599   3.544   0.000   5.143
   64        1.600   3.539   0.000   5.139
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.598   3.561   0.000   5.158
   68        1.598   3.560   0.000   5.158
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.540   0.000   5.139
   73        1.598   3.561   0.000   5.159
   74        1.598   3.561   0.000   5.159
   75        1.598   3.561   0.000   5.158
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.143
   78        1.600   3.539   0.000   5.139
   79        1.599   3.543   0.000   5.142
   80        1.600   3.541   0.000   5.141
   81        1.598   3.561   0.000   5.158
   82        1.598   3.561   0.000   5.159
   83        1.598   3.560   0.000   5.158
   84        1.598   3.561   0.000   5.158
   85        1.599   3.544   0.000   5.143
   86        1.600   3.541   0.000   5.141
   87        1.599   3.545   0.000   5.144
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.561   0.000   5.159
   91        1.598   3.561   0.000   5.158
   92        1.598   3.561   0.000   5.159
   93        1.599   3.545   0.000   5.143
   94        1.600   3.541   0.000   5.140
   95        1.599   3.544   0.000   5.143
   96        1.600   3.540   0.000   5.140
   97        1.598   3.561   0.000   5.159
   98        1.598   3.562   0.000   5.159
   99        1.598   3.561   0.000   5.159
  100        1.598   3.560   0.000   5.158
  101        1.599   3.544   0.000   5.143
  102        1.600   3.541   0.000   5.140
  103        1.599   3.545   0.000   5.144
  104        1.600   3.540   0.000   5.140
  105        1.598   3.562   0.000   5.159
  106        1.598   3.561   0.000   5.158
  107        1.598   3.560   0.000   5.158
  108        1.598   3.561   0.000   5.159
  109        1.599   3.545   0.000   5.144
  110        1.600   3.540   0.000   5.140
  111        1.599   3.545   0.000   5.143
  112        1.600   3.540   0.000   5.140
  113        1.598   3.561   0.000   5.159
  114        1.598   3.561   0.000   5.159
  115        1.598   3.560   0.000   5.158
  116        1.598   3.560   0.000   5.158
  117        1.599   3.545   0.000   5.144
  118        1.600   3.540   0.000   5.140
  119        1.599   3.544   0.000   5.143
  120        1.600   3.541   0.000   5.141
  121        1.598   3.561   0.000   5.159
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.158
  125        1.599   3.544   0.000   5.143
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.562   0.000   5.160
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.159
  132        1.598   3.561   0.000   5.159
  133        1.599   3.543   0.000   5.142
  134        1.600   3.539   0.000   5.139
  135        1.599   3.544   0.000   5.143
  136        1.600   3.539   0.000   5.139
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.598   3.561   0.000   5.158
  140        1.598   3.560   0.000   5.158
  141        1.599   3.545   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.539   0.000   5.139
  145        1.598   3.561   0.000   5.159
  146        1.598   3.561   0.000   5.158
  147        1.598   3.561   0.000   5.158
  148        1.598   3.561   0.000   5.158
  149        1.599   3.544   0.000   5.143
  150        1.600   3.539   0.000   5.139
  151        1.599   3.543   0.000   5.142
  152        1.600   3.541   0.000   5.141
  153        1.598   3.561   0.000   5.159
  154        1.598   3.561   0.000   5.159
  155        1.598   3.560   0.000   5.158
  156        1.598   3.561   0.000   5.158
  157        1.599   3.544   0.000   5.143
  158        1.600   3.541   0.000   5.140
  159        1.599   3.545   0.000   5.144
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.561   0.000   5.159
  163        1.598   3.561   0.000   5.158
  164        1.598   3.561   0.000   5.159
  165        1.599   3.545   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.544   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.562   0.000   5.159
  170        1.598   3.562   0.000   5.159
  171        1.598   3.561   0.000   5.159
  172        1.598   3.560   0.000   5.158
  173        1.599   3.544   0.000   5.143
  174        1.600   3.541   0.000   5.140
  175        1.599   3.545   0.000   5.144
  176        1.600   3.540   0.000   5.140
  177        1.598   3.562   0.000   5.160
  178        1.598   3.561   0.000   5.159
  179        1.598   3.560   0.000   5.158
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.021   0.000   1.680
  184        0.659   1.020   0.000   1.679
  185        0.659   1.019   0.000   1.678
  186        0.659   1.020   0.000   1.679
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.679
  193        0.659   1.020   0.000   1.679
  194        0.659   1.021   0.000   1.680
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.020   0.000   1.679
  198        0.659   1.021   0.000   1.681
  199        0.659   1.021   0.000   1.681
  200        0.659   1.020   0.000   1.679
  201        0.659   1.021   0.000   1.680
  202        0.659   1.020   0.000   1.679
  203        0.659   1.019   0.000   1.678
  204        0.659   1.020   0.000   1.679
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.681
  209        0.659   1.021   0.000   1.681
  210        0.659   1.020   0.000   1.679
  211        0.659   1.020   0.000   1.679
  212        0.659   1.021   0.000   1.680
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.678
  215        0.659   1.020   0.000   1.679
  216        0.659   1.021   0.000   1.681
--------------------------------------------------
tot        271.984 576.666 216.6111065.261



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.020   0.069   3.218   3.308
    2        0.021   0.069   3.222   3.311
    3        0.020   0.069   3.218   3.307
    4        0.021   0.069   3.220   3.309
    5        0.020   0.069   3.218   3.307
    6        0.021   0.069   3.217   3.307
    7        0.021   0.069   3.220   3.309
    8        0.021   0.069   3.220   3.310
    9        0.021   0.069   3.216   3.305
   10        0.021   0.069   3.220   3.309
   11        0.021   0.069   3.220   3.310
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.220   3.310
   14        0.020   0.069   3.218   3.307
   15        0.021   0.069   3.217   3.307
   16        0.020   0.069   3.218   3.307
   17        0.021   0.069   3.222   3.311
   18        0.020   0.069   3.218   3.308
   19        0.020   0.069   3.218   3.308
   20        0.021   0.069   3.222   3.311
   21        0.020   0.069   3.218   3.308
   22        0.021   0.069   3.220   3.310
   23        0.020   0.069   3.218   3.308
   24        0.021   0.069   3.217   3.307
   25        0.021   0.069   3.220   3.309
   26        0.021   0.069   3.221   3.310
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.220   3.309
   29        0.021   0.069   3.221   3.310
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.220   3.310
   32        0.020   0.069   3.218   3.307
   33        0.021   0.069   3.217   3.307
   34        0.020   0.069   3.218   3.307
   35        0.021   0.069   3.222   3.312
   36        0.020   0.069   3.218   3.308
   37        0.006   0.136   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.142
   40        0.006   0.117   0.000   0.123
   41        0.009   0.043   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.143
   46        0.006   0.117   0.000   0.123
   47        0.006   0.135   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.052
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.135   0.000   0.142
   56        0.006   0.117   0.000   0.123
   57        0.009   0.044   0.000   0.053
   58        0.009   0.044   0.000   0.052
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.142
   62        0.006   0.118   0.000   0.124
   63        0.006   0.136   0.000   0.143
   64        0.006   0.117   0.000   0.123
   65        0.009   0.044   0.000   0.052
   66        0.009   0.044   0.000   0.052
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.136   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.136   0.000   0.142
   72        0.006   0.118   0.000   0.124
   73        0.009   0.044   0.000   0.052
   74        0.009   0.044   0.000   0.053
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.136   0.000   0.142
   78        0.006   0.117   0.000   0.123
   79        0.006   0.136   0.000   0.142
   80        0.006   0.118   0.000   0.124
   81        0.009   0.044   0.000   0.053
   82        0.009   0.044   0.000   0.052
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.135   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.137   0.000   0.143
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.052
   90        0.009   0.044   0.000   0.052
   91        0.012   0.131   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.117   0.000   0.123
   95        0.006   0.137   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.044   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.135   0.000   0.142
  102        0.006   0.117   0.000   0.123
  103        0.006   0.136   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.044   0.000   0.053
  106        0.009   0.043   0.000   0.051
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.136   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.142
  112        0.006   0.117   0.000   0.123
  113        0.009   0.043   0.000   0.052
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.143
  118        0.006   0.117   0.000   0.123
  119        0.006   0.135   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.052
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.135   0.000   0.142
  128        0.006   0.117   0.000   0.123
  129        0.009   0.044   0.000   0.053
  130        0.009   0.044   0.000   0.052
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.142
  134        0.006   0.118   0.000   0.124
  135        0.006   0.136   0.000   0.143
  136        0.006   0.117   0.000   0.123
  137        0.009   0.044   0.000   0.052
  138        0.009   0.044   0.000   0.052
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.136   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.136   0.000   0.142
  144        0.006   0.118   0.000   0.124
  145        0.009   0.044   0.000   0.052
  146        0.009   0.044   0.000   0.053
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.136   0.000   0.142
  150        0.006   0.117   0.000   0.123
  151        0.006   0.136   0.000   0.142
  152        0.006   0.118   0.000   0.124
  153        0.009   0.044   0.000   0.053
  154        0.009   0.044   0.000   0.052
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.135   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.137   0.000   0.143
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.052
  162        0.009   0.044   0.000   0.052
  163        0.012   0.131   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.117   0.000   0.123
  167        0.006   0.137   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.044   0.000   0.053
  170        0.009   0.044   0.000   0.053
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.135   0.000   0.142
  174        0.006   0.117   0.000   0.123
  175        0.006   0.136   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.044   0.000   0.053
  178        0.009   0.043   0.000   0.051
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.034
  189        0.010   0.024   0.000   0.034
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.034
  207        0.010   0.024   0.000   0.034
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.289  18.762 115.882 136.933

    CHARGE:  cpu time      0.1185: real time      0.1185
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0221: real time      1.0225
    STRESS:  cpu time      7.2857: real time      7.2917
    FORCOR:  cpu time      1.1229: real time      1.1234
    FORHAR:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.83955  3260.83955  3260.83955
  Ewald  -23337.35746-17278.49627-19463.74145    -0.41320     0.07784  1295.63176
  Hartree  8137.37560 10875.86128 10099.42034    -0.24939     0.07624   617.38047
  E(xc)   -6626.32125 -6634.34880 -6630.87736     0.00051     0.00121     2.86469
  Local   -3816.97263-12481.67615 -9574.94189     0.66167    -0.16159 -1955.39175
  n-local -2855.19330 -2775.82872 -2808.93334    -0.00285    -0.00464    -0.33823
  augment  2455.34364  2406.36786  2426.63931    -0.00048     0.00127    -3.47719
  Kinetic 22783.19016 22626.56902 22690.00642     0.01102     0.01482    42.93449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90431    -0.71224    -1.58842     0.00729     0.00514    -0.39576
  in kB       0.54023    -0.42549    -0.94891     0.00436     0.00307    -0.23642
  external pressure =       -0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2681.95
      direct lattice vectors                 reciprocal lattice vectors
    11.363934842 -0.000013383  0.454801055     0.088125922  0.000000115 -0.003204106
    -0.000021576 16.122661950 -0.000015897     0.000000071  0.062024497  0.000000058
     0.532991651 -0.000014353 14.659435622    -0.002734059  0.000000064  0.068314856

  length of vectors
    11.373032097 16.122661950 14.669121748     0.088184150  0.062024497  0.068369544


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.176E+02 0.192E+02   0.304E+02 -.171E+02 -.188E+02   0.214E+01 -.563E+00 -.517E+00   -.210E-02 0.448E-02 0.245E-02
   -.324E+02 -.161E+02 0.192E+02   0.304E+02 0.155E+02 -.187E+02   0.213E+01 0.538E+00 -.481E+00   0.891E-03 0.164E-02 0.441E-02
   -.327E+02 0.178E+02 0.191E+02   0.306E+02 -.173E+02 -.186E+02   0.215E+01 -.555E+00 -.513E+00   0.233E-02 -.153E-03 0.408E-02
   -.325E+02 -.159E+02 0.191E+02   0.305E+02 0.154E+02 -.187E+02   0.213E+01 0.542E+00 -.472E+00   -.848E-03 -.168E-02 -.991E-03
   -.324E+02 0.177E+02 0.187E+02   0.304E+02 -.171E+02 -.182E+02   0.214E+01 -.554E+00 -.510E+00   0.370E-02 0.232E-02 0.686E-02
   -.326E+02 -.162E+02 0.190E+02   0.306E+02 0.157E+02 -.185E+02   0.212E+01 0.534E+00 -.469E+00   0.599E-02 0.329E-02 -.112E-02
   -.323E+02 0.165E+02 0.193E+02   0.302E+02 -.160E+02 -.188E+02   0.214E+01 -.583E+00 -.524E+00   0.206E-02 -.331E-02 0.358E-02
   -.321E+02 -.166E+02 0.196E+02   0.300E+02 0.160E+02 -.191E+02   0.213E+01 0.583E+00 -.524E+00   0.204E-02 0.538E-02 0.375E-02
   -.320E+02 0.161E+02 0.197E+02   0.300E+02 -.155E+02 -.193E+02   0.213E+01 -.575E+00 -.522E+00   0.365E-02 -.234E-02 0.326E-03
   -.322E+02 -.166E+02 0.193E+02   0.302E+02 0.160E+02 -.188E+02   0.214E+01 0.584E+00 -.525E+00   0.130E-02 0.315E-02 0.358E-02
   -.321E+02 0.165E+02 0.196E+02   0.301E+02 -.159E+02 -.192E+02   0.214E+01 -.584E+00 -.524E+00   0.216E-02 -.531E-02 0.329E-02
   -.320E+02 -.162E+02 0.197E+02   0.299E+02 0.156E+02 -.192E+02   0.213E+01 0.575E+00 -.521E+00   0.432E-02 0.238E-02 0.513E-03
   -.325E+02 0.161E+02 0.191E+02   0.305E+02 -.155E+02 -.187E+02   0.213E+01 -.541E+00 -.471E+00   -.936E-03 0.861E-03 -.341E-03
   -.325E+02 -.176E+02 0.187E+02   0.305E+02 0.170E+02 -.183E+02   0.214E+01 0.554E+00 -.509E+00   0.371E-02 -.219E-02 0.608E-02
   -.326E+02 0.163E+02 0.189E+02   0.306E+02 -.157E+02 -.185E+02   0.212E+01 -.533E+00 -.467E+00   0.675E-02 -.331E-02 -.950E-03
   -.325E+02 -.176E+02 0.193E+02   0.305E+02 0.171E+02 -.188E+02   0.214E+01 0.564E+00 -.517E+00   -.197E-02 -.364E-02 0.246E-02
   -.323E+02 0.162E+02 0.192E+02   0.303E+02 -.156E+02 -.187E+02   0.213E+01 -.537E+00 -.481E+00   0.777E-03 -.193E-02 0.379E-02
   -.327E+02 -.178E+02 0.190E+02   0.307E+02 0.172E+02 -.185E+02   0.215E+01 0.555E+00 -.513E+00   0.184E-02 0.337E-04 0.449E-02
   -.325E+02 0.176E+02 0.192E+02   0.304E+02 -.171E+02 -.188E+02   0.214E+01 -.563E+00 -.517E+00   -.197E-02 0.452E-02 0.214E-02
   -.324E+02 -.161E+02 0.192E+02   0.304E+02 0.156E+02 -.187E+02   0.213E+01 0.538E+00 -.482E+00   0.897E-03 0.167E-02 0.426E-02
   -.327E+02 0.178E+02 0.191E+02   0.307E+02 -.173E+02 -.186E+02   0.215E+01 -.555E+00 -.513E+00   0.206E-02 -.422E-03 0.430E-02
   -.326E+02 -.159E+02 0.191E+02   0.305E+02 0.154E+02 -.187E+02   0.213E+01 0.542E+00 -.472E+00   -.646E-03 -.149E-02 -.906E-03
   -.324E+02 0.177E+02 0.187E+02   0.304E+02 -.171E+02 -.182E+02   0.214E+01 -.554E+00 -.509E+00   0.387E-02 0.260E-02 0.683E-02
   -.327E+02 -.162E+02 0.189E+02   0.307E+02 0.157E+02 -.185E+02   0.212E+01 0.534E+00 -.469E+00   0.648E-02 0.339E-02 -.100E-02
   -.323E+02 0.166E+02 0.193E+02   0.303E+02 -.160E+02 -.188E+02   0.214E+01 -.584E+00 -.524E+00   0.216E-02 -.330E-02 0.333E-02
   -.321E+02 -.166E+02 0.196E+02   0.301E+02 0.160E+02 -.192E+02   0.213E+01 0.583E+00 -.524E+00   0.268E-02 0.541E-02 0.347E-02
   -.320E+02 0.161E+02 0.198E+02   0.300E+02 -.155E+02 -.193E+02   0.213E+01 -.575E+00 -.521E+00   0.422E-02 -.197E-02 0.298E-04
   -.323E+02 -.166E+02 0.193E+02   0.302E+02 0.161E+02 -.188E+02   0.214E+01 0.583E+00 -.524E+00   0.216E-02 0.366E-02 0.350E-02
   -.322E+02 0.165E+02 0.196E+02   0.301E+02 -.160E+02 -.191E+02   0.213E+01 -.584E+00 -.523E+00   0.288E-02 -.556E-02 0.312E-02
   -.320E+02 -.162E+02 0.197E+02   0.300E+02 0.156E+02 -.192E+02   0.213E+01 0.575E+00 -.521E+00   0.436E-02 0.240E-02 0.165E-03
   -.325E+02 0.161E+02 0.191E+02   0.305E+02 -.155E+02 -.186E+02   0.213E+01 -.541E+00 -.471E+00   -.116E-02 0.894E-03 -.742E-03
   -.324E+02 -.176E+02 0.187E+02   0.304E+02 0.170E+02 -.183E+02   0.214E+01 0.553E+00 -.509E+00   0.375E-02 -.220E-02 0.692E-02
   -.326E+02 0.163E+02 0.189E+02   0.306E+02 -.158E+02 -.185E+02   0.212E+01 -.533E+00 -.468E+00   0.644E-02 -.348E-02 -.927E-03
   -.325E+02 -.176E+02 0.193E+02   0.304E+02 0.171E+02 -.188E+02   0.214E+01 0.564E+00 -.518E+00   -.176E-02 -.439E-02 0.233E-02
   -.323E+02 0.162E+02 0.191E+02   0.303E+02 -.156E+02 -.187E+02   0.213E+01 -.537E+00 -.480E+00   0.631E-03 -.177E-02 0.398E-02
   -.327E+02 -.178E+02 0.190E+02   0.307E+02 0.172E+02 -.186E+02   0.215E+01 0.555E+00 -.513E+00   0.192E-02 0.969E-04 0.397E-02
   -.802E+02 0.207E+02 -.988E+02   0.106E+03 -.320E+02 0.108E+03   -.257E+02 0.112E+02 -.886E+01   -.302E-02 0.107E-01 0.683E-02
   0.885E+02 0.101E+03 0.635E+02   -.115E+03 -.106E+03 -.787E+02   0.264E+02 0.468E+01 0.152E+02   0.163E-02 -.389E-03 -.341E-02
   -.805E+02 -.187E+02 -.991E+02   0.106E+03 0.297E+02 0.108E+03   -.257E+02 -.111E+02 -.895E+01   0.289E-02 -.684E-02 -.641E-02
   0.878E+02 -.986E+02 0.632E+02   -.114E+03 0.103E+03 -.786E+02   0.263E+02 -.466E+01 0.153E+02   0.311E-02 0.102E-01 0.123E-02
   -.996E+02 0.611E+01 0.597E+02   0.112E+03 0.992E+01 -.753E+02   -.125E+02 -.160E+02 0.156E+02   0.881E-02 -.197E-01 -.412E-02
   -.101E+03 -.437E+01 0.599E+02   0.113E+03 -.118E+02 -.756E+02   -.124E+02 0.161E+02 0.156E+02   0.452E-02 0.192E-01 -.292E-02
   0.115E+03 -.573E+02 -.370E+02   -.128E+03 0.609E+02 0.611E+02   0.136E+02 -.362E+01 -.241E+02   -.118E-01 0.505E-02 0.275E-03
   0.114E+03 0.586E+02 -.376E+02   -.128E+03 -.619E+02 0.616E+02   0.136E+02 0.337E+01 -.241E+02   -.199E-01 -.234E-02 -.545E-02
   -.799E+02 0.210E+02 -.988E+02   0.106E+03 -.324E+02 0.108E+03   -.256E+02 0.113E+02 -.885E+01   -.126E-02 0.906E-02 -.151E-02
   0.881E+02 0.101E+03 0.637E+02   -.114E+03 -.106E+03 -.790E+02   0.264E+02 0.463E+01 0.153E+02   -.387E-03 0.678E-02 0.111E-03
   -.804E+02 -.186E+02 -.985E+02   0.106E+03 0.297E+02 0.107E+03   -.257E+02 -.111E+02 -.895E+01   0.391E-02 -.632E-02 0.186E-01
   0.878E+02 -.988E+02 0.631E+02   -.114E+03 0.103E+03 -.784E+02   0.263E+02 -.470E+01 0.153E+02   0.268E-02 0.296E-02 0.101E-02
   -.998E+02 0.622E+01 0.599E+02   0.112E+03 0.981E+01 -.756E+02   -.124E+02 -.160E+02 0.157E+02   0.393E-02 -.145E-01 -.454E-02
   -.101E+03 -.429E+01 0.599E+02   0.113E+03 -.119E+02 -.755E+02   -.125E+02 0.162E+02 0.156E+02   0.280E-02 0.131E-01 -.487E-03
   0.115E+03 -.573E+02 -.371E+02   -.129E+03 0.610E+02 0.611E+02   0.136E+02 -.362E+01 -.241E+02   -.446E-02 0.259E-02 0.524E-03
   0.115E+03 0.586E+02 -.373E+02   -.128E+03 -.618E+02 0.613E+02   0.136E+02 0.329E+01 -.241E+02   -.137E-01 0.244E-03 -.183E-02
   -.798E+02 0.207E+02 -.989E+02   0.105E+03 -.320E+02 0.108E+03   -.256E+02 0.113E+02 -.889E+01   0.176E-02 0.462E-02 0.504E-02
   0.883E+02 0.101E+03 0.634E+02   -.115E+03 -.106E+03 -.788E+02   0.264E+02 0.466E+01 0.153E+02   0.449E-02 -.686E-03 0.123E-04
   -.807E+02 -.186E+02 -.986E+02   0.107E+03 0.296E+02 0.107E+03   -.258E+02 -.110E+02 -.892E+01   -.188E-02 -.992E-02 0.149E-01
   0.873E+02 -.994E+02 0.633E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.466E+01 0.153E+02   -.598E-03 -.140E-01 0.491E-02
   -.100E+03 0.657E+01 0.599E+02   0.113E+03 0.941E+01 -.755E+02   -.124E+02 -.160E+02 0.156E+02   -.728E-02 0.360E-02 -.797E-03
   -.101E+03 -.447E+01 0.597E+02   0.113E+03 -.117E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.520E-02 0.158E-01 -.271E-02
   0.115E+03 -.575E+02 -.373E+02   -.129E+03 0.612E+02 0.613E+02   0.136E+02 -.367E+01 -.241E+02   -.102E-01 0.607E-02 -.254E-02
   0.115E+03 0.587E+02 -.370E+02   -.129E+03 -.620E+02 0.610E+02   0.135E+02 0.333E+01 -.241E+02   0.341E-03 0.748E-02 0.326E-02
   -.799E+02 0.200E+02 -.985E+02   0.105E+03 -.315E+02 0.107E+03   -.256E+02 0.115E+02 -.889E+01   0.317E-03 0.553E-02 0.105E-01
   0.883E+02 0.100E+03 0.629E+02   -.115E+03 -.105E+03 -.781E+02   0.264E+02 0.482E+01 0.152E+02   0.783E-03 -.270E-02 -.416E-03
   -.797E+02 -.198E+02 -.993E+02   0.105E+03 0.313E+02 0.108E+03   -.256E+02 -.115E+02 -.891E+01   0.493E-03 -.503E-02 -.107E-01
   0.883E+02 -.100E+03 0.632E+02   -.115E+03 0.105E+03 -.784E+02   0.264E+02 -.479E+01 0.152E+02   -.941E-03 0.219E-02 0.606E-03
   -.100E+03 0.606E+01 0.593E+02   0.113E+03 0.100E+02 -.748E+02   -.125E+02 -.161E+02 0.155E+02   0.524E-02 -.563E-02 -.693E-02
   -.100E+03 -.626E+01 0.592E+02   0.113E+03 -.983E+01 -.748E+02   -.125E+02 0.161E+02 0.155E+02   0.381E-02 0.480E-02 -.514E-02
   0.114E+03 -.593E+02 -.375E+02   -.128E+03 0.631E+02 0.616E+02   0.135E+02 -.373E+01 -.241E+02   -.147E-01 -.257E-02 -.221E-02
   0.114E+03 0.591E+02 -.372E+02   -.127E+03 -.628E+02 0.613E+02   0.135E+02 0.374E+01 -.241E+02   -.167E-01 0.169E-02 -.197E-02
   -.798E+02 0.198E+02 -.993E+02   0.105E+03 -.312E+02 0.108E+03   -.256E+02 0.115E+02 -.891E+01   0.331E-03 0.502E-02 -.116E-01
   0.884E+02 0.101E+03 0.634E+02   -.115E+03 -.105E+03 -.786E+02   0.264E+02 0.479E+01 0.152E+02   0.944E-03 0.186E-01 0.504E-02
   -.799E+02 -.201E+02 -.982E+02   0.105E+03 0.315E+02 0.107E+03   -.255E+02 -.115E+02 -.891E+01   -.195E-02 -.351E-02 0.946E-02
   0.884E+02 -.100E+03 0.629E+02   -.115E+03 0.105E+03 -.781E+02   0.264E+02 -.482E+01 0.152E+02   0.110E-02 0.251E-02 -.174E-03
   -.100E+03 0.616E+01 0.592E+02   0.113E+03 0.992E+01 -.748E+02   -.125E+02 -.161E+02 0.155E+02   0.300E-02 -.353E-02 -.526E-02
   -.101E+03 -.695E+01 0.594E+02   0.113E+03 -.909E+01 -.749E+02   -.125E+02 0.161E+02 0.155E+02   -.921E-02 -.124E-01 -.198E-02
   0.114E+03 -.595E+02 -.368E+02   -.128E+03 0.633E+02 0.608E+02   0.135E+02 -.373E+01 -.241E+02   0.717E-03 -.793E-02 0.864E-02
   0.114E+03 0.593E+02 -.376E+02   -.128E+03 -.630E+02 0.617E+02   0.135E+02 0.373E+01 -.241E+02   -.146E-01 0.267E-02 -.187E-02
   -.799E+02 0.200E+02 -.982E+02   0.106E+03 -.315E+02 0.107E+03   -.255E+02 0.115E+02 -.891E+01   -.194E-02 0.348E-02 0.865E-02
   0.883E+02 0.999E+02 0.632E+02   -.115E+03 -.105E+03 -.784E+02   0.264E+02 0.479E+01 0.152E+02   -.102E-02 -.124E-02 0.535E-03
   -.798E+02 -.201E+02 -.983E+02   0.105E+03 0.316E+02 0.107E+03   -.256E+02 -.115E+02 -.889E+01   -.256E-03 -.567E-02 0.102E-01
   0.885E+02 -.101E+03 0.633E+02   -.115E+03 0.105E+03 -.785E+02   0.264E+02 -.478E+01 0.152E+02   0.152E-02 -.168E-01 0.489E-02
   -.101E+03 0.692E+01 0.593E+02   0.113E+03 0.913E+01 -.748E+02   -.125E+02 -.161E+02 0.155E+02   -.876E-02 0.131E-01 -.229E-02
   -.100E+03 -.609E+01 0.593E+02   0.113E+03 -.100E+02 -.748E+02   -.125E+02 0.161E+02 0.155E+02   0.456E-02 0.538E-02 -.636E-02
   0.114E+03 -.591E+02 -.373E+02   -.127E+03 0.629E+02 0.613E+02   0.135E+02 -.373E+01 -.241E+02   -.162E-01 -.209E-02 -.150E-02
   0.114E+03 0.595E+02 -.369E+02   -.128E+03 -.632E+02 0.609E+02   0.135E+02 0.374E+01 -.241E+02   -.361E-03 0.751E-02 0.719E-02
   -.808E+02 0.187E+02 -.986E+02   0.107E+03 -.297E+02 0.107E+03   -.258E+02 0.110E+02 -.892E+01   -.186E-02 0.973E-02 0.163E-01
   0.878E+02 0.988E+02 0.631E+02   -.114E+03 -.103E+03 -.784E+02   0.263E+02 0.469E+01 0.153E+02   0.290E-02 -.448E-02 0.918E-03
   -.800E+02 -.210E+02 -.987E+02   0.106E+03 0.324E+02 0.108E+03   -.256E+02 -.113E+02 -.885E+01   -.118E-02 -.908E-02 -.298E-03
   0.883E+02 -.101E+03 0.634E+02   -.115E+03 0.106E+03 -.788E+02   0.264E+02 -.466E+01 0.153E+02   0.465E-02 -.744E-03 -.918E-05
   -.101E+03 0.445E+01 0.597E+02   0.113E+03 0.117E+02 -.754E+02   -.125E+02 -.161E+02 0.156E+02   0.505E-02 -.152E-01 -.268E-02
   -.999E+02 -.612E+01 0.599E+02   0.112E+03 -.991E+01 -.756E+02   -.124E+02 0.160E+02 0.157E+02   0.369E-02 0.139E-01 -.395E-02
   0.115E+03 -.585E+02 -.373E+02   -.128E+03 0.618E+02 0.613E+02   0.136E+02 -.329E+01 -.241E+02   -.148E-01 -.254E-03 -.200E-02
   0.115E+03 0.575E+02 -.372E+02   -.129E+03 -.612E+02 0.613E+02   0.136E+02 0.366E+01 -.241E+02   -.898E-02 -.528E-02 -.129E-02
   -.805E+02 0.187E+02 -.991E+02   0.106E+03 -.298E+02 0.108E+03   -.257E+02 0.111E+02 -.895E+01   0.366E-02 0.646E-02 -.711E-02
   0.873E+02 0.993E+02 0.633E+02   -.114E+03 -.104E+03 -.786E+02   0.263E+02 0.466E+01 0.153E+02   0.574E-04 0.146E-01 0.512E-02
   -.799E+02 -.207E+02 -.988E+02   0.106E+03 0.320E+02 0.108E+03   -.256E+02 -.113E+02 -.889E+01   0.131E-02 -.441E-02 0.370E-02
   0.884E+02 -.101E+03 0.634E+02   -.115E+03 0.106E+03 -.787E+02   0.264E+02 -.468E+01 0.152E+02   0.141E-02 0.218E-02 -.398E-02
   -.101E+03 0.435E+01 0.600E+02   0.113E+03 0.118E+02 -.756E+02   -.124E+02 -.161E+02 0.156E+02   0.496E-02 -.192E-01 -.321E-02
   -.100E+03 -.648E+01 0.599E+02   0.113E+03 -.951E+01 -.755E+02   -.124E+02 0.160E+02 0.156E+02   -.714E-02 -.451E-02 -.682E-03
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   0.725E+01 -.207E+02 -.306E+01   -.680E+01 0.198E+02 0.382E+01   -.471E+00 0.887E+00 -.759E+00   0.221E-02 -.141E-02 -.185E-03
   0.684E+01 0.195E+02 -.310E+01   -.646E+01 -.186E+02 0.384E+01   -.404E+00 -.873E+00 -.755E+00   0.454E-03 -.179E-02 -.676E-03
   0.681E+01 -.207E+02 -.288E+01   -.640E+01 0.198E+02 0.370E+01   -.431E+00 0.869E+00 -.797E+00   -.292E-03 0.390E-03 -.201E-02
   0.687E+01 0.195E+02 -.273E+01   -.646E+01 -.186E+02 0.354E+01   -.431E+00 -.883E+00 -.803E+00   0.920E-05 -.211E-03 0.770E-03
   0.689E+01 -.208E+02 -.275E+01   -.647E+01 0.199E+02 0.356E+01   -.441E+00 0.891E+00 -.794E+00   0.645E-04 -.285E-03 0.126E-02
   0.702E+01 0.194E+02 -.309E+01   -.664E+01 -.186E+02 0.384E+01   -.417E+00 -.876E+00 -.753E+00   0.136E-02 -.194E-02 -.596E-03
 -----------------------------------------------------------------------------------------------
   -.126E+03 0.246E-02 0.119E+03   0.347E-12 -.298E-12 0.467E-12   0.126E+03 -.197E-02 -.123E+03   -.147E+00 -.148E-02 0.172E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59070      3.60601      2.21457        -0.004575      0.052844     -0.008017
      4.51835      1.77230      4.76921        -0.017012     -0.044829      0.025447
      1.76679      3.60529      7.10035         0.023725      0.023474      0.010349
      4.69464      1.77225      9.65591        -0.009948     -0.048408      0.027623
      1.94538      3.60645     11.98595         0.023960      0.037227      0.028229
      4.87283      1.77317     14.54345        -0.005463     -0.028659      0.019778
      1.59027      8.97443      2.21169        -0.002262      0.007905      0.029593
      4.52066      7.14815      4.77060        -0.024774     -0.004723      0.007893
      1.76811      8.97292      7.09954        -0.000025      0.033470      0.005922
      4.69791      7.14824      9.65517        -0.007162     -0.009830      0.030577
      1.94616      8.97432     11.98660        -0.022877      0.006256      0.007282
      4.87545      7.14955     14.54289         0.002514     -0.031103      0.008968
      1.58712     14.35067      2.21273        -0.009316      0.043130      0.027259
      4.51986     12.51612      4.77014         0.025710     -0.036501      0.025188
      1.76519     14.34963      7.10016        -0.002190      0.026711      0.022146
      4.69829     12.51645      9.65805        -0.006733     -0.048196     -0.005923
      1.94401     14.35051     11.98546        -0.020750      0.043634      0.021505
      4.87427     12.51722     14.54360         0.025365     -0.021944      0.014102
      7.27258      3.60607      2.44204        -0.002398      0.050676     -0.008986
     10.20037      1.77226      4.99664        -0.019252     -0.043661      0.023623
      7.44876      3.60534      7.32773         0.023383      0.021335      0.011877
     10.37652      1.77221      9.88337        -0.007336     -0.046970      0.026364
      7.62731      3.60647     12.21329         0.025826      0.037073      0.029396
     10.55463      1.77312     14.77084        -0.001495     -0.025941      0.020586
      7.27214      8.97446      2.43904         0.000717      0.005179      0.030089
     10.20253      7.14819      4.99810        -0.021874     -0.004476      0.003692
      7.45000      8.97288      7.32708         0.002996      0.034590      0.001912
     10.37971      7.14812      9.88261        -0.000958     -0.005748      0.030073
      7.62795      8.97441     12.21401        -0.017327      0.002738      0.007159
     10.55733      7.14952     14.77034         0.006307     -0.030798      0.006428
      7.26908     14.35056      2.44017        -0.007832      0.043806      0.028028
     10.20187     12.51617      4.99745         0.024742     -0.038565      0.028125
      7.44719     14.34967      7.32754        -0.003722      0.025649      0.022815
     10.38026     12.51651      9.88551        -0.005796     -0.051164     -0.008840
      7.62600     14.35059     12.21290        -0.021679      0.043052      0.022476
     10.55619     12.51719     14.77110         0.027265     -0.021127      0.011615
      1.48494      3.71705      3.99269         0.057598     -0.002840     -0.000007
      1.57752      1.86865      1.84415         0.004942      0.005387     -0.017018
      4.23373      1.65739      1.66111         0.022521     -0.019467      0.018149
      4.51527      3.51151      4.39896        -0.023763     -0.049829     -0.000918
     11.36160      0.51023      4.61646        -0.022703     -0.003016      0.019037
      2.75777      4.86229      1.83152        -0.007422     -0.010985      0.002111
      0.12997      4.21337      1.37846         0.026156      0.002329     -0.008442
      3.05401      1.17117      3.93264         0.040626      0.012171      0.005614
      1.65980      3.71351      8.87843         0.050526      0.003442      0.008369
      1.75622      1.86794      6.72751         0.001375      0.006532     -0.014969
      4.41201      1.65590      6.54795         0.021730     -0.023453     -0.021165
      4.69029      3.51129      9.28830        -0.024947     -0.038238     -0.003292
     11.53743      0.51039      9.50156        -0.013446     -0.007022      0.013285
      2.93459      4.86135      6.71974        -0.012297     -0.011498     -0.005309
      0.30712      4.21178      6.26507         0.005777      0.009580      0.005844
      3.23168      1.17277      8.81796         0.021738      0.004338      0.006538
      1.84085      3.71581     13.76504         0.019604      0.019568     -0.000842
      1.93441      1.86911     11.61473         0.004152      0.001172     -0.011477
      4.59054      1.65532     11.43450         0.029594     -0.010250     -0.017266
      4.86954      3.51060     14.17335         0.006164      0.012448     -0.003772
     11.71502      0.51273     14.38990         0.011543     -0.039422      0.008328
      3.11334      4.86212     11.60409        -0.009971     -0.003325      0.006349
      0.48540      4.21305     11.15179         0.003136      0.009313      0.001439
      3.41100      1.17357     13.70590        -0.003517     -0.002878     -0.015388
      1.48356      9.08052      3.99220         0.020739      0.025845     -0.023521
      1.58069      7.23456      1.84434         0.000693      0.050721     -0.004246
      4.23565      7.04199      1.66191         0.022017     -0.024487      0.017890
      4.51007      8.88779      4.40080         0.011048     -0.045926      0.006924
     11.36859      5.88941      4.62170        -0.017868      0.008301      0.002437
      2.75568     10.23430      1.83527        -0.017568     -0.004361      0.004613
      0.13138      9.58697      1.37691         0.016364      0.005823      0.010158
      3.06130      6.53538      3.93433         0.037779     -0.001272     -0.006448
      1.66106      9.08047      8.87783         0.025182      0.024215      0.019103
      1.75775      7.23525      6.73220        -0.021578      0.007529     -0.018762
      4.41134      7.04148      6.55054         0.038443     -0.019362     -0.027136
      4.68839      8.88821      9.28769        -0.005000     -0.057229     -0.005592
     11.54527      5.88826      9.50607        -0.019742      0.004498      0.006040
      2.93402     10.23085      6.72307        -0.000264      0.049110      0.003223
      0.31086      9.58595      6.26358        -0.001715      0.013660     -0.023821
      3.23863      6.53543      8.82051         0.022404     -0.003579      0.011514
      1.83685      9.08104     13.76650         0.039594      0.018559     -0.027539
      1.93554      7.23460     11.61703         0.009204      0.048239      0.006661
      4.59091      7.04212     11.43592         0.021788     -0.025590     -0.029370
      4.86531      8.88737     14.17541        -0.025194     -0.012776     -0.018064
     11.72366      5.89188     14.39379        -0.001886     -0.052488      0.004965
      3.11213     10.23326     11.61036        -0.018423     -0.010686      0.001049
      0.48686      9.58700     11.15017         0.038592      0.000867     -0.004572
      3.41835      6.53624     13.70705        -0.002453     -0.013907     -0.019182
      1.48288     14.46729      3.99134         0.031265      0.009999     -0.018129
      1.58303     12.61149      1.84482        -0.024572      0.041119     -0.002671
      4.23449     12.40900      1.66253         0.049920     -0.004923      0.002543
      4.50886     14.25351      4.39901         0.003610     -0.002162     -0.011232
     11.36996     11.26057      4.61559        -0.010052      0.000429      0.007226
      2.74813     15.61226      1.83099        -0.011745      0.007531      0.012471
      0.12423     14.95037      1.37473         0.022666     -0.003580      0.005205
      3.06007     11.90961      3.93576         0.001464     -0.010961     -0.001243
      1.65940     14.46541      8.87741         0.018430      0.021222      0.017115
      1.76215     12.61202      6.73010         0.004517     -0.008518     -0.003585
      4.41520     12.40684      6.54911         0.022776     -0.019390      0.000017
      4.68496     14.25394      9.28785         0.007465     -0.006068     -0.015915
     11.54718     11.26027      9.50239        -0.005125      0.011857      0.001265
      2.92586     15.60990      6.71919         0.009117      0.040134      0.009108
      0.30346     14.94947      6.26264        -0.003673      0.003484     -0.015956
      3.23748     11.90931      8.82186         0.027425     -0.002791     -0.004334
      1.83746     14.46682     13.76403         0.021851      0.024707     -0.017497
      1.94101     12.61146     11.61471        -0.024477      0.048082     -0.000739
      4.59250     12.40557     11.43628         0.059869      0.003178     -0.003730
      4.86384     14.25484     14.17125         0.000749     -0.011421     -0.014610
     11.72411     11.26108     14.39010        -0.014882      0.013128     -0.002811
      3.10536     15.61226     11.60523        -0.021353      0.009120      0.019979
      0.47958     14.95192     11.14898         0.040839     -0.011067      0.001418
      3.41447     11.91095     13.70832         0.007386     -0.009271      0.010159
      7.16683      3.71701      4.22016         0.060237     -0.003372     -0.001496
      7.25938      1.86860      2.07152         0.006813      0.006539     -0.015660
      9.91567      1.65735      1.88846         0.020968     -0.020267      0.020456
     10.19719      3.51144      4.62624        -0.021616     -0.048854      0.000483
      5.67964      0.51025      4.38906        -0.023349     -0.003120      0.019559
      8.43973      4.86233      2.05894        -0.008058     -0.012811      0.002485
      5.81196      4.21331      1.60582         0.024874      0.002928     -0.008139
      8.73591      1.17112      4.16011         0.041704      0.012363      0.005885
      7.34177      3.71352      9.10601         0.050818      0.003307      0.004266
      7.43820      1.86779      6.95490         0.001431      0.011085     -0.014151
     10.09395      1.65588      6.77534         0.024121     -0.022755     -0.021298
     10.37225      3.51138      9.51567        -0.024847     -0.041306     -0.002821
      5.85539      0.51042      9.27415        -0.011563     -0.007754      0.012456
      8.61663      4.86147      6.94716        -0.013665     -0.015893     -0.005362
      5.98905      4.21182      6.49239         0.007966      0.008874      0.010542
      8.91368      1.17274      9.04534         0.021361      0.004090      0.006567
      7.52278      3.71583     13.99248         0.020686      0.018998     -0.003180
      7.61645      1.86902     11.84212         0.001046      0.005008     -0.011843
     10.27242      1.65531     11.66192         0.032269     -0.009094     -0.017611
     10.55145      3.51063     14.40077         0.007882      0.012293     -0.003131
      6.03312      0.51266     14.16263         0.011508     -0.035839      0.007397
      8.79533      4.86218     11.83148        -0.010600     -0.005755      0.006739
      6.16737      4.21310     11.37918         0.002242      0.009474      0.002314
      9.09300      1.17368     13.93330        -0.006776     -0.004250     -0.016811
      7.16551      9.08048      4.21956         0.020005      0.025839     -0.023269
      7.26261      7.23443      2.07165         0.001184      0.054124     -0.003095
      9.91756      7.04198      1.88916         0.022912     -0.024202      0.021694
     10.19207      8.88792      4.62815         0.010575     -0.048549      0.007245
      5.68656      5.88937      4.39442        -0.015941      0.009461      0.000188
      8.43773     10.23424      2.06266        -0.018403     -0.003812      0.005296
      5.81340      9.58698      1.60425         0.014761      0.006207      0.011479
      8.74327      6.53542      4.16169         0.037829     -0.001075     -0.005731
      7.34294      9.08054      9.10526         0.029091      0.021988      0.018503
      7.43986      7.23510      6.95958        -0.025262      0.012667     -0.018694
     10.09323      7.04141      6.77786         0.041510     -0.017987     -0.025292
     10.37025      8.88819      9.51505        -0.002123     -0.057359     -0.004246
      5.86329      5.88829      9.27864        -0.019288      0.003733      0.005913
      8.61610     10.23081      6.95034        -0.003064      0.050025      0.005989
      5.99284      9.58590      6.49092        -0.001379      0.013225     -0.019651
      8.92075      6.53548      9.04787         0.018479     -0.004861      0.011674
      7.51869      9.08105     13.99394         0.042547      0.017094     -0.029352
      7.61753      7.23442     11.84437         0.009221      0.054202      0.007831
     10.27290      7.04211     11.66324         0.022587     -0.025328     -0.026713
     10.54725      8.88733     14.40276        -0.023264     -0.011357     -0.017408
      6.04167      5.89186     14.16642        -0.001372     -0.052293      0.004352
      8.79415     10.23334     11.83775        -0.020874     -0.012635      0.002337
      6.16889      9.58697     11.37742         0.036826      0.000948     -0.000406
      9.10037      6.53630     13.93451        -0.004721     -0.015025     -0.021646
      7.16490     14.46726      4.21879         0.030902      0.010034     -0.017810
      7.26500     12.61142      2.07221        -0.022685      0.039735     -0.001961
      9.91648     12.40891      1.88985         0.050745     -0.004102      0.005791
     10.19088     14.25350      4.62645         0.001316     -0.001731     -0.012803
      5.68798     11.26054      4.38815        -0.010838     -0.001546      0.008474
      8.43008     15.61215      2.05834        -0.011619      0.010872      0.014015
      5.80627     14.95024      1.60228         0.020554     -0.002541      0.002853
      8.74208     11.90949      4.16307         0.002683     -0.009632      0.003892
      7.34134     14.46538      9.10479         0.019022      0.021315      0.017272
      7.44403     12.61210      6.95744         0.007859     -0.011463     -0.002261
     10.09727     12.40681      6.77651         0.020686     -0.019294     -0.000502
     10.36697     14.25382      9.51523         0.006683     -0.002608     -0.016665
      5.86524     11.26015      9.27506        -0.006227      0.015639      0.000096
      8.60776     15.60987      6.94664         0.011350      0.041307      0.008411
      5.98546     14.94946      6.49008        -0.004091      0.003588     -0.015740
      8.91951     11.90930      9.04940         0.025050     -0.003413     -0.009478
      7.51950     14.46681     13.99161         0.022582      0.024287     -0.020526
      7.62298     12.61143     11.84211        -0.024237      0.050898      0.000193
     10.27447     12.40553     11.66352         0.059853      0.003778      0.001069
     10.54571     14.25479     14.39863         0.001319     -0.010642     -0.014650
      6.04212     11.26097     14.16274        -0.015598      0.016960     -0.004018
      8.78737     15.61241     11.83261        -0.022541      0.004088      0.019796
      6.16154     14.95199     11.37637         0.042550     -0.011504      0.003075
      9.09655     11.91091     13.93577         0.005471     -0.009530      0.008344
     11.50582      4.35645      5.12384        -0.042953      0.030177     -0.024727
      2.88765      1.02121      2.33676        -0.034712     -0.006036     -0.001895
     11.68213      4.35586     10.01048        -0.033054      0.033205     -0.025487
      3.06504      1.01987      7.22242        -0.024626      0.008001     -0.012332
     11.86117      4.35785     14.89584        -0.034693      0.022853     -0.013936
      3.24344      1.02190     12.11027        -0.027961     -0.010812     -0.011816
     11.50643      9.72924      5.12163        -0.032290     -0.032425     -0.002525
      2.89506      6.39345      2.33725        -0.037088      0.026658      0.011644
     11.68460      9.72916     10.00796        -0.038862     -0.027725      0.012841
      3.07062      6.39260      7.22411        -0.021614      0.028664      0.012964
     11.86002      9.72988     14.89483        -0.020676     -0.026115      0.008809
      3.24987      6.39325     12.11041        -0.031342      0.034754     -0.006670
     11.49977     15.10085      5.12176        -0.026763      0.007970     -0.008393
      2.89272     11.76660      2.33958        -0.031379     -0.025663     -0.023078
     11.67700     15.10158     10.00777        -0.030920      0.003697     -0.000387
      3.07171     11.76471      7.22511        -0.035627     -0.020898     -0.013965
     11.85451     15.10298     14.89337        -0.026135     -0.012817     -0.010900
      3.24933     11.76618     12.11234        -0.042138     -0.029343     -0.024075
      5.82388      4.35648      4.89642        -0.044174      0.028755     -0.023656
      8.56957      1.02119      2.56424        -0.034964     -0.007815     -0.005118
      6.00011      4.35590      9.78309        -0.032243      0.032456     -0.025871
      8.74710      1.01985      7.44980        -0.028137      0.007638     -0.011704
      6.17918      4.35784     14.66842        -0.033225      0.023701     -0.013013
      8.92540      1.02194     12.33768        -0.027408     -0.010445     -0.010161
      5.82445      9.72916      4.89431        -0.032191     -0.029731     -0.008151
      8.57706      6.39348      2.56465        -0.039363      0.026456      0.010380
      6.00264      9.72912      9.78057        -0.039781     -0.025012      0.011755
      8.75263      6.39265      7.45155        -0.021418      0.026159      0.011991
      6.17804      9.72988     14.66743        -0.021410     -0.026228      0.009974
      8.93195      6.39328     12.33785        -0.033569      0.034806     -0.006279
      5.81785     15.10084      4.89441        -0.028871      0.007943     -0.010819
      8.57479     11.76659      2.56706        -0.035485     -0.028283     -0.028012
      5.99509     15.10163      9.78036        -0.033010      0.001953     -0.000910
      8.75369     11.76476      7.45255        -0.035707     -0.021337     -0.014264
      6.17262     15.10301     14.66607        -0.025983     -0.016026     -0.008536
      8.93135     11.76628     12.33979        -0.042802     -0.032246     -0.025122
 -----------------------------------------------------------------------------------
    total drift:                               -0.075023     -0.000991     -4.636405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.12017638 eV

  energy  without entropy=    -2068.12017638  energy(sigma->0) =    -2068.12017638

 d Force =-0.8181211E-04[-0.130E-03,-0.335E-04]  d Energy = 0.1340483E-04-0.952E-04
 d Force = 0.4014047E+00[ 0.401E+00, 0.401E+00]  d Ewald  = 0.5995839E+00-0.198E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9339: real time      2.9354


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1180
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23626.72 KBytes
  max/ min on nodes  :       5907.09       5906.44

    ORTHCH:  cpu time      0.9090: real time      0.9099
     LOOP+:  cpu time     60.1585: real time     60.3119


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1101: real time      1.1105
    SETDIJ:  cpu time      1.7574: real time      1.7584
     EDDAV:  cpu time     13.7853: real time     13.7975
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.3697: real time      0.3697
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.0251: real time     17.0387

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.8524697E-02  (-0.5790606E+00)
 number of electron    1296.0000089 magnetization     144.0000024
 augmentation part      230.4153344 magnetization     100.9959314

 Broyden mixing:
  rms(total) = 0.94642E-01    rms(broyden)= 0.94412E-01
  rms(prec ) = 0.96195E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29117.41830108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98153960
  PAW double counting   =    190027.30686638  -190901.91477024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.38677859
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.11159682 eV

  energy without entropy =    -2068.11159682  energy(sigma->0) =    -2068.11159682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1240: real time      1.1397
    SETDIJ:  cpu time      1.7640: real time      1.7649
    EDDIAG:  cpu time      2.4993: real time      2.5011
  RMM-DIIS:  cpu time      8.4404: real time      8.4485
    ORTHCH:  cpu time      0.7474: real time      0.7481
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3570: real time      0.3572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9342: real time     14.9614

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.1494388E-01  (-0.1134363E-01)
 number of electron    1296.0000089 magnetization     144.0000023
 augmentation part      230.4141140 magnetization     100.9887288

 Broyden mixing:
  rms(total) = 0.58502E-01    rms(broyden)= 0.58472E-01
  rms(prec ) = 0.59731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29117.88637011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.03981998
  PAW double counting   =    189956.38109956  -190831.04834273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.93259452
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12654070 eV

  energy without entropy =    -2068.12654070  energy(sigma->0) =    -2068.12654070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1328: real time      1.1488
    SETDIJ:  cpu time      1.7595: real time      1.7603
    EDDIAG:  cpu time      2.4684: real time      2.4700
  RMM-DIIS:  cpu time      8.7142: real time      8.7221
    ORTHCH:  cpu time      0.7401: real time      0.7407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3642: real time      0.3642
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1814: real time     15.2084

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.4227950E-02  (-0.2321793E-02)
 number of electron    1296.0000089 magnetization     144.0000023
 augmentation part      230.4115626 magnetization     100.9882008

 Broyden mixing:
  rms(total) = 0.43903E-01    rms(broyden)= 0.43880E-01
  rms(prec ) = 0.45139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  0.7201  0.3981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29117.99504411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.00368550
  PAW double counting   =    189938.60294861  -190813.28228020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.77992557
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13076865 eV

  energy without entropy =    -2068.13076865  energy(sigma->0) =    -2068.13076865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1262: real time      1.1403
    SETDIJ:  cpu time      1.7566: real time      1.7575
    EDDIAG:  cpu time      2.4780: real time      2.4803
  RMM-DIIS:  cpu time      8.8910: real time      8.8982
    ORTHCH:  cpu time      0.7598: real time      0.7605
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3684: real time      0.3700
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.3824: real time     15.4092

 eigenvalue-minimisations  :  3827
 total energy-change (2. order) : 0.6452769E-04  (-0.4138449E-03)
 number of electron    1296.0000089 magnetization     144.0000023
 augmentation part      230.4090255 magnetization     100.9881477

 Broyden mixing:
  rms(total) = 0.27419E-01    rms(broyden)= 0.27394E-01
  rms(prec ) = 0.28259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.9847  0.6581  0.3225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29118.02665833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99570124
  PAW double counting   =    189933.01215810  -190807.69852989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.73322237
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13070413 eV

  energy without entropy =    -2068.13070413  energy(sigma->0) =    -2068.13070413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1245: real time      1.1408
    SETDIJ:  cpu time      1.7530: real time      1.7535
    EDDIAG:  cpu time      2.4589: real time      2.4611
  RMM-DIIS:  cpu time      8.0587: real time      8.0657
    ORTHCH:  cpu time      0.7759: real time      0.7766
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3646: real time      0.3646
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.5379: real time     14.5645

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1403197E-03  (-0.1105719E-03)
 number of electron    1296.0000089 magnetization     144.0000022
 augmentation part      230.4081832 magnetization     100.9878514

 Broyden mixing:
  rms(total) = 0.15414E-01    rms(broyden)= 0.15376E-01
  rms(prec ) = 0.15846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  1.5074  0.9229  0.6039  0.3118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29118.00813469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.99410969
  PAW double counting   =    189930.60563432  -190805.28915134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.75286890
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13056381 eV

  energy without entropy =    -2068.13056381  energy(sigma->0) =    -2068.13056381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1221: real time      1.1389
    SETDIJ:  cpu time      1.7562: real time      1.7570
    EDDIAG:  cpu time      2.4006: real time      2.4019
  RMM-DIIS:  cpu time      7.8258: real time      7.8327
    ORTHCH:  cpu time      0.7827: real time      0.7834
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.8878: real time     13.9143

 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3083600E-04  (-0.4946780E-04)
 number of electron    1296.0000089 magnetization     144.0000022
 augmentation part      230.4081832 magnetization     100.9878514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.57696487
  Ewald energy   TEWEN  =    -60072.55915233
  -Hartree energ DENC   =    -29117.91941366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.98603895
  PAW double counting   =    189931.97108830  -190806.64147234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.84662133
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13053297 eV

  energy without entropy =    -2068.13053297  energy(sigma->0) =    -2068.13053297


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7167       2 -54.7161       3 -54.7156       4 -54.7172       5 -54.7161
       6 -54.7157       7 -54.7131       8 -54.7131       9 -54.7140      10 -54.7133
      11 -54.7129      12 -54.7139      13 -54.7173      14 -54.7159      15 -54.7153
      16 -54.7167      17 -54.7161      18 -54.7159      19 -54.7169      20 -54.7162
      21 -54.7156      22 -54.7171      23 -54.7162      24 -54.7154      25 -54.7131
      26 -54.7130      27 -54.7141      28 -54.7132      29 -54.7129      30 -54.7139
      31 -54.7172      32 -54.7162      33 -54.7155      34 -54.7167      35 -54.7162
      36 -54.7158      37 -76.9913      38 -76.9724      39 -77.0016      40 -76.9635
      41 -77.2565      42 -77.2511      43 -76.8935      44 -76.8916      45 -76.9951
      46 -76.9726      47 -76.9932      48 -76.9662      49 -77.2542      50 -77.2511
      51 -76.8981      52 -76.8908      53 -76.9930      54 -76.9725      55 -76.9978
      56 -76.9660      57 -77.2554      58 -77.2511      59 -76.8972      60 -76.8979
      61 -76.9881      62 -76.9663      63 -76.9938      64 -76.9658      65 -77.2459
      66 -77.2445      67 -76.8882      68 -76.8897      69 -76.9940      70 -76.9700
      71 -76.9887      72 -76.9667      73 -77.2450      74 -77.2473      75 -76.8914
      76 -76.8878      77 -76.9893      78 -76.9656      79 -76.9879      80 -76.9700
      81 -77.2470      82 -77.2456      83 -76.8897      84 -76.8911      85 -76.9977
      86 -76.9660      87 -76.9951      88 -76.9722      89 -77.2513      90 -77.2552
      91 -76.8906      92 -76.8970      93 -77.0007      94 -76.9656      95 -76.9927
      96 -76.9718      97 -77.2509      98 -77.2554      99 -76.8976     100 -76.8934
     101 -76.9936     102 -76.9640     103 -76.9915     104 -76.9732     105 -77.2509
     106 -77.2570     107 -76.8912     108 -76.8972     109 -76.9915     110 -76.9724
     111 -77.0011     112 -76.9639     113 -77.2564     114 -77.2510     115 -76.8935
     116 -76.8915     117 -76.9946     118 -76.9722     119 -76.9933     120 -76.9659
     121 -77.2544     122 -77.2510     123 -76.8979     124 -76.8908     125 -76.9931
     126 -76.9726     127 -76.9977     128 -76.9661     129 -77.2559     130 -77.2510
     131 -76.8969     132 -76.8981     133 -76.9880     134 -76.9663     135 -76.9942
     136 -76.9654     137 -77.2463     138 -77.2445     139 -76.8883     140 -76.8898
     141 -76.9942     142 -76.9700     143 -76.9889     144 -76.9664     145 -77.2452
     146 -77.2469     147 -76.8913     148 -76.8882     149 -76.9895     150 -76.9652
     151 -76.9883     152 -76.9701     153 -77.2469     154 -77.2453     155 -76.8898
     156 -76.8911     157 -76.9978     158 -76.9660     159 -76.9955     160 -76.9725
     161 -77.2509     162 -77.2550     163 -76.8907     164 -76.8976     165 -77.0008
     166 -76.9658     167 -76.9930     168 -76.9725     169 -77.2509     170 -77.2559
     171 -76.8977     172 -76.8935     173 -76.9935     174 -76.9642     175 -76.9915
     176 -76.9731     177 -77.2509     178 -77.2568     179 -76.8911     180 -76.8973
     181 -89.9381     182 -89.9409     183 -89.9389     184 -89.9419     185 -89.9412
     186 -89.9383     187 -89.9377     188 -89.9377     189 -89.9381     190 -89.9374
     191 -89.9375     192 -89.9375     193 -89.9380     194 -89.9388     195 -89.9406
     196 -89.9405     197 -89.9419     198 -89.9382     199 -89.9377     200 -89.9409
     201 -89.9387     202 -89.9419     203 -89.9408     204 -89.9379     205 -89.9377
     206 -89.9379     207 -89.9376     208 -89.9370     209 -89.9372     210 -89.9376
     211 -89.9380     212 -89.9392     213 -89.9405     214 -89.9407     215 -89.9421
     216 -89.9382



 E-fermi :   1.2020     XC(G=0): -10.3034     alpha+bet : -9.3200

 Fermi energy:         1.2019571304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7051      1.00000
      2     -19.5521      1.00000
      3     -19.5495      1.00000
      4     -19.5347      1.00000
      5     -19.5338      1.00000
      6     -19.4593      1.00000
      7     -19.4593      1.00000
      8     -19.4085      1.00000
      9     -19.4071      1.00000
     10     -19.4054      1.00000
     11     -19.4043      1.00000
     12     -19.4042      1.00000
     13     -19.4042      1.00000
     14     -19.3849      1.00000
     15     -19.3848      1.00000
     16     -19.3814      1.00000
     17     -19.3812      1.00000
     18     -19.3415      1.00000
     19     -19.3414      1.00000
     20     -19.3183      1.00000
     21     -19.3180      1.00000
     22     -19.3141      1.00000
     23     -19.3140      1.00000
     24     -19.2799      1.00000
     25     -19.2796      1.00000
     26     -19.2766      1.00000
     27     -19.2765      1.00000
     28     -19.2596      1.00000
     29     -19.2577      1.00000
     30     -19.2563      1.00000
     31     -19.2554      1.00000
     32     -19.2405      1.00000
     33     -19.2387      1.00000
     34     -19.2371      1.00000
     35     -19.2355      1.00000
     36     -19.1913      1.00000
     37     -18.3652      1.00000
     38     -18.3635      1.00000
     39     -18.3621      1.00000
     40     -18.3615      1.00000
     41     -18.3599      1.00000
     42     -18.3594      1.00000
     43     -18.2995      1.00000
     44     -18.2909      1.00000
     45     -18.2907      1.00000
     46     -18.2880      1.00000
     47     -18.2878      1.00000
     48     -18.2869      1.00000
     49     -18.2868      1.00000
     50     -18.2847      1.00000
     51     -18.2846      1.00000
     52     -18.2667      1.00000
     53     -18.2665      1.00000
     54     -18.2653      1.00000
     55     -18.2653      1.00000
     56     -18.2521      1.00000
     57     -18.2507      1.00000
     58     -18.2249      1.00000
     59     -18.2248      1.00000
     60     -18.2140      1.00000
     61     -18.2137      1.00000
     62     -18.2131      1.00000
     63     -18.2126      1.00000
     64     -18.1766      1.00000
     65     -18.1765      1.00000
     66     -18.1551      1.00000
     67     -18.1551      1.00000
     68     -18.1142      1.00000
     69     -18.1135      1.00000
     70     -18.0878      1.00000
     71     -18.0866      1.00000
     72     -18.0817      1.00000
     73     -18.0817      1.00000
     74     -18.0601      1.00000
     75     -18.0600      1.00000
     76     -18.0588      1.00000
     77     -18.0588      1.00000
     78     -18.0462      1.00000
     79     -18.0300      1.00000
     80     -18.0233      1.00000
     81     -18.0212      1.00000
     82     -18.0170      1.00000
     83     -18.0157      1.00000
     84     -18.0128      1.00000
     85     -18.0128      1.00000
     86     -18.0063      1.00000
     87     -18.0047      1.00000
     88     -18.0040      1.00000
     89     -18.0037      1.00000
     90     -17.9952      1.00000
     91     -17.9950      1.00000
     92     -17.9944      1.00000
     93     -17.9942      1.00000
     94     -17.9924      1.00000
     95     -17.9923      1.00000
     96     -17.9855      1.00000
     97     -17.9851      1.00000
     98     -17.9825      1.00000
     99     -17.9815      1.00000
    100     -17.9804      1.00000
    101     -17.9797      1.00000
    102     -17.9792      1.00000
    103     -17.9727      1.00000
    104     -17.9727      1.00000
    105     -17.9704      1.00000
    106     -17.9703      1.00000
    107     -17.9695      1.00000
    108     -17.9670      1.00000
    109     -17.9660      1.00000
    110     -17.9659      1.00000
    111     -17.9648      1.00000
    112     -17.9648      1.00000
    113     -17.9541      1.00000
    114     -17.9497      1.00000
    115     -17.9468      1.00000
    116     -17.9466      1.00000
    117     -17.9450      1.00000
    118     -17.9448      1.00000
    119     -17.9292      1.00000
    120     -17.9291      1.00000
    121     -17.9251      1.00000
    122     -17.9250      1.00000
    123     -17.9245      1.00000
    124     -17.9226      1.00000
    125     -17.9190      1.00000
    126     -17.9184      1.00000
    127     -17.9183      1.00000
    128     -17.9164      1.00000
    129     -17.9160      1.00000
    130     -17.9148      1.00000
    131     -17.9147      1.00000
    132     -17.9131      1.00000
    133     -17.9059      1.00000
    134     -17.9054      1.00000
    135     -17.8995      1.00000
    136     -17.8957      1.00000
    137     -17.8957      1.00000
    138     -17.8928      1.00000
    139     -17.8928      1.00000
    140     -17.8878      1.00000
    141     -17.8877      1.00000
    142     -17.8834      1.00000
    143     -17.8803      1.00000
    144     -17.8478      1.00000
    145      -6.8946      1.00000
    146      -6.8936      1.00000
    147      -6.8388      1.00000
    148      -6.8373      1.00000
    149      -6.8333      1.00000
    150      -6.8330      1.00000
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    741       1.6087      0.00000
    742       1.6088      0.00000
    743       1.6353      0.00000
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    746       1.6382      0.00000
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    749       1.6820      0.00000
    750       1.6843      0.00000
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    752       1.7404      0.00000
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    755       1.8074      0.00000
    756       1.8705      0.00000
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    772       8.9306      0.00000
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    774       9.0693      0.00000
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    830      11.0442      0.00000
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    895      12.2718      0.00000
    896      12.2827      0.00000
 Fermi energy:         1.2019571304

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4693      1.00000
      2     -19.3125      1.00000
      3     -19.3089      1.00000
      4     -19.2967      1.00000
      5     -19.2959      1.00000
      6     -19.2173      1.00000
      7     -19.2173      1.00000
      8     -19.1663      1.00000
      9     -19.1648      1.00000
     10     -19.1645      1.00000
     11     -19.1644      1.00000
     12     -19.1620      1.00000
     13     -19.1610      1.00000
     14     -19.1366      1.00000
     15     -19.1365      1.00000
     16     -19.1322      1.00000
     17     -19.1321      1.00000
     18     -19.1002      1.00000
     19     -19.1001      1.00000
     20     -19.0726      1.00000
     21     -19.0724      1.00000
     22     -19.0674      1.00000
     23     -19.0673      1.00000
     24     -19.0318      1.00000
     25     -19.0316      1.00000
     26     -19.0276      1.00000
     27     -19.0275      1.00000
     28     -19.0118      1.00000
     29     -19.0100      1.00000
     30     -18.9962      1.00000
     31     -18.9916      1.00000
     32     -18.9855      1.00000
     33     -18.9836      1.00000
     34     -18.9807      1.00000
     35     -18.9793      1.00000
     36     -18.9368      1.00000
     37     -18.1923      1.00000
     38     -18.1898      1.00000
     39     -18.1601      1.00000
     40     -18.1585      1.00000
     41     -18.1585      1.00000
     42     -18.1568      1.00000
     43     -18.0777      1.00000
     44     -18.0775      1.00000
     45     -18.0738      1.00000
     46     -18.0737      1.00000
     47     -18.0737      1.00000
     48     -18.0646      1.00000
     49     -18.0645      1.00000
     50     -18.0608      1.00000
     51     -18.0608      1.00000
     52     -18.0520      1.00000
     53     -18.0518      1.00000
     54     -18.0501      1.00000
     55     -18.0501      1.00000
     56     -18.0048      1.00000
     57     -18.0041      1.00000
     58     -17.9796      1.00000
     59     -17.9793      1.00000
     60     -17.9783      1.00000
     61     -17.9772      1.00000
     62     -17.9657      1.00000
     63     -17.9657      1.00000
     64     -17.9305      1.00000
     65     -17.9305      1.00000
     66     -17.9112      1.00000
     67     -17.9111      1.00000
     68     -17.8786      1.00000
     69     -17.8755      1.00000
     70     -17.8716      1.00000
     71     -17.8712      1.00000
     72     -17.8474      1.00000
     73     -17.8170      1.00000
     74     -17.8168      1.00000
     75     -17.7617      1.00000
     76     -17.7616      1.00000
     77     -17.7599      1.00000
     78     -17.7598      1.00000
     79     -17.7513      1.00000
     80     -17.7455      1.00000
     81     -17.7446      1.00000
     82     -17.7429      1.00000
     83     -17.7426      1.00000
     84     -17.7351      1.00000
     85     -17.7350      1.00000
     86     -17.7211      1.00000
     87     -17.7210      1.00000
     88     -17.7196      1.00000
     89     -17.7189      1.00000
     90     -17.7168      1.00000
     91     -17.7155      1.00000
     92     -17.6986      1.00000
     93     -17.6985      1.00000
     94     -17.6955      1.00000
     95     -17.6955      1.00000
     96     -17.6750      1.00000
     97     -17.6749      1.00000
     98     -17.6710      1.00000
     99     -17.6709      1.00000
    100     -17.6636      1.00000
    101     -17.6630      1.00000
    102     -17.6587      1.00000
    103     -17.6585      1.00000
    104     -17.6575      1.00000
    105     -17.6572      1.00000
    106     -17.6503      1.00000
    107     -17.6496      1.00000
    108     -17.6432      1.00000
    109     -17.6387      1.00000
    110     -17.6387      1.00000
    111     -17.6369      1.00000
    112     -17.6368      1.00000
    113     -17.6269      1.00000
    114     -17.6261      1.00000
    115     -17.6256      1.00000
    116     -17.6240      1.00000
    117     -17.6120      1.00000
    118     -17.6079      1.00000
    119     -17.6017      1.00000
    120     -17.6016      1.00000
    121     -17.5998      1.00000
    122     -17.5973      1.00000
    123     -17.5972      1.00000
    124     -17.5968      1.00000
    125     -17.5955      1.00000
    126     -17.5932      1.00000
    127     -17.5932      1.00000
    128     -17.5925      1.00000
    129     -17.5919      1.00000
    130     -17.5888      1.00000
    131     -17.5873      1.00000
    132     -17.5865      1.00000
    133     -17.5818      1.00000
    134     -17.5785      1.00000
    135     -17.5784      1.00000
    136     -17.5557      1.00000
    137     -17.5557      1.00000
    138     -17.5527      1.00000
    139     -17.5526      1.00000
    140     -17.5470      1.00000
    141     -17.5470      1.00000
    142     -17.5329      1.00000
    143     -17.5300      1.00000
    144     -17.4955      1.00000
    145      -6.3439      1.00000
    146      -6.3429      1.00000
    147      -6.3018      1.00000
    148      -6.2392      1.00000
    149      -6.2381      1.00000
    150      -6.2133      1.00000
    151      -6.2132      1.00000
    152      -6.1862      1.00000
    153      -6.1861      1.00000
    154      -6.1527      1.00000
    155      -6.1517      1.00000
    156      -6.1490      1.00000
    157      -6.1476      1.00000
    158      -6.1475      1.00000
    159      -6.1192      1.00000
    160      -6.1191      1.00000
    161      -6.1048      1.00000
    162      -6.1007      1.00000
    163      -6.0916      1.00000
    164      -6.0905      1.00000
    165      -6.0863      1.00000
    166      -6.0851      1.00000
    167      -6.0469      1.00000
    168      -6.0467      1.00000
    169      -6.0424      1.00000
    170      -6.0423      1.00000
    171      -6.0224      1.00000
    172      -6.0165      1.00000
    173      -6.0164      1.00000
    174      -6.0149      1.00000
    175      -6.0106      1.00000
    176      -6.0106      1.00000
    177      -5.9568      1.00000
    178      -5.9566      1.00000
    179      -5.9506      1.00000
    180      -5.9504      1.00000
    181      -4.8792      1.00000
    182      -4.8177      1.00000
    183      -4.8144      1.00000
    184      -4.7243      1.00000
    185      -4.7243      1.00000
    186      -4.7048      1.00000
    187      -4.7040      1.00000
    188      -4.7023      1.00000
    189      -4.7018      1.00000
    190      -4.6960      1.00000
    191      -4.6959      1.00000
    192      -4.6941      1.00000
    193      -4.6940      1.00000
    194      -4.6807      1.00000
    195      -4.6807      1.00000
    196      -4.6768      1.00000
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    198      -4.6390      1.00000
    199      -4.6385      1.00000
    200      -4.6171      1.00000
    201      -4.6170      1.00000
    202      -4.6046      1.00000
    203      -4.6022      1.00000
    204      -4.5612      1.00000
    205      -4.5603      1.00000
    206      -4.5600      1.00000
    207      -4.5599      1.00000
    208      -4.5598      1.00000
    209      -4.5596      1.00000
    210      -4.5581      1.00000
    211      -4.5580      1.00000
    212      -4.5369      1.00000
    213      -4.5313      1.00000
    214      -4.5313      1.00000
    215      -4.4935      1.00000
    216      -4.4898      1.00000
    217      -4.4214      1.00000
    218      -4.4212      1.00000
    219      -4.4196      1.00000
    220      -4.4178      1.00000
    221      -4.4169      1.00000
    222      -4.4168      1.00000
    223      -4.4016      1.00000
    224      -4.4007      1.00000
    225      -4.3999      1.00000
    226      -4.3997      1.00000
    227      -4.3077      1.00000
    228      -4.3070      1.00000
    229      -4.3070      1.00000
    230      -4.3059      1.00000
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    234      -4.3043      1.00000
    235      -4.3009      1.00000
    236      -4.3008      1.00000
    237      -4.2974      1.00000
    238      -4.2974      1.00000
    239      -4.2944      1.00000
    240      -4.2943      1.00000
    241      -4.2916      1.00000
    242      -4.2915      1.00000
    243      -4.2665      1.00000
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    245      -4.2312      1.00000
    246      -4.2277      1.00000
    247      -4.2232      1.00000
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    249      -4.1424      1.00000
    250      -4.1423      1.00000
    251      -4.1019      1.00000
    252      -4.0974      1.00000
    253      -4.0764      1.00000
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    255      -4.0555      1.00000
    256      -4.0531      1.00000
    257      -4.0530      1.00000
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    259      -4.0484      1.00000
    260      -4.0448      1.00000
    261      -4.0434      1.00000
    262      -4.0432      1.00000
    263      -4.0417      1.00000
    264      -4.0240      1.00000
    265      -4.0227      1.00000
    266      -4.0222      1.00000
    267      -4.0181      1.00000
    268      -3.9922      1.00000
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    270      -3.9886      1.00000
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    272      -3.9770      1.00000
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    274      -3.9754      1.00000
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    438      -1.5386      1.00000
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    440      -1.4407      1.00000
    441      -1.4385      1.00000
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    451      -1.3555      1.00000
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    455      -1.3209      1.00000
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    472      -1.0876      1.00000
    473      -1.0876      1.00000
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    552      -0.1726      1.00000
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    554      -0.1422      1.00000
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    559      -0.1341      1.00000
    560      -0.0762      1.00000
    561      -0.0681      1.00000
    562      -0.0442      1.00000
    563      -0.0430      1.00000
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    565      -0.0373      1.00000
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    567      -0.0305      1.00000
    568      -0.0295      1.00000
    569      -0.0294      1.00000
    570      -0.0089      1.00000
    571       0.0104      1.00000
    572       0.0105      1.00000
    573       0.0291      1.00000
    574       0.0304      1.00000
    575       0.0959      1.00000
    576       0.0959      1.00000
    577       2.6386      0.00000
    578       2.6400      0.00000
    579       2.6405      0.00000
    580       2.6407      0.00000
    581       2.6596      0.00000
    582       2.6596      0.00000
    583       2.6602      0.00000
    584       2.6603      0.00000
    585       2.6652      0.00000
    586       2.6659      0.00000
    587       2.6750      0.00000
    588       2.6751      0.00000
    589       2.6754      0.00000
    590       2.6769      0.00000
    591       2.6807      0.00000
    592       2.6818      0.00000
    593       2.6820      0.00000
    594       2.6820      0.00000
    595       2.6885      0.00000
    596       2.6896      0.00000
    597       2.7084      0.00000
    598       2.7118      0.00000
    599       2.7118      0.00000
    600       2.7128      0.00000
    601       2.7129      0.00000
    602       2.7134      0.00000
    603       2.7135      0.00000
    604       2.7137      0.00000
    605       2.7138      0.00000
    606       2.7146      0.00000
    607       2.7147      0.00000
    608       2.7441      0.00000
    609       2.7441      0.00000
    610       2.7547      0.00000
    611       2.7562      0.00000
    612       2.7666      0.00000
    613       2.7836      0.00000
    614       2.7837      0.00000
    615       2.7934      0.00000
    616       2.7935      0.00000
    617       2.7945      0.00000
    618       2.7945      0.00000
    619       2.8847      0.00000
    620       2.8851      0.00000
    621       2.8856      0.00000
    622       2.8858      0.00000
    623       2.9166      0.00000
    624       2.9175      0.00000
    625       2.9457      0.00000
    626       2.9460      0.00000
    627       2.9468      0.00000
    628       2.9474      0.00000
    629       2.9520      0.00000
    630       2.9524      0.00000
    631       2.9573      0.00000
    632       3.0110      0.00000
    633       3.0110      0.00000
    634       3.0137      0.00000
    635       3.0138      0.00000
    636       3.0191      0.00000
    637       3.0195      0.00000
    638       3.0227      0.00000
    639       3.0227      0.00000
    640       3.0234      0.00000
    641       3.0235      0.00000
    642       3.0352      0.00000
    643       3.0352      0.00000
    644       3.0437      0.00000
    645       3.0479      0.00000
    646       3.1050      0.00000
    647       3.1548      0.00000
    648       3.1549      0.00000
    649       3.2254      0.00000
    650       3.2897      0.00000
    651       3.2898      0.00000
    652       3.2967      0.00000
    653       3.3013      0.00000
    654       3.3199      0.00000
    655       3.3200      0.00000
    656       3.3254      0.00000
    657       3.3255      0.00000
    658       3.3290      0.00000
    659       3.3291      0.00000
    660       3.3833      0.00000
    661       3.3833      0.00000
    662       3.3849      0.00000
    663       3.3849      0.00000
    664       3.3872      0.00000
    665       3.3876      0.00000
    666       3.3876      0.00000
    667       3.3880      0.00000
    668       3.3885      0.00000
    669       3.3885      0.00000
    670       3.4029      0.00000
    671       3.4242      0.00000
    672       3.4253      0.00000
    673       3.4307      0.00000
    674       3.4313      0.00000
    675       3.4330      0.00000
    676       3.4331      0.00000
    677       3.4561      0.00000
    678       3.4562      0.00000
    679       3.4572      0.00000
    680       3.4573      0.00000
    681       3.4635      0.00000
    682       3.4654      0.00000
    683       3.4684      0.00000
    684       3.4689      0.00000
    685       3.4691      0.00000
    686       3.4699      0.00000
    687       3.4703      0.00000
    688       3.4807      0.00000
    689       3.4808      0.00000
    690       3.4838      0.00000
    691       3.4839      0.00000
    692       3.4866      0.00000
    693       3.4867      0.00000
    694       3.5356      0.00000
    695       3.5396      0.00000
    696       3.5414      0.00000
    697       3.5686      0.00000
    698       3.5687      0.00000
    699       3.5697      0.00000
    700       3.5697      0.00000
    701       3.5760      0.00000
    702       3.5760      0.00000
    703       3.5957      0.00000
    704       3.5962      0.00000
    705       3.5973      0.00000
    706       3.5974      0.00000
    707       3.6016      0.00000
    708       3.6023      0.00000
    709       3.6219      0.00000
    710       3.6219      0.00000
    711       3.6232      0.00000
    712       3.6232      0.00000
    713       3.6352      0.00000
    714       3.6353      0.00000
    715       3.6967      0.00000
    716       3.6979      0.00000
    717       3.6982      0.00000
    718       3.6986      0.00000
    719       3.7093      0.00000
    720       3.7093      0.00000
    721       3.7116      0.00000
    722       3.7117      0.00000
    723       3.7151      0.00000
    724       3.7152      0.00000
    725       3.7548      0.00000
    726       3.7549      0.00000
    727       3.7671      0.00000
    728       3.7679      0.00000
    729       3.7680      0.00000
    730       3.7686      0.00000
    731       3.7690      0.00000
    732       3.7702      0.00000
    733       3.7718      0.00000
    734       3.7719      0.00000
    735       3.7845      0.00000
    736       3.7845      0.00000
    737       3.7879      0.00000
    738       3.7879      0.00000
    739       3.8238      0.00000
    740       3.8239      0.00000
    741       3.8256      0.00000
    742       3.8264      0.00000
    743       3.8271      0.00000
    744       3.8278      0.00000
    745       3.8348      0.00000
    746       3.8348      0.00000
    747       3.8349      0.00000
    748       3.8359      0.00000
    749       3.8688      0.00000
    750       3.8703      0.00000
    751       3.9198      0.00000
    752       3.9214      0.00000
    753       3.9228      0.00000
    754       3.9232      0.00000
    755       3.9234      0.00000
    756       3.9833      0.00000
    757       6.9952      0.00000
    758       8.0549      0.00000
    759       8.0554      0.00000
    760       8.1428      0.00000
    761       8.1437      0.00000
    762       8.7572      0.00000
    763       8.7572      0.00000
    764       8.9517      0.00000
    765       8.9523      0.00000
    766       8.9530      0.00000
    767       8.9544      0.00000
    768       9.2211      0.00000
    769       9.2211      0.00000
    770       9.3940      0.00000
    771       9.3941      0.00000
    772       9.3966      0.00000
    773       9.3968      0.00000
    774       9.5410      0.00000
    775       9.5410      0.00000
    776       9.7468      0.00000
    777       9.7469      0.00000
    778       9.7483      0.00000
    779       9.7484      0.00000
    780       9.9578      0.00000
    781       9.9578      0.00000
    782       9.9590      0.00000
    783       9.9592      0.00000
    784      10.0656      0.00000
    785      10.0695      0.00000
    786      10.1035      0.00000
    787      10.1039      0.00000
    788      10.2715      0.00000
    789      10.2731      0.00000
    790      10.2737      0.00000
    791      10.2744      0.00000
    792      10.5771      0.00000
    793      10.5779      0.00000
    794      10.5811      0.00000
    795      10.5822      0.00000
    796      10.9433      0.00000
    797      10.9434      0.00000
    798      10.9440      0.00000
    799      10.9441      0.00000
    800      10.9637      0.00000
    801      11.0273      0.00000
    802      11.0303      0.00000
    803      11.0517      0.00000
    804      11.0540      0.00000
    805      11.0542      0.00000
    806      11.0560      0.00000
    807      11.0804      0.00000
    808      11.0805      0.00000
    809      11.0867      0.00000
    810      11.0870      0.00000
    811      11.1052      0.00000
    812      11.1052      0.00000
    813      11.1139      0.00000
    814      11.1139      0.00000
    815      11.1317      0.00000
    816      11.1344      0.00000
    817      11.1663      0.00000
    818      11.1684      0.00000
    819      11.2704      0.00000
    820      11.2749      0.00000
    821      11.2796      0.00000
    822      11.2831      0.00000
    823      11.3380      0.00000
    824      11.3501      0.00000
    825      11.3501      0.00000
    826      11.3771      0.00000
    827      11.3773      0.00000
    828      11.3797      0.00000
    829      11.3798      0.00000
    830      11.3957      0.00000
    831      11.3958      0.00000
    832      11.4367      0.00000
    833      11.4392      0.00000
    834      11.4417      0.00000
    835      11.4443      0.00000
    836      11.5625      0.00000
    837      11.5626      0.00000
    838      11.6088      0.00000
    839      11.6091      0.00000
    840      11.6392      0.00000
    841      11.6393      0.00000
    842      11.6415      0.00000
    843      11.6416      0.00000
    844      11.6726      0.00000
    845      11.6727      0.00000
    846      11.6771      0.00000
    847      11.6801      0.00000
    848      11.6807      0.00000
    849      11.6847      0.00000
    850      11.7516      0.00000
    851      11.7517      0.00000
    852      11.7605      0.00000
    853      11.7617      0.00000
    854      11.7806      0.00000
    855      11.8027      0.00000
    856      11.8028      0.00000
    857      11.8070      0.00000
    858      11.8070      0.00000
    859      11.8158      0.00000
    860      11.8172      0.00000
    861      11.8480      0.00000
    862      11.8485      0.00000
    863      11.8528      0.00000
    864      11.8530      0.00000
    865      11.8781      0.00000
    866      11.8805      0.00000
    867      11.8996      0.00000
    868      11.9025      0.00000
    869      11.9038      0.00000
    870      11.9042      0.00000
    871      11.9723      0.00000
    872      11.9974      0.00000
    873      11.9996      0.00000
    874      12.0659      0.00000
    875      12.0739      0.00000
    876      12.1868      0.00000
    877      12.1949      0.00000
    878      12.1966      0.00000
    879      12.2206      0.00000
    880      12.2207      0.00000
    881      12.2218      0.00000
    882      12.2220      0.00000
    883      12.2254      0.00000
    884      12.2294      0.00000
    885      12.2840      0.00000
    886      12.2841      0.00000
    887      12.4422      0.00000
    888      12.5122      0.00000
    889      12.5123      0.00000
    890      12.5286      0.00000
    891      12.5433      0.00000
    892      12.5557      0.00000
    893      12.5591      0.00000
    894      12.5606      0.00000
    895      12.5985      0.00000
    896      12.6025      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.685  -0.063  -0.101  -0.048  -0.149 -11.075  -0.061  -0.097
 -0.063 -10.960   0.035  -0.123  -0.024  -0.061 -11.341   0.034
 -0.101   0.035 -10.503   0.039   0.138  -0.097   0.034 -10.900
 -0.048  -0.123   0.039 -10.711   0.050  -0.046  -0.119   0.038
 -0.149  -0.024   0.138   0.050 -10.653  -0.144  -0.024   0.134
-11.075  -0.061  -0.097  -0.046  -0.144 -11.428  -0.058  -0.094
 -0.061 -11.341   0.034  -0.119  -0.024  -0.058 -11.685   0.033
 -0.097   0.034 -10.900   0.038   0.134  -0.094   0.033 -11.258
 -0.046  -0.119   0.038 -11.101   0.049  -0.045  -0.116   0.037
 -0.144  -0.024   0.134   0.049 -11.045  -0.139  -0.023   0.129
 -0.001  -0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.014  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.048   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.043   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.028   0.223   0.104   0.093  -8.190   0.028   0.215
  0.028  -7.547  -0.032   0.005   0.025   0.028  -8.048  -0.031
  0.223  -0.032  -7.884  -0.005  -0.235   0.215  -0.031  -8.375
  0.104   0.005  -0.005  -7.590  -0.122   0.101   0.005  -0.005
  0.093   0.025  -0.235  -0.122  -7.703   0.091   0.024  -0.227
 -8.190   0.028   0.215   0.101   0.091  -8.645   0.027   0.208
  0.028  -8.048  -0.031   0.005   0.024   0.027  -8.507  -0.030
  0.215  -0.031  -8.375  -0.005  -0.227   0.208  -0.030  -8.825
  0.101   0.005  -0.005  -8.090  -0.118   0.098   0.005  -0.004
  0.091   0.024  -0.227  -0.118  -8.199   0.088   0.024  -0.220
  0.057  -0.015   0.004   0.024  -0.061   0.057  -0.015   0.004
  0.112  -0.030   0.008   0.046  -0.121   0.111  -0.030   0.008
 -0.008   0.027  -0.006  -0.008  -0.034  -0.006   0.025  -0.005
 -0.008  -0.012  -0.042   0.032   0.003  -0.007  -0.011  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.013   0.033  -0.008
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.013  -0.050
 -0.045  -0.010   0.011   0.042   0.038  -0.041  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.964  -0.249   2.054  -1.600   1.811  -9.309   0.304  -1.307   1.903  -1.202  -0.687   0.114  -0.695  -0.185  -0.978   0.106
 -0.249  10.807   0.355   0.019  -1.930   0.302  -8.500  -0.412   0.054   2.009   0.179  -0.036   0.777  -0.290  -0.035  -0.114
  2.054   0.355   9.148  -2.086  -2.444  -1.304  -0.413  -8.208   1.786   1.617   0.095  -0.066   0.002  -1.295  -0.118   0.012
 -1.600   0.019  -2.086  10.098   0.549   1.905   0.051   1.783  -7.993  -0.823  -0.482   0.044   0.032   0.518   0.739  -0.006
  1.811  -1.930  -2.444   0.549   9.938  -1.202   2.006   1.622  -0.820  -8.395   0.705  -0.076  -1.048   0.224   0.246   0.166
 -9.309   0.302  -1.304   1.905  -1.202   8.921  -0.367   0.639  -2.210   0.691   0.735  -0.141   0.708   0.169   1.081  -0.105
  0.304  -8.500  -0.413   0.051   2.006  -0.367   7.514   0.480  -0.130  -2.103  -0.184   0.042  -0.812   0.311   0.048   0.128
 -1.307  -0.412  -8.208   1.783   1.622   0.639   0.480   8.451  -1.569  -0.872  -0.109   0.063   0.028   1.417   0.026  -0.014
  1.903   0.054   1.786  -7.993  -0.820  -2.210  -0.130  -1.569   7.183   1.104   0.524  -0.071  -0.019  -0.551  -0.799   0.003
 -1.202   2.009   1.617  -0.823  -8.395   0.691  -2.103  -0.872   1.104   8.092  -0.806   0.113   1.114  -0.196  -0.335  -0.185
 -0.687   0.179   0.095  -0.482   0.705   0.735  -0.184  -0.109   0.524  -0.806   3.293  -0.615   0.077   0.041  -0.070  -0.017
  0.114  -0.036  -0.066   0.044  -0.076  -0.141   0.042   0.063  -0.071   0.113  -0.615   0.143  -0.018  -0.004   0.012   0.003
 -0.695   0.777   0.002   0.032  -1.048   0.708  -0.812   0.028  -0.019   1.114   0.077  -0.018   0.623  -0.023   0.074  -0.103
 -0.185  -0.290  -1.295   0.518   0.224   0.169   0.311   1.417  -0.551  -0.196   0.041  -0.004  -0.023   0.509   0.064   0.004
 -0.978  -0.035  -0.118   0.739   0.246   1.081   0.048   0.026  -0.799  -0.335  -0.070   0.012   0.074   0.064   0.438  -0.012
  0.106  -0.114   0.012  -0.006   0.166  -0.105   0.128  -0.014   0.003  -0.185  -0.017   0.003  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.209  -0.056  -0.017  -0.008  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.161  -0.005  -0.021  -0.118  -0.045  -0.190   0.001   0.024   0.136   0.067   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.688  -0.005   2.710  -0.278   2.480  -5.099   0.031  -2.087   0.309  -1.973   0.012  -0.037  -0.317  -0.184  -0.196   0.036
 -0.005   9.212   0.076   0.168  -0.888   0.027  -6.238  -0.083  -0.118   0.765  -0.004   0.003   0.274  -0.105  -0.061  -0.014
  2.710   0.076   5.179  -1.946  -3.021  -2.093  -0.090  -3.167   1.607   2.319  -0.077  -0.024   0.027  -0.335  -0.214   0.006
 -0.278   0.168  -1.946   8.224  -0.094   0.313  -0.120   1.600  -5.462  -0.017  -0.081  -0.039   0.014   0.275   0.207  -0.007
  2.480  -0.888  -3.021  -0.094   6.968  -1.979   0.760   2.323  -0.011  -4.518   0.053   0.067  -0.343   0.180  -0.041   0.023
 -5.099   0.027  -2.093   0.313  -1.979   3.248  -0.036   1.643  -0.265   1.562  -0.025   0.030   0.227   0.139   0.120  -0.025
  0.031  -6.238  -0.090  -0.120   0.760  -0.036   4.120   0.074   0.083  -0.618   0.007  -0.002  -0.194   0.073   0.041   0.011
 -2.087  -0.083  -3.167   1.600   2.323   1.643   0.074   1.739  -1.285  -1.824   0.059   0.015  -0.027   0.217   0.182  -0.005
  0.309  -0.118   1.607  -5.462  -0.011  -0.265   0.083  -1.285   3.537   0.027   0.043   0.028  -0.013  -0.198  -0.141   0.005
 -1.973   0.765   2.319  -0.017  -4.518   1.562  -0.618  -1.824   0.027   2.792  -0.012  -0.050   0.236  -0.140   0.048  -0.017
  0.012  -0.004  -0.077  -0.081   0.053  -0.025   0.007   0.059   0.043  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.003  -0.024  -0.039   0.067   0.030  -0.002   0.015   0.028  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.274   0.027   0.014  -0.343   0.227  -0.194  -0.027  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.335   0.275   0.180   0.139   0.073   0.217  -0.198  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.061  -0.214   0.207  -0.041   0.120   0.041   0.182  -0.141   0.048  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.036  -0.014   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006   0.000  -0.003   0.000   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.002  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.792   6.017   7.312
    2        0.502   0.791   6.016   7.309
    3        0.503   0.793   6.019   7.315
    4        0.502   0.792   6.017   7.311
    5        0.502   0.792   6.018   7.312
    6        0.503   0.793   6.018   7.314
    7        0.502   0.792   6.017   7.310
    8        0.502   0.792   6.017   7.310
    9        0.503   0.793   6.018   7.314
   10        0.502   0.792   6.017   7.310
   11        0.502   0.792   6.017   7.311
   12        0.503   0.793   6.018   7.314
   13        0.502   0.792   6.017   7.311
   14        0.502   0.792   6.018   7.312
   15        0.503   0.793   6.018   7.314
   16        0.502   0.792   6.017   7.312
   17        0.502   0.791   6.016   7.309
   18        0.503   0.793   6.018   7.314
   19        0.502   0.792   6.017   7.312
   20        0.502   0.791   6.016   7.309
   21        0.503   0.793   6.018   7.314
   22        0.502   0.792   6.017   7.311
   23        0.502   0.792   6.017   7.312
   24        0.503   0.794   6.018   7.315
   25        0.502   0.792   6.017   7.310
   26        0.502   0.792   6.017   7.310
   27        0.503   0.793   6.018   7.314
   28        0.502   0.792   6.017   7.311
   29        0.502   0.792   6.017   7.311
   30        0.503   0.793   6.018   7.314
   31        0.502   0.792   6.017   7.311
   32        0.502   0.792   6.018   7.312
   33        0.503   0.793   6.018   7.314
   34        0.502   0.792   6.017   7.312
   35        0.502   0.791   6.016   7.309
   36        0.503   0.793   6.018   7.315
   37        1.599   3.544   0.000   5.143
   38        1.600   3.540   0.000   5.140
   39        1.599   3.544   0.000   5.143
   40        1.600   3.540   0.000   5.140
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.159
   43        1.598   3.560   0.000   5.158
   44        1.598   3.561   0.000   5.159
   45        1.599   3.545   0.000   5.143
   46        1.600   3.540   0.000   5.140
   47        1.599   3.543   0.000   5.142
   48        1.600   3.540   0.000   5.140
   49        1.598   3.562   0.000   5.159
   50        1.598   3.562   0.000   5.159
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.142
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.562   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.142
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.143
   64        1.600   3.540   0.000   5.140
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.540   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.540   0.000   5.140
   73        1.598   3.561   0.000   5.159
   74        1.598   3.562   0.000   5.159
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.158
   77        1.599   3.544   0.000   5.142
   78        1.600   3.540   0.000   5.140
   79        1.599   3.543   0.000   5.142
   80        1.600   3.540   0.000   5.140
   81        1.598   3.562   0.000   5.159
   82        1.598   3.561   0.000   5.159
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.545   0.000   5.143
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.158
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.541   0.000   5.140
   95        1.599   3.544   0.000   5.142
   96        1.600   3.540   0.000   5.140
   97        1.598   3.562   0.000   5.159
   98        1.598   3.562   0.000   5.159
   99        1.598   3.562   0.000   5.160
  100        1.598   3.560   0.000   5.158
  101        1.599   3.543   0.000   5.142
  102        1.600   3.540   0.000   5.140
  103        1.599   3.544   0.000   5.143
  104        1.600   3.540   0.000   5.140
  105        1.598   3.562   0.000   5.159
  106        1.598   3.562   0.000   5.160
  107        1.598   3.561   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.540   0.000   5.140
  111        1.599   3.544   0.000   5.143
  112        1.600   3.540   0.000   5.140
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.159
  115        1.598   3.560   0.000   5.158
  116        1.598   3.561   0.000   5.159
  117        1.599   3.545   0.000   5.143
  118        1.600   3.540   0.000   5.140
  119        1.599   3.543   0.000   5.142
  120        1.600   3.540   0.000   5.140
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.159
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.142
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.562   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.142
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.143
  136        1.600   3.540   0.000   5.140
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.540   0.000   5.140
  143        1.599   3.544   0.000   5.142
  144        1.600   3.540   0.000   5.140
  145        1.598   3.561   0.000   5.159
  146        1.598   3.562   0.000   5.159
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.142
  150        1.600   3.540   0.000   5.140
  151        1.599   3.543   0.000   5.142
  152        1.600   3.540   0.000   5.140
  153        1.598   3.562   0.000   5.159
  154        1.598   3.561   0.000   5.159
  155        1.598   3.561   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.545   0.000   5.143
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.158
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.544   0.000   5.143
  168        1.600   3.540   0.000   5.140
  169        1.598   3.562   0.000   5.159
  170        1.598   3.562   0.000   5.159
  171        1.598   3.562   0.000   5.160
  172        1.598   3.560   0.000   5.158
  173        1.599   3.543   0.000   5.142
  174        1.600   3.540   0.000   5.140
  175        1.599   3.544   0.000   5.143
  176        1.600   3.540   0.000   5.140
  177        1.598   3.562   0.000   5.159
  178        1.598   3.562   0.000   5.160
  179        1.598   3.561   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.678
  182        0.659   1.020   0.000   1.679
  183        0.659   1.020   0.000   1.679
  184        0.659   1.019   0.000   1.678
  185        0.659   1.019   0.000   1.678
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.678
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.019   0.000   1.678
  198        0.659   1.020   0.000   1.678
  199        0.659   1.020   0.000   1.679
  200        0.659   1.020   0.000   1.679
  201        0.659   1.020   0.000   1.679
  202        0.659   1.019   0.000   1.678
  203        0.659   1.019   0.000   1.678
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.678
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.678
  215        0.659   1.019   0.000   1.678
  216        0.659   1.020   0.000   1.678
--------------------------------------------------
tot        271.992 576.667 216.6251065.283



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.218   3.307
    2        0.021   0.069   3.220   3.309
    3        0.020   0.069   3.217   3.306
    4        0.021   0.069   3.218   3.308
    5        0.021   0.069   3.218   3.308
    6        0.021   0.069   3.218   3.307
    7        0.021   0.069   3.218   3.307
    8        0.021   0.069   3.218   3.308
    9        0.021   0.069   3.216   3.305
   10        0.021   0.069   3.218   3.307
   11        0.021   0.069   3.218   3.308
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.219   3.308
   14        0.021   0.069   3.218   3.307
   15        0.021   0.069   3.218   3.307
   16        0.021   0.069   3.218   3.307
   17        0.021   0.069   3.220   3.310
   18        0.020   0.069   3.217   3.306
   19        0.021   0.069   3.218   3.307
   20        0.021   0.069   3.220   3.309
   21        0.020   0.069   3.217   3.306
   22        0.021   0.069   3.219   3.308
   23        0.021   0.069   3.218   3.308
   24        0.021   0.069   3.218   3.307
   25        0.021   0.069   3.218   3.307
   26        0.021   0.069   3.218   3.308
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.218   3.307
   29        0.021   0.069   3.218   3.308
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.219   3.308
   32        0.021   0.069   3.218   3.307
   33        0.021   0.069   3.218   3.307
   34        0.021   0.069   3.218   3.307
   35        0.021   0.069   3.220   3.310
   36        0.020   0.069   3.217   3.306
   37        0.006   0.137   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.142
   40        0.006   0.117   0.000   0.123
   41        0.009   0.044   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.143
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.053
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.135   0.000   0.142
   56        0.006   0.117   0.000   0.123
   57        0.009   0.044   0.000   0.052
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.142
   62        0.006   0.118   0.000   0.124
   63        0.006   0.136   0.000   0.143
   64        0.006   0.118   0.000   0.124
   65        0.009   0.044   0.000   0.053
   66        0.009   0.044   0.000   0.053
   67        0.012   0.132   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.136   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.136   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.044   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.132   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.136   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.136   0.000   0.142
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.044   0.000   0.053
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.135   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.137   0.000   0.143
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.053
   90        0.009   0.044   0.000   0.053
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.044   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.135   0.000   0.142
  102        0.006   0.117   0.000   0.123
  103        0.006   0.137   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.044   0.000   0.053
  106        0.009   0.044   0.000   0.052
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.137   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.142
  112        0.006   0.117   0.000   0.123
  113        0.009   0.044   0.000   0.052
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.143
  118        0.006   0.117   0.000   0.123
  119        0.006   0.135   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.053
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.135   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.044   0.000   0.052
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.142
  134        0.006   0.118   0.000   0.124
  135        0.006   0.136   0.000   0.143
  136        0.006   0.118   0.000   0.124
  137        0.009   0.044   0.000   0.053
  138        0.009   0.044   0.000   0.053
  139        0.012   0.132   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.136   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.136   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.044   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.132   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.136   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.136   0.000   0.142
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.044   0.000   0.053
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.143
  157        0.006   0.135   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.137   0.000   0.143
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.053
  162        0.009   0.044   0.000   0.053
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.044   0.000   0.053
  170        0.009   0.044   0.000   0.052
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.135   0.000   0.142
  174        0.006   0.117   0.000   0.123
  175        0.006   0.137   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.044   0.000   0.053
  178        0.009   0.044   0.000   0.052
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.292  18.792 115.843 136.928

    CHARGE:  cpu time      0.1248: real time      0.1248
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0358: real time      1.0365
    STRESS:  cpu time      7.3192: real time      7.3239
    FORCOR:  cpu time      1.1289: real time      1.1294
    FORHAR:  cpu time      0.0280: real time      0.0280
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.57696  3260.57696  3260.57696
  Ewald  -23353.47101-17284.49817-19435.48606    -0.46039     0.10232  1321.42345
  Hartree  8129.13054 10874.19815 10114.55830    -0.26821     0.07747   628.70639
  E(xc)   -6626.24465 -6634.19799 -6630.83101     0.00066     0.00120     2.82147
  Local   -3793.36373-12474.42472 -9616.81223     0.72555    -0.18438 -1990.90303
  n-local -2856.06546 -2776.19321 -2808.92671    -0.00847    -0.00628     0.43988
  augment  2455.39104  2406.37488  2426.38382    -0.00054     0.00076    -3.72920
  Kinetic 22783.15472 22627.18739 22689.18866     0.00807     0.00887    40.89524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89157    -0.97672    -1.34826    -0.00333    -0.00005    -0.34579
  in kB      -0.53258    -0.58344    -0.80538    -0.00199    -0.00003    -0.20656
  external pressure =       -0.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.16
      direct lattice vectors                 reciprocal lattice vectors
    11.360172400  0.000001838  0.459000849     0.088157611  0.000000009 -0.003236720
    -0.000001196 16.129673731  0.000014638    -0.000000008  0.061997534 -0.000000059
     0.538226212  0.000014044 14.659512540    -0.002760284 -0.000000062  0.068316436

  length of vectors
    11.369441444 16.129673731 14.669389741     0.088217009  0.061997534  0.068372178


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.323E+02 0.178E+02 0.191E+02   0.303E+02 -.173E+02 -.186E+02   0.213E+01 -.564E+00 -.507E+00   -.187E-02 0.123E-01 -.739E-02
   -.326E+02 -.162E+02 0.191E+02   0.306E+02 0.157E+02 -.186E+02   0.212E+01 0.540E+00 -.466E+00   -.794E-02 -.209E-01 0.552E-03
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.172E+02 -.186E+02   0.214E+01 -.557E+00 -.506E+00   -.672E-03 0.899E-02 -.745E-03
   -.328E+02 -.159E+02 0.193E+02   0.308E+02 0.154E+02 -.188E+02   0.212E+01 0.542E+00 -.468E+00   -.473E-02 -.179E-01 0.106E-01
   -.322E+02 0.178E+02 0.189E+02   0.302E+02 -.173E+02 -.185E+02   0.213E+01 -.556E+00 -.504E+00   0.642E-03 0.887E-02 0.337E-02
   -.329E+02 -.161E+02 0.190E+02   0.309E+02 0.156E+02 -.186E+02   0.212E+01 0.531E+00 -.458E+00   -.115E-01 -.143E-01 0.642E-02
   -.322E+02 0.163E+02 0.195E+02   0.302E+02 -.157E+02 -.190E+02   0.213E+01 -.586E+00 -.516E+00   -.442E-02 0.633E-02 0.331E-02
   -.321E+02 -.163E+02 0.195E+02   0.301E+02 0.157E+02 -.190E+02   0.213E+01 0.583E+00 -.509E+00   -.110E-01 -.836E-02 -.380E-02
   -.322E+02 0.161E+02 0.198E+02   0.302E+02 -.155E+02 -.193E+02   0.213E+01 -.585E+00 -.515E+00   -.550E-02 0.144E-01 0.122E-03
   -.322E+02 -.164E+02 0.195E+02   0.302E+02 0.158E+02 -.190E+02   0.213E+01 0.586E+00 -.517E+00   -.510E-02 -.765E-02 0.317E-02
   -.321E+02 0.162E+02 0.195E+02   0.301E+02 -.156E+02 -.190E+02   0.213E+01 -.583E+00 -.510E+00   -.111E-01 0.802E-02 -.300E-02
   -.321E+02 -.162E+02 0.197E+02   0.301E+02 0.156E+02 -.192E+02   0.213E+01 0.584E+00 -.514E+00   -.504E-02 -.144E-01 0.101E-02
   -.327E+02 0.160E+02 0.193E+02   0.307E+02 -.155E+02 -.188E+02   0.211E+01 -.543E+00 -.467E+00   -.393E-02 0.176E-01 0.102E-01
   -.323E+02 -.178E+02 0.189E+02   0.303E+02 0.172E+02 -.185E+02   0.213E+01 0.556E+00 -.505E+00   0.139E-02 -.870E-02 0.267E-02
   -.328E+02 0.162E+02 0.190E+02   0.309E+02 -.156E+02 -.186E+02   0.211E+01 -.530E+00 -.457E+00   -.110E-01 0.141E-01 0.636E-02
   -.324E+02 -.178E+02 0.191E+02   0.304E+02 0.173E+02 -.186E+02   0.213E+01 0.565E+00 -.506E+00   -.250E-02 -.113E-01 -.677E-02
   -.326E+02 0.163E+02 0.190E+02   0.306E+02 -.158E+02 -.186E+02   0.212E+01 -.539E+00 -.465E+00   -.853E-02 0.211E-01 0.129E-03
   -.326E+02 -.177E+02 0.191E+02   0.306E+02 0.172E+02 -.186E+02   0.214E+01 0.557E+00 -.507E+00   0.351E-03 -.781E-02 0.174E-03
   -.323E+02 0.178E+02 0.191E+02   0.303E+02 -.173E+02 -.186E+02   0.213E+01 -.564E+00 -.506E+00   -.137E-02 0.116E-01 -.749E-02
   -.326E+02 -.162E+02 0.191E+02   0.306E+02 0.157E+02 -.186E+02   0.212E+01 0.540E+00 -.466E+00   -.839E-02 -.205E-01 0.259E-04
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.173E+02 -.186E+02   0.214E+01 -.557E+00 -.506E+00   -.760E-03 0.866E-02 -.653E-03
   -.328E+02 -.159E+02 0.193E+02   0.308E+02 0.154E+02 -.188E+02   0.212E+01 0.542E+00 -.468E+00   -.402E-02 -.178E-01 0.106E-01
   -.322E+02 0.178E+02 0.189E+02   0.302E+02 -.172E+02 -.185E+02   0.213E+01 -.556E+00 -.505E+00   0.121E-02 0.863E-02 0.391E-02
   -.329E+02 -.161E+02 0.189E+02   0.309E+02 0.156E+02 -.185E+02   0.212E+01 0.531E+00 -.458E+00   -.108E-01 -.137E-01 0.636E-02
   -.322E+02 0.163E+02 0.195E+02   0.302E+02 -.157E+02 -.190E+02   0.213E+01 -.586E+00 -.516E+00   -.359E-02 0.577E-02 0.345E-02
   -.321E+02 -.163E+02 0.195E+02   0.301E+02 0.157E+02 -.190E+02   0.213E+01 0.582E+00 -.509E+00   -.106E-01 -.840E-02 -.448E-02
   -.322E+02 0.161E+02 0.198E+02   0.302E+02 -.155E+02 -.193E+02   0.213E+01 -.585E+00 -.514E+00   -.487E-02 0.145E-01 -.565E-03
   -.322E+02 -.164E+02 0.195E+02   0.302E+02 0.158E+02 -.190E+02   0.213E+01 0.586E+00 -.516E+00   -.359E-02 -.684E-02 0.349E-02
   -.321E+02 0.162E+02 0.195E+02   0.301E+02 -.156E+02 -.190E+02   0.213E+01 -.583E+00 -.510E+00   -.977E-02 0.755E-02 -.266E-02
   -.321E+02 -.162E+02 0.197E+02   0.301E+02 0.156E+02 -.193E+02   0.213E+01 0.584E+00 -.515E+00   -.427E-02 -.141E-01 0.685E-03
   -.328E+02 0.161E+02 0.192E+02   0.308E+02 -.155E+02 -.188E+02   0.212E+01 -.542E+00 -.467E+00   -.379E-02 0.178E-01 0.107E-01
   -.322E+02 -.178E+02 0.189E+02   0.303E+02 0.172E+02 -.185E+02   0.213E+01 0.557E+00 -.505E+00   0.834E-03 -.923E-02 0.318E-02
   -.328E+02 0.162E+02 0.190E+02   0.309E+02 -.157E+02 -.185E+02   0.211E+01 -.531E+00 -.458E+00   -.109E-01 0.139E-01 0.645E-02
   -.324E+02 -.178E+02 0.191E+02   0.303E+02 0.172E+02 -.186E+02   0.213E+01 0.564E+00 -.506E+00   -.231E-02 -.113E-01 -.754E-02
   -.326E+02 0.163E+02 0.190E+02   0.306E+02 -.158E+02 -.186E+02   0.212E+01 -.539E+00 -.465E+00   -.865E-02 0.207E-01 0.382E-03
   -.326E+02 -.178E+02 0.191E+02   0.307E+02 0.172E+02 -.186E+02   0.214E+01 0.557E+00 -.507E+00   0.843E-03 -.765E-02 -.469E-04
   -.801E+02 0.207E+02 -.988E+02   0.106E+03 -.319E+02 0.108E+03   -.257E+02 0.112E+02 -.891E+01   -.787E-02 -.237E-02 -.146E-02
   0.884E+02 0.101E+03 0.634E+02   -.115E+03 -.106E+03 -.787E+02   0.264E+02 0.466E+01 0.153E+02   -.105E-02 -.713E-02 0.268E-02
   -.809E+02 -.187E+02 -.992E+02   0.107E+03 0.296E+02 0.108E+03   -.258E+02 -.110E+02 -.901E+01   -.739E-02 0.403E-02 -.181E-02
   0.872E+02 -.988E+02 0.631E+02   -.113E+03 0.103E+03 -.785E+02   0.263E+02 -.464E+01 0.153E+02   0.254E-03 0.688E-02 -.297E-02
   -.995E+02 0.585E+01 0.598E+02   0.112E+03 0.102E+02 -.754E+02   -.124E+02 -.160E+02 0.156E+02   0.271E-02 0.723E-02 -.229E-03
   -.101E+03 -.433E+01 0.599E+02   0.113E+03 -.118E+02 -.755E+02   -.125E+02 0.161E+02 0.156E+02   0.889E-03 -.635E-02 0.800E-03
   0.115E+03 -.572E+02 -.369E+02   -.129E+03 0.608E+02 0.609E+02   0.136E+02 -.364E+01 -.240E+02   -.960E-04 0.260E-03 -.159E-02
   0.115E+03 0.584E+02 -.372E+02   -.128E+03 -.617E+02 0.613E+02   0.136E+02 0.334E+01 -.241E+02   0.101E-02 -.585E-02 -.131E-02
   -.799E+02 0.209E+02 -.990E+02   0.106E+03 -.322E+02 0.108E+03   -.257E+02 0.113E+02 -.891E+01   -.774E-02 -.290E-02 0.185E-02
   0.879E+02 0.101E+03 0.636E+02   -.114E+03 -.106E+03 -.790E+02   0.263E+02 0.463E+01 0.153E+02   -.213E-03 -.102E-01 0.223E-02
   -.807E+02 -.187E+02 -.988E+02   0.106E+03 0.296E+02 0.108E+03   -.258E+02 -.110E+02 -.901E+01   -.851E-02 0.170E-02 -.234E-02
   0.873E+02 -.991E+02 0.631E+02   -.114E+03 0.104E+03 -.784E+02   0.263E+02 -.468E+01 0.153E+02   0.533E-03 0.727E-02 -.648E-04
   -.996E+02 0.602E+01 0.601E+02   0.112E+03 0.100E+02 -.758E+02   -.124E+02 -.160E+02 0.157E+02   0.223E-02 0.638E-02 0.173E-02
   -.101E+03 -.439E+01 0.598E+02   0.113E+03 -.117E+02 -.755E+02   -.125E+02 0.161E+02 0.156E+02   0.796E-03 -.501E-02 0.197E-02
   0.116E+03 -.573E+02 -.368E+02   -.129E+03 0.609E+02 0.609E+02   0.136E+02 -.364E+01 -.241E+02   0.361E-03 0.148E-03 -.109E-02
   0.115E+03 0.584E+02 -.370E+02   -.128E+03 -.616E+02 0.610E+02   0.136E+02 0.327E+01 -.240E+02   0.255E-02 -.541E-02 -.874E-03
   -.799E+02 0.208E+02 -.990E+02   0.106E+03 -.320E+02 0.108E+03   -.257E+02 0.113E+02 -.894E+01   -.716E-02 -.291E-02 0.147E-02
   0.883E+02 0.101E+03 0.635E+02   -.115E+03 -.106E+03 -.788E+02   0.264E+02 0.463E+01 0.153E+02   -.191E-02 -.723E-02 0.285E-02
   -.811E+02 -.186E+02 -.990E+02   0.107E+03 0.295E+02 0.108E+03   -.258E+02 -.109E+02 -.899E+01   -.732E-02 0.175E-02 0.400E-03
   0.870E+02 -.991E+02 0.632E+02   -.113E+03 0.104E+03 -.785E+02   0.263E+02 -.463E+01 0.153E+02   -.712E-03 0.317E-02 -.211E-03
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   -.101E+03 0.430E+01 0.599E+02   0.113E+03 0.118E+02 -.755E+02   -.125E+02 -.161E+02 0.156E+02   0.121E-02 0.572E-02 0.615E-03
   -.999E+02 -.605E+01 0.598E+02   0.112E+03 -.999E+01 -.755E+02   -.124E+02 0.161E+02 0.156E+02   -.613E-03 -.105E-01 0.990E-03
   0.115E+03 -.584E+02 -.370E+02   -.129E+03 0.617E+02 0.610E+02   0.135E+02 -.332E+01 -.240E+02   0.289E-02 0.384E-02 0.703E-03
   0.115E+03 0.572E+02 -.369E+02   -.129E+03 -.608E+02 0.609E+02   0.136E+02 0.364E+01 -.240E+02   -.472E-03 -.229E-03 -.181E-02
   -.807E+02 0.187E+02 -.988E+02   0.107E+03 -.297E+02 0.108E+03   -.258E+02 0.110E+02 -.900E+01   -.829E-02 -.178E-02 -.174E-02
   0.872E+02 0.989E+02 0.632E+02   -.113E+03 -.103E+03 -.785E+02   0.263E+02 0.463E+01 0.153E+02   0.350E-03 -.721E-02 -.302E-02
   -.802E+02 -.207E+02 -.988E+02   0.106E+03 0.318E+02 0.108E+03   -.257E+02 -.112E+02 -.892E+01   -.796E-02 0.261E-02 -.765E-03
   0.879E+02 -.101E+03 0.636E+02   -.114E+03 0.106E+03 -.789E+02   0.263E+02 -.463E+01 0.153E+02   -.411E-03 0.106E-01 0.243E-02
   -.101E+03 0.432E+01 0.598E+02   0.113E+03 0.118E+02 -.755E+02   -.125E+02 -.161E+02 0.156E+02   0.114E-02 0.515E-02 0.184E-02
   -.995E+02 -.576E+01 0.598E+02   0.112E+03 -.103E+02 -.754E+02   -.124E+02 0.160E+02 0.156E+02   0.312E-02 -.713E-02 -.408E-03
   0.115E+03 -.584E+02 -.372E+02   -.128E+03 0.617E+02 0.613E+02   0.136E+02 -.335E+01 -.241E+02   0.470E-03 0.581E-02 -.113E-02
   0.116E+03 0.573E+02 -.369E+02   -.129E+03 -.609E+02 0.609E+02   0.136E+02 0.363E+01 -.241E+02   0.810E-03 0.194E-03 -.807E-03
   0.720E+01 -.192E+02 -.291E+01   -.679E+01 0.183E+02 0.368E+01   -.436E+00 0.835E+00 -.773E+00   0.638E-03 0.859E-03 -.175E-03
   0.704E+01 0.204E+02 -.295E+01   -.663E+01 -.196E+02 0.375E+01   -.428E+00 -.810E+00 -.785E+00   0.717E-03 0.473E-04 0.143E-02
   0.700E+01 -.192E+02 -.288E+01   -.661E+01 0.183E+02 0.367E+01   -.429E+00 0.830E+00 -.794E+00   0.780E-03 0.897E-03 0.441E-03
   0.714E+01 0.205E+02 -.281E+01   -.670E+01 -.196E+02 0.362E+01   -.449E+00 -.814E+00 -.802E+00   0.208E-03 -.510E-03 0.585E-03
   0.693E+01 -.191E+02 -.281E+01   -.655E+01 0.182E+02 0.361E+01   -.407E+00 0.803E+00 -.772E+00   0.116E-02 0.334E-03 0.156E-02
   0.728E+01 0.204E+02 -.311E+01   -.685E+01 -.196E+02 0.388E+01   -.441E+00 -.824E+00 -.772E+00   0.117E-02 -.285E-03 0.943E-03
   0.657E+01 -.203E+02 -.287E+01   -.618E+01 0.194E+02 0.366E+01   -.403E+00 0.802E+00 -.787E+00   -.807E-04 -.132E-02 0.116E-02
   0.646E+01 0.201E+02 -.295E+01   -.608E+01 -.193E+02 0.375E+01   -.400E+00 -.768E+00 -.793E+00   -.413E-03 0.654E-03 0.150E-02
   0.646E+01 -.202E+02 -.294E+01   -.609E+01 0.194E+02 0.374E+01   -.399E+00 0.773E+00 -.792E+00   -.479E-03 -.982E-03 0.144E-02
   0.657E+01 0.203E+02 -.268E+01   -.617E+01 -.195E+02 0.350E+01   -.408E+00 -.781E+00 -.799E+00   0.133E-03 0.145E-02 0.120E-02
   0.657E+01 -.204E+02 -.271E+01   -.617E+01 0.195E+02 0.352E+01   -.407E+00 0.782E+00 -.799E+00   0.226E-03 -.150E-02 0.912E-03
   0.658E+01 0.202E+02 -.287E+01   -.618E+01 -.194E+02 0.366E+01   -.410E+00 -.802E+00 -.790E+00   -.208E-03 0.131E-02 0.102E-02
   0.728E+01 -.204E+02 -.311E+01   -.685E+01 0.195E+02 0.388E+01   -.440E+00 0.828E+00 -.775E+00   0.121E-02 0.832E-04 0.870E-03
   0.701E+01 0.192E+02 -.290E+01   -.662E+01 -.183E+02 0.369E+01   -.427E+00 -.833E+00 -.790E+00   0.792E-03 -.402E-03 0.461E-03
   0.704E+01 -.204E+02 -.295E+01   -.663E+01 0.195E+02 0.375E+01   -.429E+00 0.813E+00 -.790E+00   0.751E-03 -.887E-04 0.148E-02
   0.692E+01 0.191E+02 -.279E+01   -.654E+01 -.183E+02 0.358E+01   -.403E+00 -.807E+00 -.775E+00   0.111E-02 -.282E-03 0.145E-02
   0.714E+01 -.204E+02 -.284E+01   -.670E+01 0.196E+02 0.365E+01   -.451E+00 0.808E+00 -.800E+00   -.575E-04 0.327E-03 0.668E-03
   0.721E+01 0.192E+02 -.291E+01   -.680E+01 -.183E+02 0.368E+01   -.436E+00 -.832E+00 -.774E+00   0.664E-03 -.666E-03 -.273E-04
   0.718E+01 -.192E+02 -.292E+01   -.678E+01 0.183E+02 0.369E+01   -.433E+00 0.831E+00 -.769E+00   0.615E-03 0.752E-03 -.171E-03
   0.701E+01 0.204E+02 -.295E+01   -.661E+01 -.196E+02 0.375E+01   -.421E+00 -.810E+00 -.787E+00   0.635E-03 0.712E-04 0.131E-02
   0.701E+01 -.192E+02 -.288E+01   -.662E+01 0.183E+02 0.367E+01   -.431E+00 0.831E+00 -.793E+00   0.741E-03 0.825E-03 0.339E-03
   0.713E+01 0.205E+02 -.280E+01   -.669E+01 -.196E+02 0.361E+01   -.447E+00 -.812E+00 -.804E+00   0.124E-03 -.531E-03 0.534E-03
   0.693E+01 -.191E+02 -.282E+01   -.654E+01 0.182E+02 0.361E+01   -.406E+00 0.804E+00 -.772E+00   0.137E-02 0.327E-03 0.166E-02
   0.728E+01 0.204E+02 -.311E+01   -.685E+01 -.196E+02 0.388E+01   -.440E+00 -.825E+00 -.774E+00   0.128E-02 -.244E-03 0.869E-03
   0.657E+01 -.203E+02 -.286E+01   -.618E+01 0.194E+02 0.365E+01   -.404E+00 0.808E+00 -.794E+00   -.187E-05 -.130E-02 0.105E-02
   0.645E+01 0.201E+02 -.295E+01   -.608E+01 -.193E+02 0.375E+01   -.398E+00 -.769E+00 -.793E+00   -.473E-03 0.707E-03 0.139E-02
   0.647E+01 -.202E+02 -.293E+01   -.609E+01 0.194E+02 0.373E+01   -.402E+00 0.775E+00 -.793E+00   -.466E-03 -.808E-03 0.139E-02
   0.657E+01 0.203E+02 -.268E+01   -.617E+01 -.195E+02 0.349E+01   -.406E+00 -.785E+00 -.803E+00   0.211E-03 0.140E-02 0.105E-02
   0.658E+01 -.204E+02 -.271E+01   -.618E+01 0.195E+02 0.353E+01   -.408E+00 0.779E+00 -.798E+00   0.419E-03 -.144E-02 0.971E-03
   0.656E+01 0.202E+02 -.288E+01   -.617E+01 -.194E+02 0.367E+01   -.406E+00 -.797E+00 -.789E+00   0.210E-05 0.139E-02 0.998E-03
   0.729E+01 -.204E+02 -.310E+01   -.686E+01 0.195E+02 0.387E+01   -.443E+00 0.828E+00 -.777E+00   0.125E-02 0.149E-03 0.745E-03
   0.701E+01 0.192E+02 -.289E+01   -.662E+01 -.183E+02 0.368E+01   -.427E+00 -.834E+00 -.793E+00   0.758E-03 -.480E-03 0.518E-03
   0.703E+01 -.204E+02 -.296E+01   -.662E+01 0.195E+02 0.376E+01   -.428E+00 0.811E+00 -.787E+00   0.735E-03 -.115E-03 0.147E-02
   0.695E+01 0.191E+02 -.279E+01   -.656E+01 -.183E+02 0.359E+01   -.407E+00 -.812E+00 -.776E+00   0.123E-02 -.257E-03 0.139E-02
   0.715E+01 -.204E+02 -.286E+01   -.671E+01 0.196E+02 0.366E+01   -.454E+00 0.809E+00 -.795E+00   0.181E-04 0.308E-03 0.702E-03
   0.722E+01 0.192E+02 -.290E+01   -.681E+01 -.183E+02 0.368E+01   -.439E+00 -.833E+00 -.776E+00   0.693E-03 -.760E-03 -.856E-04
 -----------------------------------------------------------------------------------------------
   -.123E+03 0.884E-02 0.119E+03   0.404E-11 -.107E-13 -.777E-13   0.123E+03 -.103E-01 -.124E+03   -.305E+00 -.563E-04 0.166E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59075      3.60937      2.21443         0.000973      0.042253      0.003829
      4.51768      1.77087      4.77134         0.001222     -0.040255      0.034372
      1.76878      3.60822      7.10091         0.027161      0.032870     -0.004677
      4.69607      1.77115      9.65889        -0.002758     -0.050378      0.010231
      1.94920      3.60946     11.98678         0.019868      0.036619      0.008346
      4.87507      1.77220     14.54607         0.027913     -0.038723      0.010421
      1.59000      8.97942      2.21271         0.000026      0.034753      0.019965
      4.51950      7.15007      4.77210        -0.001182     -0.029672      0.015407
      1.76943      8.97863      7.10032         0.000967      0.038792      0.001333
      4.69926      7.15024      9.65728        -0.003188     -0.035666      0.020092
      1.94860      8.97948     11.98717         0.000671      0.029664      0.012097
      4.87850      7.15099     14.54484         0.002410     -0.041586      0.001667
      1.58696     14.35876      2.21460        -0.005387      0.046611      0.010849
      4.52020     12.52016      4.77193         0.019242     -0.035361      0.007753
      1.76584     14.35759      7.10173         0.029618      0.040232      0.013039
      4.69995     12.52020      9.65908         0.001912     -0.037948      0.003714
      1.94685     14.35897     11.98655        -0.000998      0.040993      0.033020
      4.87808     12.52145     14.54536         0.024291     -0.035343     -0.004620
      7.27080      3.60937      2.44399         0.002061      0.041787      0.003377
     10.19778      1.77088      5.00082         0.000604     -0.041193      0.034481
      7.44889      3.60824      7.33041         0.026636      0.032119     -0.003458
     10.37613      1.77114      9.88843        -0.002416     -0.049604      0.009527
      7.62929      3.60946     12.21627         0.019495      0.037703      0.007612
     10.55507      1.77224     14.77554         0.030116     -0.040184      0.012371
      7.27007      8.97939      2.44218         0.000312      0.034719      0.020253
     10.19953      7.15010      5.00163         0.000934     -0.029332      0.013658
      7.44950      8.97859      7.32990         0.002522      0.040685     -0.000545
     10.37930      7.15019      9.88682        -0.001390     -0.033736      0.018916
      7.62861      8.97951     12.21670         0.002390      0.028662      0.010711
     10.55859      7.15100     14.77436         0.002884     -0.041043      0.000070
      7.26705     14.35866      2.44418        -0.004257      0.047840      0.009930
     10.20029     12.52016      5.00141         0.019819     -0.035088      0.008821
      7.44595     14.35763      7.33122         0.028054      0.038958      0.013345
     10.38005     12.52027      9.88856         0.002317     -0.041398      0.003998
      7.62695     14.35899     12.21612        -0.001132      0.042598      0.032745
     10.55817     12.52145     14.77493         0.024982     -0.035009     -0.006297
      1.48899      3.71939      3.99344         0.021638      0.009388     -0.002884
      1.57830      1.87160      1.84362         0.014698      0.011539     -0.009483
      4.23560      1.65647      1.66354         0.007906     -0.020057      0.022830
      4.51510      3.50979      4.40109         0.008402     -0.025471      0.007801
     11.35776      0.50768      4.62111        -0.019961      0.021471      0.005371
      2.75671      4.86678      1.83252        -0.007862     -0.006150     -0.002153
      0.13039      4.21537      1.37838         0.017378      0.005284     -0.018016
      3.05429      1.17314      3.93369         0.020234      0.005695      0.000864
      1.66543      3.71610      8.87884         0.022972      0.011800      0.019844
      1.75828      1.87130      6.72699         0.022806     -0.004176     -0.004999
      4.41613      1.65503      6.55019        -0.005256     -0.026713     -0.012122
      4.69192      3.50970      9.29029         0.009165     -0.014919      0.005973
     11.53556      0.50797      9.50594        -0.013527      0.010529      0.006468
      2.93532      4.86561      6.72042        -0.012111      0.002204     -0.002759
      0.30931      4.21377      6.26519        -0.001362      0.013060     -0.009821
      3.23311      1.17448      8.81952         0.014713      0.003807     -0.000330
      1.84771      3.71851     13.76563         0.002719      0.022355      0.005663
      1.93903      1.87172     11.61457         0.004518      0.017951     -0.007312
      4.59565      1.65445     11.43666         0.018710     -0.012074     -0.002020
      4.87351      3.51017     14.17546         0.013795      0.002747      0.001679
     11.71560      0.50996     14.39396        -0.010245     -0.003398      0.007167
      3.11580      4.86660     11.60500        -0.013440      0.004216      0.006301
      0.48886      4.21525     11.15154         0.008777      0.006501     -0.000037
      3.41416      1.17540     13.70656        -0.010277     -0.003610      0.001311
      1.48661      9.08612      3.99241         0.003338      0.022892     -0.006737
      1.58087      7.24094      1.84490         0.012513      0.020128     -0.002809
      4.23678      7.04337      1.66375         0.007885     -0.020830      0.019085
      4.51034      8.88853      4.40263         0.011436     -0.022357      0.001184
     11.36488      5.89064      4.62524        -0.014356     -0.007839     -0.000205
      2.75387     10.24022      1.83589        -0.011162      0.011462      0.000063
      0.13101      9.59052      1.37730         0.007880      0.005319     -0.000950
      3.06140      6.53900      3.93514         0.014323     -0.005588     -0.003384
      1.66587      9.08612      8.87868         0.008251      0.021324      0.020226
      1.75898      7.24094      6.73244         0.004524     -0.000333     -0.007797
      4.41483      7.04310      6.55164         0.006241     -0.021878     -0.007072
      4.69012      8.88865      9.28931         0.010114     -0.020639     -0.003833
     11.54311      5.88945      9.50989        -0.010558     -0.010577     -0.000350
      2.93430     10.23792      6.72362        -0.002777      0.020577     -0.008066
      0.31197      9.58964      6.26332        -0.002078      0.010576     -0.011803
      3.24011      6.53895      8.82206         0.009961     -0.004503     -0.000265
      1.84390      9.08644     13.76651         0.007199      0.021673     -0.004604
      1.93928      7.24101     11.61783         0.013106      0.021752      0.001694
      4.59563      7.04353     11.43704         0.005340     -0.021678     -0.008883
      4.86816      8.88866     14.17677         0.002952     -0.000967     -0.007900
     11.72371      5.89183     14.39751        -0.004534     -0.021270     -0.006662
      3.11386     10.23903     11.61079        -0.014045      0.008101     -0.001031
      0.49057      9.59035     11.15009         0.013067      0.005906     -0.005329
      3.42107      6.53955     13.70792        -0.000707     -0.009757     -0.009288
      1.48637     14.47521      3.99241         0.019193      0.011695     -0.002998
      1.58300     12.62014      1.84575         0.008176      0.017655      0.006131
      4.23656     12.41340      1.66384         0.023652     -0.011767      0.017674
      4.50992     14.25793      4.39986         0.004542     -0.018441     -0.007105
     11.36695     11.26309      4.61965        -0.012867     -0.004934      0.006303
      2.74649     15.62171      1.83228        -0.011457     -0.010914      0.004471
      0.12403     14.95574      1.37518         0.016092     -0.004068     -0.000237
      3.05995     11.91444      3.93655         0.008006     -0.007223     -0.002503
      1.66477     14.47340      8.87881         0.005613      0.020722      0.021648
      1.76446     12.61962      6.73118         0.011333     -0.001994      0.001242
      4.41855     12.41120      6.55075         0.004269     -0.022666      0.005662
      4.68747     14.25809      9.28843         0.016151     -0.013268     -0.008638
     11.54603     11.26288      9.50656        -0.007231      0.003398     -0.001196
      2.92658     15.61967      6.72014        -0.010418      0.005510      0.007576
      0.30501     14.95476      6.26223        -0.010079      0.003381      0.002887
      3.23963     11.91434      8.82290         0.017393     -0.006082     -0.014387
      1.84514     14.47478     13.76531        -0.004486      0.026338     -0.010662
      1.94435     12.62025     11.61587         0.009563      0.021353      0.008348
      4.59832     12.41031     11.43807         0.021241     -0.009959     -0.002662
      4.86756     14.25834     14.17184         0.022690      0.005037     -0.005153
     11.72452     11.26392     14.39411        -0.012035     -0.001131     -0.002363
      3.10695     15.62196     11.60688        -0.018746     -0.020746      0.004284
      0.48345     14.95705     11.14894         0.020620     -0.005067      0.002007
      3.41835     11.91602     13.70964         0.001243     -0.012338     -0.008751
      7.16905      3.71935      4.22299         0.022583      0.009270     -0.003347
      7.25833      1.87156      2.07313         0.014039      0.012806     -0.009387
      9.91568      1.65645      1.89303         0.005133     -0.021157      0.023702
     10.19518      3.50973      4.63049         0.009741     -0.023512      0.008533
      5.67768      0.50768      4.39161        -0.020001      0.021177      0.005593
      8.43679      4.86680      2.06203        -0.008380     -0.006633     -0.001649
      5.81046      4.21534      1.60783         0.017747      0.005165     -0.016704
      8.73432      1.17310      4.16325         0.020475      0.005698      0.000702
      7.34552      3.71612      9.10845         0.023248      0.011687      0.017275
      7.43837      1.87125      6.95650         0.022901     -0.002416     -0.004778
     10.09625      1.65504      6.77967        -0.005807     -0.027100     -0.012110
     10.37198      3.50975      9.51976         0.010110     -0.016220      0.006716
      5.85544      0.50797      9.27641        -0.012662      0.010687      0.005949
      8.61544      4.86565      6.94994        -0.012509      0.000908     -0.002736
      5.98938      4.21381      6.49470        -0.000147      0.012652     -0.009055
      8.91321      1.17445      9.04898         0.015179      0.003956      0.000679
      7.52777      3.71853     13.99512         0.003776      0.021852      0.004971
      7.61916      1.87172     11.84406         0.002667      0.019313     -0.007763
     10.27570      1.65447     11.66619         0.019739     -0.011600     -0.002445
     10.55355      3.51016     14.40499         0.015140      0.004818      0.001894
      6.03559      0.50996     14.16458        -0.009586     -0.003410      0.006764
      8.79591      4.86665     11.83449        -0.013738      0.002511      0.006347
      6.16892      4.21530     11.38104         0.009200      0.006204      0.000344
      9.09421      1.17549     13.93602        -0.011445     -0.004013      0.002795
      7.16667      9.08609      4.22188         0.003269      0.022646     -0.006842
      7.26092      7.24090      2.07435         0.012387      0.020874     -0.002661
      9.91685      7.04338      1.89317         0.007778     -0.020907      0.021219
     10.19044      8.88862      4.63208         0.011992     -0.023377      0.001750
      5.68477      5.89059      4.39583        -0.013217     -0.005895     -0.001959
      8.43400     10.24015      2.06539        -0.011135      0.012114      0.000438
      5.81112      9.59055      1.60677         0.007752      0.005175      0.000352
      8.74149      6.53906      4.16462         0.013772     -0.005681     -0.003870
      7.34590      9.08617      9.10824         0.010995      0.019795      0.018631
      7.43915      7.24087      6.96193         0.002579      0.001998     -0.007845
     10.09489      7.04307      6.78108         0.007628     -0.021276     -0.006304
     10.37014      8.88864      9.51879         0.012108     -0.020497     -0.002756
      5.86303      5.88947      9.28037        -0.010719     -0.010541     -0.000531
      8.61447     10.23790      6.95304        -0.004593      0.022271     -0.005778
      5.99206      9.58960      6.49277        -0.001447      0.010177     -0.008869
      8.92027      6.53897      9.05149         0.008846     -0.004702      0.002242
      7.52392      9.08643     13.99600         0.008500      0.021139     -0.004506
      7.61938      7.24098     11.84730         0.013759      0.023775      0.002399
     10.27579      7.04355     11.66649         0.004047     -0.022424     -0.006406
     10.54825      8.88865     14.40623         0.003419     -0.000412     -0.007689
      6.04361      5.89180     14.16802        -0.004689     -0.020102     -0.007025
      8.79395     10.23906     11.84030        -0.015092      0.008039     -0.000273
      6.17068      9.59033     11.37949         0.012685      0.005734     -0.002351
      9.10116      6.53959     13.93746        -0.001290     -0.010285     -0.010806
      7.16649     14.47519      4.22197         0.019504      0.011474     -0.002588
      7.26310     12.62006      2.07525         0.009280      0.016934      0.006828
      9.91668     12.41336      1.89329         0.023073     -0.011965      0.020311
     10.19004     14.25793      4.62938         0.002790     -0.019045     -0.007953
      5.68684     11.26307      4.39011        -0.013229     -0.007386      0.007475
      8.42657     15.62168      2.06176        -0.012250     -0.011005      0.005311
      5.80414     14.95564      1.60481         0.015170     -0.003444     -0.002393
      8.74011     11.91436      4.16605         0.007645     -0.006892     -0.001169
      7.34484     14.47337      9.10830         0.006142      0.020760      0.021634
      7.44452     12.61966      6.96066         0.012686     -0.002739      0.001748
     10.09867     12.41118      6.78024         0.004727     -0.021818      0.005391
     10.36759     14.25802      9.51791         0.015455     -0.010623     -0.009343
      5.86594     11.26283      9.27712        -0.007470      0.005019     -0.001981
      8.60663     15.61968      6.94970        -0.009003      0.005333      0.006579
      5.98510     14.95475      6.49173        -0.009954      0.003314      0.003890
      8.91972     11.91433      9.05244         0.016769     -0.005953     -0.015971
      7.52529     14.47479     13.99496        -0.003546      0.026024     -0.012241
      7.62443     12.62030     11.84538         0.010403      0.020926      0.008881
     10.27842     12.41029     11.66752         0.021367     -0.009443     -0.001959
     10.54757     14.25833     14.40131         0.022896      0.005143     -0.005047
      6.04441     11.26386     14.16463        -0.012226      0.001370     -0.003244
      8.78706     15.62204     11.83636        -0.019701     -0.022850      0.004644
      6.16355     14.95712     11.37846         0.021594     -0.005334      0.001575
      9.09852     11.91599     13.93916         0.000408     -0.012271     -0.008886
     11.50344      4.35758      5.12757        -0.038061      0.006356     -0.018138
      2.88699      1.02276      2.33802        -0.028593      0.017197     -0.001278
     11.68181      4.35702     10.01414        -0.044707      0.010049     -0.020611
      3.06621      1.02181      7.22386        -0.015246      0.024974     -0.012504
     11.86234      4.35906     14.89962        -0.024690     -0.015641      0.004876
      3.24639      1.02332     12.11158        -0.020584      0.012538     -0.019631
     11.50334      9.73152      5.12587        -0.018041     -0.013678     -0.013460
      2.89393      6.39779      2.33861        -0.031755      0.023054     -0.008511
     11.68321      9.73175     10.01255        -0.030425     -0.021178     -0.007646
      3.07149      6.39707      7.22559        -0.011805      0.021492     -0.002600
     11.86073      9.73253     14.89938        -0.012176     -0.021295     -0.001876
      3.25233      6.39810     12.11148        -0.021408      0.012116     -0.014442
     11.49730     15.10643      5.12629        -0.019565     -0.010124     -0.021514
      2.89264     11.77273      2.34007        -0.042963     -0.012246     -0.018487
     11.67618     15.10703     10.01231        -0.027392     -0.013844     -0.005416
      3.07304     11.77061      7.22576        -0.022622      0.015388      0.003278
     11.85546     15.10803     14.89801        -0.016147     -0.026983     -0.011491
      3.25243     11.77210     12.11298        -0.037438     -0.004668     -0.015659
      5.82336      4.35761      4.89805        -0.037909      0.003997     -0.015309
      8.56693      1.02274      2.56759        -0.024727      0.015928     -0.002736
      6.00168      4.35704      9.78462        -0.043299      0.010010     -0.019243
      8.74632      1.02179      7.45335        -0.015025      0.027058     -0.013096
      6.18225      4.35903     14.67010        -0.024617     -0.014662      0.004947
      8.92646      1.02336     12.34112        -0.019935      0.011556     -0.021239
      5.82324      9.73142      4.89641        -0.017669     -0.009678     -0.016540
      8.57401      6.39784      2.56810        -0.031672      0.021758     -0.008757
      6.00313      9.73172      9.78303        -0.031132     -0.019730     -0.007384
      8.75161      6.39710      7.45513        -0.011721      0.019428     -0.005067
      6.18064      9.73254     14.66989        -0.013210     -0.022455     -0.001656
      8.93244      6.39809     12.34100        -0.021309      0.013905     -0.014372
      5.81725     15.10642      4.89682        -0.021899     -0.010059     -0.023017
      8.57278     11.77267      2.56964        -0.044093     -0.013393     -0.020913
      5.99613     15.10706      9.78278        -0.028680     -0.015241     -0.003911
      8.75317     11.77072      7.45527        -0.024948      0.012081      0.002543
      6.17545     15.10802     14.66857        -0.016904     -0.027792     -0.009049
      8.93255     11.77217     12.34251        -0.038355     -0.006335     -0.016980
 -----------------------------------------------------------------------------------
    total drift:                               -0.112006     -0.001478     -4.592792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.13053297 eV

  energy  without entropy=    -2068.13053297  energy(sigma->0) =    -2068.13053297

 d Force = 0.9702724E-02[ 0.729E-02, 0.121E-01]  d Energy = 0.1035659E-01-0.654E-03
 d Force =-0.7833471E+01[-0.782E+01,-0.785E+01]  d Ewald  =-0.6139200E+01-0.169E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8822: real time      2.8837


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.010357  1 .order   -0.009070   -0.011210   -0.006930
  (g-gl).g = 0.146E-01      g.g   = 0.157E-01  gl.gl    = 0.221E-01
 g(Force)  = 0.148E-01   g(Stress)= 0.930E-03 ortho     =-0.859E-03
 gamma     =   0.66321
 trial     =   0.73988
 opt step  =   1.07148  (harmonic =   1.93787) maximal distance =0.00488605
 next E    = -2068.132202   (d E  =  -0.01203)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1439
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23621.30 KBytes
  max/ min on nodes  :       5905.42       5905.22

    ORTHCH:  cpu time      0.9530: real time      0.9531
     LOOP+:  cpu time    106.3383: real time    106.5960


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1094: real time      1.1109
    SETDIJ:  cpu time      1.7548: real time      1.7555
     EDDAV:  cpu time     13.6967: real time     13.7053
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.3709: real time      0.3709
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.9364: real time     16.9471

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1166488E-02  (-0.1152682E+00)
 number of electron    1296.0000083 magnetization     144.0000022
 augmentation part      230.4076442 magnetization     100.9819438

 Broyden mixing:
  rms(total) = 0.42520E-01    rms(broyden)= 0.42409E-01
  rms(prec ) = 0.43256E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.45990496
  Ewald energy   TEWEN  =    -60069.82802671
  -Hartree energ DENC   =    -29120.04485848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.95425990
  PAW double counting   =    189933.19009052  -190807.86109566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.30170641
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12939732 eV

  energy without entropy =    -2068.12939732  energy(sigma->0) =    -2068.12939732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1254: real time      1.1407
    SETDIJ:  cpu time      1.7555: real time      1.7560
    EDDIAG:  cpu time      2.5339: real time      2.5360
  RMM-DIIS:  cpu time      8.4548: real time      8.4621
    ORTHCH:  cpu time      0.7915: real time      0.7922
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3620: real time      0.3621
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.0251: real time     15.0512

 eigenvalue-minimisations  :  3596
 total energy-change (2. order) :-0.3402214E-02  (-0.2257192E-02)
 number of electron    1296.0000083 magnetization     144.0000022
 augmentation part      230.4085062 magnetization     100.9783240

 Broyden mixing:
  rms(total) = 0.25498E-01    rms(broyden)= 0.25468E-01
  rms(prec ) = 0.26021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.45990496
  Ewald energy   TEWEN  =    -60069.82802671
  -Hartree energ DENC   =    -29120.26326291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.97941607
  PAW double counting   =    189899.80035832  -190774.48937273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.09385110
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13279953 eV

  energy without entropy =    -2068.13279953  energy(sigma->0) =    -2068.13279953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1240: real time      1.1412
    SETDIJ:  cpu time      1.7596: real time      1.7601
    EDDIAG:  cpu time      2.3933: real time      2.3949
  RMM-DIIS:  cpu time      8.6191: real time      8.6264
    ORTHCH:  cpu time      0.7589: real time      0.7596
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3555: real time      0.3560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0126: real time     15.0405

 eigenvalue-minimisations  :  3661
 total energy-change (2. order) :-0.7762427E-03  (-0.4589187E-03)
 number of electron    1296.0000083 magnetization     144.0000021
 augmentation part      230.4052439 magnetization     100.9786514

 Broyden mixing:
  rms(total) = 0.17187E-01    rms(broyden)= 0.17151E-01
  rms(prec ) = 0.17709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.7229  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.45990496
  Ewald energy   TEWEN  =    -60069.82802671
  -Hartree energ DENC   =    -29120.31988884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.96010324
  PAW double counting   =    189891.41008570  -190766.11115008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.00663861
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13357577 eV

  energy without entropy =    -2068.13357577  energy(sigma->0) =    -2068.13357577


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1242: real time      1.1410
    SETDIJ:  cpu time      1.7572: real time      1.7578
    EDDIAG:  cpu time      2.4560: real time      2.4584
  RMM-DIIS:  cpu time      8.4707: real time      8.4786
    ORTHCH:  cpu time      0.7296: real time      0.7301
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.5381: real time     14.5663

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) : 0.9775715E-05  (-0.8047916E-04)
 number of electron    1296.0000083 magnetization     144.0000021
 augmentation part      230.4052439 magnetization     100.9786514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.45990496
  Ewald energy   TEWEN  =    -60069.82802671
  -Hartree energ DENC   =    -29120.31965706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.95898964
  PAW double counting   =    189888.79882512  -190763.49601177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.00962475
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13356600 eV

  energy without entropy =    -2068.13356600  energy(sigma->0) =    -2068.13356600


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7168       2 -54.7151       3 -54.7140       4 -54.7163       5 -54.7170
       6 -54.7179       7 -54.7124       8 -54.7123       9 -54.7170      10 -54.7122
      11 -54.7117      12 -54.7170      13 -54.7167      14 -54.7170      15 -54.7177
      16 -54.7165      17 -54.7155      18 -54.7140      19 -54.7170      20 -54.7149
      21 -54.7136      22 -54.7162      23 -54.7169      24 -54.7179      25 -54.7125
      26 -54.7120      27 -54.7169      28 -54.7123      29 -54.7114      30 -54.7172
      31 -54.7169      32 -54.7172      33 -54.7180      34 -54.7169      35 -54.7153
      36 -54.7140      37 -76.9896      38 -76.9709      39 -77.0022      40 -76.9626
      41 -77.2545      42 -77.2504      43 -76.8953      44 -76.8946      45 -76.9957
      46 -76.9723      47 -76.9927      48 -76.9654      49 -77.2520      50 -77.2489
      51 -76.8980      52 -76.8904      53 -76.9935      54 -76.9705      55 -76.9994
      56 -76.9636      57 -77.2504      58 -77.2490      59 -76.8952      60 -76.8994
      61 -76.9908      62 -76.9706      63 -76.9949      64 -76.9698      65 -77.2457
      66 -77.2446      67 -76.8896      68 -76.8940      69 -76.9949      70 -76.9717
      71 -76.9904      72 -76.9714      73 -77.2457      74 -77.2469      75 -76.8929
      76 -76.8899      77 -76.9915      78 -76.9698      79 -76.9911      80 -76.9720
      81 -77.2467      82 -77.2455      83 -76.8942      84 -76.8921      85 -76.9995
      86 -76.9658      87 -76.9964      88 -76.9704      89 -77.2495      90 -77.2533
      91 -76.8902      92 -76.8951      93 -77.0015      94 -76.9639      95 -76.9931
      96 -76.9703      97 -77.2499      98 -77.2507      99 -76.8991     100 -76.8953
     101 -76.9930     102 -76.9633     103 -76.9901     104 -76.9739     105 -77.2492
     106 -77.2552     107 -76.8944     108 -76.8969     109 -76.9899     110 -76.9712
     111 -77.0017     112 -76.9630     113 -77.2546     114 -77.2504     115 -76.8951
     116 -76.8945     117 -76.9953     118 -76.9722     119 -76.9926     120 -76.9652
     121 -77.2520     122 -77.2489     123 -76.8978     124 -76.8902     125 -76.9937
     126 -76.9707     127 -76.9993     128 -76.9642     129 -77.2509     130 -77.2489
     131 -76.8946     132 -76.8993     133 -76.9908     134 -76.9711     135 -76.9952
     136 -76.9694     137 -77.2460     138 -77.2448     139 -76.8895     140 -76.8941
     141 -76.9949     142 -76.9717     143 -76.9903     144 -76.9714     145 -77.2457
     146 -77.2464     147 -76.8927     148 -76.8897     149 -76.9919     150 -76.9698
     151 -76.9915     152 -76.9722     153 -77.2463     154 -77.2453     155 -76.8938
     156 -76.8919     157 -76.9998     158 -76.9659     159 -76.9966     160 -76.9706
     161 -77.2491     162 -77.2531     163 -76.8902     164 -76.8959     165 -77.0017
     166 -76.9640     167 -76.9935     168 -76.9709     169 -77.2500     170 -77.2511
     171 -76.8991     172 -76.8953     173 -76.9930     174 -76.9637     175 -76.9898
     176 -76.9737     177 -77.2493     178 -77.2549     179 -76.8943     180 -76.8968
     181 -89.9399     182 -89.9408     183 -89.9404     184 -89.9416     185 -89.9413
     186 -89.9370     187 -89.9392     188 -89.9397     189 -89.9405     190 -89.9398
     191 -89.9401     192 -89.9391     193 -89.9368     194 -89.9404     195 -89.9404
     196 -89.9407     197 -89.9416     198 -89.9403     199 -89.9396     200 -89.9408
     201 -89.9401     202 -89.9415     203 -89.9408     204 -89.9367     205 -89.9392
     206 -89.9400     207 -89.9399     208 -89.9394     209 -89.9399     210 -89.9393
     211 -89.9369     212 -89.9409     213 -89.9403     214 -89.9408     215 -89.9419
     216 -89.9403



 E-fermi :   1.2015     XC(G=0): -10.3032     alpha+bet : -9.3197

 Fermi energy:         1.2015302812

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7049      1.00000
      2     -19.5526      1.00000
      3     -19.5488      1.00000
      4     -19.5348      1.00000
      5     -19.5331      1.00000
      6     -19.4590      1.00000
      7     -19.4590      1.00000
      8     -19.4098      1.00000
      9     -19.4065      1.00000
     10     -19.4046      1.00000
     11     -19.4041      1.00000
     12     -19.4039      1.00000
     13     -19.4033      1.00000
     14     -19.3850      1.00000
     15     -19.3850      1.00000
     16     -19.3808      1.00000
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    896      12.2787      0.00000
 Fermi energy:         1.2015302812

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4690      1.00000
      2     -19.3127      1.00000
      3     -19.3081      1.00000
      4     -19.2966      1.00000
      5     -19.2950      1.00000
      6     -19.2169      1.00000
      7     -19.2168      1.00000
      8     -19.1672      1.00000
      9     -19.1641      1.00000
     10     -19.1640      1.00000
     11     -19.1639      1.00000
     12     -19.1612      1.00000
     13     -19.1600      1.00000
     14     -19.1366      1.00000
     15     -19.1365      1.00000
     16     -19.1314      1.00000
     17     -19.1313      1.00000
     18     -19.0996      1.00000
     19     -19.0993      1.00000
     20     -19.0726      1.00000
     21     -19.0723      1.00000
     22     -19.0664      1.00000
     23     -19.0662      1.00000
     24     -19.0315      1.00000
     25     -19.0312      1.00000
     26     -19.0265      1.00000
     27     -19.0263      1.00000
     28     -19.0114      1.00000
     29     -19.0090      1.00000
     30     -18.9961      1.00000
     31     -18.9907      1.00000
     32     -18.9861      1.00000
     33     -18.9827      1.00000
     34     -18.9798      1.00000
     35     -18.9784      1.00000
     36     -18.9361      1.00000
     37     -18.1914      1.00000
     38     -18.1892      1.00000
     39     -18.1591      1.00000
     40     -18.1583      1.00000
     41     -18.1579      1.00000
     42     -18.1566      1.00000
     43     -18.0768      1.00000
     44     -18.0765      1.00000
     45     -18.0736      1.00000
     46     -18.0735      1.00000
     47     -18.0734      1.00000
     48     -18.0640      1.00000
     49     -18.0638      1.00000
     50     -18.0609      1.00000
     51     -18.0608      1.00000
     52     -18.0512      1.00000
     53     -18.0509      1.00000
     54     -18.0498      1.00000
     55     -18.0497      1.00000
     56     -18.0043      1.00000
     57     -18.0040      1.00000
     58     -17.9789      1.00000
     59     -17.9782      1.00000
     60     -17.9781      1.00000
     61     -17.9774      1.00000
     62     -17.9656      1.00000
     63     -17.9655      1.00000
     64     -17.9298      1.00000
     65     -17.9298      1.00000
     66     -17.9106      1.00000
     67     -17.9103      1.00000
     68     -17.8773      1.00000
     69     -17.8758      1.00000
     70     -17.8712      1.00000
     71     -17.8703      1.00000
     72     -17.8468      1.00000
     73     -17.8171      1.00000
     74     -17.8169      1.00000
     75     -17.7617      1.00000
     76     -17.7615      1.00000
     77     -17.7603      1.00000
     78     -17.7602      1.00000
     79     -17.7509      1.00000
     80     -17.7453      1.00000
     81     -17.7441      1.00000
     82     -17.7434      1.00000
     83     -17.7427      1.00000
     84     -17.7354      1.00000
     85     -17.7352      1.00000
     86     -17.7214      1.00000
     87     -17.7213      1.00000
     88     -17.7190      1.00000
     89     -17.7183      1.00000
     90     -17.7173      1.00000
     91     -17.7169      1.00000
     92     -17.6983      1.00000
     93     -17.6981      1.00000
     94     -17.6962      1.00000
     95     -17.6960      1.00000
     96     -17.6752      1.00000
     97     -17.6750      1.00000
     98     -17.6711      1.00000
     99     -17.6710      1.00000
    100     -17.6638      1.00000
    101     -17.6634      1.00000
    102     -17.6588      1.00000
    103     -17.6586      1.00000
    104     -17.6578      1.00000
    105     -17.6575      1.00000
    106     -17.6513      1.00000
    107     -17.6502      1.00000
    108     -17.6435      1.00000
    109     -17.6386      1.00000
    110     -17.6385      1.00000
    111     -17.6378      1.00000
    112     -17.6378      1.00000
    113     -17.6274      1.00000
    114     -17.6261      1.00000
    115     -17.6260      1.00000
    116     -17.6242      1.00000
    117     -17.6117      1.00000
    118     -17.6091      1.00000
    119     -17.6013      1.00000
    120     -17.6011      1.00000
    121     -17.5995      1.00000
    122     -17.5976      1.00000
    123     -17.5976      1.00000
    124     -17.5963      1.00000
    125     -17.5947      1.00000
    126     -17.5942      1.00000
    127     -17.5942      1.00000
    128     -17.5929      1.00000
    129     -17.5916      1.00000
    130     -17.5902      1.00000
    131     -17.5875      1.00000
    132     -17.5863      1.00000
    133     -17.5825      1.00000
    134     -17.5788      1.00000
    135     -17.5785      1.00000
    136     -17.5551      1.00000
    137     -17.5550      1.00000
    138     -17.5533      1.00000
    139     -17.5532      1.00000
    140     -17.5478      1.00000
    141     -17.5477      1.00000
    142     -17.5324      1.00000
    143     -17.5310      1.00000
    144     -17.4958      1.00000
    145      -6.3445      1.00000
    146      -6.3431      1.00000
    147      -6.3021      1.00000
    148      -6.2403      1.00000
    149      -6.2385      1.00000
    150      -6.2135      1.00000
    151      -6.2134      1.00000
    152      -6.1870      1.00000
    153      -6.1868      1.00000
    154      -6.1535      1.00000
    155      -6.1517      1.00000
    156      -6.1498      1.00000
    157      -6.1483      1.00000
    158      -6.1481      1.00000
    159      -6.1197      1.00000
    160      -6.1197      1.00000
    161      -6.1052      1.00000
    162      -6.1015      1.00000
    163      -6.0925      1.00000
    164      -6.0903      1.00000
    165      -6.0872      1.00000
    166      -6.0858      1.00000
    167      -6.0468      1.00000
    168      -6.0466      1.00000
    169      -6.0432      1.00000
    170      -6.0431      1.00000
    171      -6.0231      1.00000
    172      -6.0165      1.00000
    173      -6.0163      1.00000
    174      -6.0159      1.00000
    175      -6.0115      1.00000
    176      -6.0114      1.00000
    177      -5.9570      1.00000
    178      -5.9569      1.00000
    179      -5.9514      1.00000
    180      -5.9512      1.00000
    181      -4.8798      1.00000
    182      -4.8177      1.00000
    183      -4.8149      1.00000
    184      -4.7248      1.00000
    185      -4.7247      1.00000
    186      -4.7043      1.00000
    187      -4.7034      1.00000
    188      -4.7029      1.00000
    189      -4.7023      1.00000
    190      -4.6966      1.00000
    191      -4.6964      1.00000
    192      -4.6950      1.00000
    193      -4.6949      1.00000
    194      -4.6812      1.00000
    195      -4.6812      1.00000
    196      -4.6770      1.00000
    197      -4.6768      1.00000
    198      -4.6391      1.00000
    199      -4.6382      1.00000
    200      -4.6168      1.00000
    201      -4.6165      1.00000
    202      -4.6045      1.00000
    203      -4.6027      1.00000
    204      -4.5608      1.00000
    205      -4.5607      1.00000
    206      -4.5600      1.00000
    207      -4.5599      1.00000
    208      -4.5597      1.00000
    209      -4.5592      1.00000
    210      -4.5585      1.00000
    211      -4.5584      1.00000
    212      -4.5376      1.00000
    213      -4.5316      1.00000
    214      -4.5314      1.00000
    215      -4.4929      1.00000
    216      -4.4889      1.00000
    217      -4.4211      1.00000
    218      -4.4209      1.00000
    219      -4.4197      1.00000
    220      -4.4181      1.00000
    221      -4.4164      1.00000
    222      -4.4163      1.00000
    223      -4.4012      1.00000
    224      -4.4009      1.00000
    225      -4.3997      1.00000
    226      -4.3991      1.00000
    227      -4.3081      1.00000
    228      -4.3070      1.00000
    229      -4.3070      1.00000
    230      -4.3056      1.00000
    231      -4.3054      1.00000
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    234      -4.3041      1.00000
    235      -4.3009      1.00000
    236      -4.3007      1.00000
    237      -4.2979      1.00000
    238      -4.2977      1.00000
    239      -4.2950      1.00000
    240      -4.2948      1.00000
    241      -4.2926      1.00000
    242      -4.2925      1.00000
    243      -4.2674      1.00000
    244      -4.2659      1.00000
    245      -4.2325      1.00000
    246      -4.2289      1.00000
    247      -4.2239      1.00000
    248      -4.2237      1.00000
    249      -4.1423      1.00000
    250      -4.1422      1.00000
    251      -4.1022      1.00000
    252      -4.0964      1.00000
    253      -4.0754      1.00000
    254      -4.0566      1.00000
    255      -4.0563      1.00000
    256      -4.0538      1.00000
    257      -4.0536      1.00000
    258      -4.0500      1.00000
    259      -4.0499      1.00000
    260      -4.0454      1.00000
    261      -4.0443      1.00000
    262      -4.0441      1.00000
    263      -4.0429      1.00000
    264      -4.0246      1.00000
    265      -4.0233      1.00000
    266      -4.0215      1.00000
    267      -4.0173      1.00000
    268      -3.9912      1.00000
    269      -3.9911      1.00000
    270      -3.9883      1.00000
    271      -3.9882      1.00000
    272      -3.9788      1.00000
    273      -3.9778      1.00000
    274      -3.9764      1.00000
    275      -3.9759      1.00000
    276      -3.9302      1.00000
    277      -3.9272      1.00000
    278      -3.8932      1.00000
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    280      -3.8917      1.00000
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    282      -3.8830      1.00000
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    286      -3.8163      1.00000
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    289      -3.2280      1.00000
    290      -3.2265      1.00000
    291      -3.2264      1.00000
    292      -3.2253      1.00000
    293      -3.1729      1.00000
    294      -3.1721      1.00000
    295      -3.1710      1.00000
    296      -3.1710      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.685  -0.063  -0.101  -0.048  -0.149 -11.075  -0.061  -0.097
 -0.063 -10.960   0.034  -0.123  -0.025  -0.061 -11.341   0.033
 -0.101   0.034 -10.503   0.039   0.139  -0.097   0.033 -10.900
 -0.048  -0.123   0.039 -10.711   0.050  -0.047  -0.119   0.038
 -0.149  -0.025   0.139   0.050 -10.653  -0.144  -0.024   0.134
-11.075  -0.061  -0.097  -0.047  -0.144 -11.428  -0.058  -0.094
 -0.061 -11.341   0.033  -0.119  -0.024  -0.058 -11.685   0.032
 -0.097   0.033 -10.900   0.038   0.134  -0.094   0.032 -11.258
 -0.047  -0.119   0.038 -11.101   0.049  -0.045  -0.116   0.037
 -0.144  -0.024   0.134   0.049 -11.044  -0.139  -0.023   0.130
 -0.001  -0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.008   0.015   0.010  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.009   0.033   0.007  -0.014
  0.029  -0.028   0.008   0.011   0.048   0.030  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.043   0.010  -0.015
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.028   0.222   0.104   0.094  -8.190   0.027   0.215
  0.028  -7.547  -0.032   0.005   0.025   0.027  -8.048  -0.031
  0.222  -0.032  -7.884  -0.005  -0.235   0.215  -0.031  -8.376
  0.104   0.005  -0.005  -7.590  -0.122   0.101   0.005  -0.005
  0.094   0.025  -0.235  -0.122  -7.704   0.091   0.024  -0.227
 -8.190   0.027   0.215   0.101   0.091  -8.645   0.027   0.208
  0.027  -8.048  -0.031   0.005   0.024   0.027  -8.507  -0.030
  0.215  -0.031  -8.376  -0.005  -0.227   0.208  -0.030  -8.825
  0.101   0.005  -0.005  -8.090  -0.118   0.098   0.005  -0.005
  0.091   0.024  -0.227  -0.118  -8.200   0.088   0.024  -0.220
  0.057  -0.015   0.004   0.024  -0.061   0.057  -0.015   0.004
  0.111  -0.030   0.008   0.046  -0.121   0.111  -0.030   0.008
 -0.008   0.027  -0.006  -0.008  -0.034  -0.006   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.011   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.967  -0.251   2.052  -1.595   1.810  -9.312   0.305  -1.305   1.900  -1.200  -0.686   0.114  -0.696  -0.185  -0.979   0.106
 -0.251  10.805   0.359   0.020  -1.924   0.303  -8.498  -0.415   0.053   2.004   0.180  -0.036   0.777  -0.290  -0.036  -0.114
  2.052   0.359   9.146  -2.087  -2.450  -1.303  -0.415  -8.205   1.785   1.622   0.097  -0.066   0.004  -1.294  -0.119   0.012
 -1.595   0.020  -2.087  10.093   0.549   1.901   0.051   1.782  -7.990  -0.824  -0.487   0.045   0.032   0.518   0.740  -0.006
  1.810  -1.924  -2.450   0.549   9.934  -1.201   2.001   1.627  -0.822  -8.392   0.704  -0.076  -1.046   0.224   0.247   0.166
 -9.312   0.303  -1.303   1.901  -1.201   8.924  -0.367   0.638  -2.208   0.689   0.735  -0.141   0.709   0.169   1.081  -0.105
  0.305  -8.498  -0.415   0.051   2.001  -0.367   7.511   0.481  -0.130  -2.098  -0.186   0.042  -0.812   0.311   0.048   0.128
 -1.305  -0.415  -8.205   1.782   1.627   0.638   0.481   8.448  -1.566  -0.876  -0.111   0.063   0.027   1.417   0.028  -0.014
  1.900   0.053   1.785  -7.990  -0.822  -2.208  -0.130  -1.566   7.180   1.107   0.530  -0.072  -0.018  -0.550  -0.799   0.003
 -1.200   2.004   1.622  -0.824  -8.392   0.689  -2.098  -0.876   1.107   8.090  -0.805   0.112   1.113  -0.196  -0.336  -0.185
 -0.686   0.180   0.097  -0.487   0.704   0.735  -0.186  -0.111   0.530  -0.805   3.293  -0.615   0.078   0.041  -0.070  -0.017
  0.114  -0.036  -0.066   0.045  -0.076  -0.141   0.042   0.063  -0.072   0.112  -0.615   0.143  -0.018  -0.004   0.012   0.003
 -0.696   0.777   0.004   0.032  -1.046   0.709  -0.812   0.027  -0.018   1.113   0.078  -0.018   0.623  -0.023   0.074  -0.103
 -0.185  -0.290  -1.294   0.518   0.224   0.169   0.311   1.417  -0.550  -0.196   0.041  -0.004  -0.023   0.509   0.064   0.004
 -0.979  -0.036  -0.119   0.740   0.247   1.081   0.048   0.028  -0.799  -0.336  -0.070   0.012   0.074   0.064   0.438  -0.012
  0.106  -0.114   0.012  -0.006   0.166  -0.105   0.128  -0.014   0.003  -0.185  -0.017   0.003  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.209  -0.056  -0.017  -0.008  -0.049  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.021  -0.118  -0.045  -0.190   0.001   0.024   0.136   0.067   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.689  -0.007   2.709  -0.273   2.481  -5.100   0.032  -2.087   0.305  -1.973   0.013  -0.037  -0.317  -0.184  -0.196   0.035
 -0.007   9.210   0.080   0.169  -0.883   0.029  -6.237  -0.086  -0.119   0.761  -0.004   0.003   0.274  -0.106  -0.061  -0.015
  2.709   0.080   5.180  -1.950  -3.025  -2.092  -0.093  -3.169   1.610   2.322  -0.077  -0.024   0.028  -0.335  -0.214   0.006
 -0.273   0.169  -1.950   8.218  -0.097   0.309  -0.121   1.604  -5.456  -0.014  -0.082  -0.040   0.014   0.275   0.207  -0.007
  2.481  -0.883  -3.025  -0.097   6.963  -1.979   0.756   2.327  -0.008  -4.515   0.053   0.067  -0.342   0.181  -0.041   0.023
 -5.100   0.029  -2.092   0.309  -1.979   3.249  -0.037   1.642  -0.262   1.562  -0.025   0.030   0.227   0.139   0.120  -0.025
  0.032  -6.237  -0.093  -0.121   0.756  -0.037   4.119   0.077   0.084  -0.615   0.007  -0.002  -0.194   0.073   0.041   0.011
 -2.087  -0.086  -3.169   1.604   2.327   1.642   0.077   1.740  -1.288  -1.827   0.059   0.015  -0.028   0.217   0.183  -0.004
  0.305  -0.119   1.610  -5.456  -0.008  -0.262   0.084  -1.288   3.533   0.025   0.044   0.029  -0.013  -0.198  -0.141   0.005
 -1.973   0.761   2.322  -0.014  -4.515   1.562  -0.615  -1.827   0.025   2.789  -0.012  -0.050   0.236  -0.140   0.048  -0.017
  0.013  -0.004  -0.077  -0.082   0.053  -0.025   0.007   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.003  -0.024  -0.040   0.067   0.030  -0.002   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.274   0.028   0.014  -0.342   0.227  -0.194  -0.028  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.106  -0.335   0.275   0.181   0.139   0.073   0.217  -0.198  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.061  -0.214   0.207  -0.041   0.120   0.041   0.183  -0.141   0.048  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.007   0.023  -0.025   0.011  -0.004   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.002  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.792   6.017   7.312
    2        0.502   0.792   6.016   7.310
    3        0.503   0.793   6.018   7.315
    4        0.502   0.792   6.017   7.312
    5        0.502   0.792   6.018   7.312
    6        0.503   0.793   6.019   7.315
    7        0.502   0.792   6.017   7.312
    8        0.502   0.792   6.017   7.312
    9        0.503   0.793   6.019   7.315
   10        0.502   0.792   6.017   7.312
   11        0.502   0.793   6.017   7.312
   12        0.503   0.793   6.019   7.315
   13        0.502   0.792   6.017   7.312
   14        0.502   0.792   6.018   7.312
   15        0.503   0.793   6.019   7.314
   16        0.502   0.792   6.017   7.312
   17        0.502   0.792   6.016   7.310
   18        0.503   0.793   6.018   7.315
   19        0.502   0.792   6.017   7.312
   20        0.502   0.792   6.016   7.310
   21        0.503   0.793   6.018   7.315
   22        0.502   0.792   6.017   7.312
   23        0.502   0.792   6.018   7.312
   24        0.503   0.793   6.019   7.315
   25        0.502   0.792   6.017   7.312
   26        0.502   0.792   6.017   7.312
   27        0.503   0.793   6.019   7.315
   28        0.502   0.792   6.017   7.312
   29        0.502   0.793   6.017   7.312
   30        0.503   0.793   6.019   7.315
   31        0.502   0.792   6.017   7.312
   32        0.502   0.792   6.018   7.312
   33        0.503   0.793   6.019   7.315
   34        0.502   0.792   6.018   7.312
   35        0.502   0.792   6.016   7.310
   36        0.503   0.793   6.018   7.315
   37        1.599   3.544   0.000   5.142
   38        1.600   3.540   0.000   5.140
   39        1.599   3.544   0.000   5.143
   40        1.600   3.540   0.000   5.140
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.159
   43        1.598   3.560   0.000   5.158
   44        1.598   3.561   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.540   0.000   5.140
   47        1.599   3.543   0.000   5.142
   48        1.600   3.540   0.000   5.140
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.159
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.543   0.000   5.142
   54        1.600   3.540   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.561   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.142
   62        1.600   3.540   0.000   5.140
   63        1.599   3.544   0.000   5.143
   64        1.600   3.540   0.000   5.140
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.540   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.540   0.000   5.140
   73        1.598   3.561   0.000   5.159
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.540   0.000   5.140
   79        1.599   3.543   0.000   5.142
   80        1.600   3.540   0.000   5.140
   81        1.598   3.562   0.000   5.159
   82        1.598   3.561   0.000   5.159
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.544   0.000   5.143
   88        1.600   3.540   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.540   0.000   5.140
   95        1.599   3.543   0.000   5.142
   96        1.600   3.540   0.000   5.140
   97        1.598   3.562   0.000   5.159
   98        1.598   3.561   0.000   5.159
   99        1.598   3.562   0.000   5.160
  100        1.598   3.560   0.000   5.158
  101        1.599   3.543   0.000   5.142
  102        1.600   3.540   0.000   5.140
  103        1.599   3.544   0.000   5.142
  104        1.600   3.540   0.000   5.140
  105        1.598   3.562   0.000   5.159
  106        1.598   3.562   0.000   5.160
  107        1.598   3.561   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.142
  110        1.600   3.540   0.000   5.140
  111        1.599   3.544   0.000   5.143
  112        1.600   3.540   0.000   5.140
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.159
  115        1.598   3.560   0.000   5.158
  116        1.598   3.561   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.540   0.000   5.140
  119        1.599   3.543   0.000   5.142
  120        1.600   3.540   0.000   5.140
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.159
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.543   0.000   5.142
  126        1.600   3.540   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.561   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.142
  134        1.600   3.540   0.000   5.140
  135        1.599   3.544   0.000   5.143
  136        1.600   3.540   0.000   5.140
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.540   0.000   5.140
  143        1.599   3.543   0.000   5.142
  144        1.600   3.540   0.000   5.140
  145        1.598   3.561   0.000   5.159
  146        1.598   3.562   0.000   5.159
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.142
  150        1.600   3.540   0.000   5.140
  151        1.599   3.543   0.000   5.142
  152        1.600   3.540   0.000   5.140
  153        1.598   3.562   0.000   5.159
  154        1.598   3.561   0.000   5.159
  155        1.598   3.562   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.544   0.000   5.143
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.540   0.000   5.140
  167        1.599   3.543   0.000   5.142
  168        1.600   3.540   0.000   5.140
  169        1.598   3.562   0.000   5.159
  170        1.598   3.561   0.000   5.159
  171        1.598   3.562   0.000   5.160
  172        1.598   3.560   0.000   5.158
  173        1.599   3.543   0.000   5.142
  174        1.600   3.540   0.000   5.140
  175        1.599   3.543   0.000   5.142
  176        1.600   3.540   0.000   5.140
  177        1.598   3.562   0.000   5.159
  178        1.598   3.562   0.000   5.160
  179        1.598   3.561   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.019   0.000   1.678
  182        0.659   1.020   0.000   1.679
  183        0.659   1.019   0.000   1.678
  184        0.659   1.019   0.000   1.678
  185        0.659   1.019   0.000   1.678
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.678
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.020   0.000   1.678
  193        0.659   1.021   0.000   1.680
  194        0.659   1.019   0.000   1.678
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.019   0.000   1.678
  198        0.659   1.019   0.000   1.677
  199        0.659   1.019   0.000   1.678
  200        0.659   1.020   0.000   1.679
  201        0.659   1.019   0.000   1.678
  202        0.659   1.019   0.000   1.678
  203        0.659   1.019   0.000   1.678
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.678
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.019   0.000   1.678
  209        0.659   1.019   0.000   1.678
  210        0.659   1.020   0.000   1.678
  211        0.659   1.021   0.000   1.680
  212        0.659   1.019   0.000   1.678
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.678
  215        0.659   1.019   0.000   1.678
  216        0.659   1.019   0.000   1.677
--------------------------------------------------
tot        271.995 576.665 216.6331065.293



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.217   3.307
    2        0.021   0.069   3.219   3.309
    3        0.021   0.069   3.216   3.306
    4        0.021   0.069   3.218   3.307
    5        0.021   0.069   3.218   3.307
    6        0.021   0.069   3.218   3.307
    7        0.021   0.069   3.217   3.306
    8        0.021   0.069   3.218   3.307
    9        0.021   0.069   3.216   3.305
   10        0.021   0.069   3.217   3.307
   11        0.021   0.069   3.217   3.307
   12        0.021   0.069   3.216   3.305
   13        0.021   0.069   3.218   3.307
   14        0.021   0.069   3.218   3.307
   15        0.021   0.069   3.218   3.307
   16        0.021   0.069   3.217   3.307
   17        0.021   0.069   3.219   3.309
   18        0.021   0.069   3.216   3.306
   19        0.021   0.069   3.217   3.307
   20        0.021   0.069   3.219   3.309
   21        0.021   0.069   3.216   3.306
   22        0.021   0.069   3.218   3.307
   23        0.021   0.069   3.218   3.307
   24        0.021   0.069   3.217   3.307
   25        0.021   0.069   3.217   3.306
   26        0.021   0.069   3.218   3.307
   27        0.021   0.069   3.216   3.305
   28        0.021   0.069   3.217   3.306
   29        0.021   0.069   3.217   3.307
   30        0.021   0.069   3.216   3.305
   31        0.021   0.069   3.218   3.308
   32        0.021   0.069   3.218   3.307
   33        0.021   0.069   3.218   3.307
   34        0.021   0.069   3.217   3.307
   35        0.021   0.069   3.219   3.309
   36        0.021   0.069   3.216   3.306
   37        0.006   0.137   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.142
   40        0.006   0.117   0.000   0.123
   41        0.009   0.044   0.000   0.052
   42        0.009   0.044   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.143
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.044   0.000   0.053
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.044   0.000   0.052
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.142
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.118   0.000   0.124
   65        0.009   0.044   0.000   0.053
   66        0.009   0.044   0.000   0.053
   67        0.012   0.132   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.136   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.044   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.143
   77        0.006   0.136   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.136   0.000   0.142
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.044   0.000   0.053
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.137   0.000   0.143
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.053
   90        0.009   0.044   0.000   0.053
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.117   0.000   0.123
  103        0.006   0.137   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.044   0.000   0.053
  106        0.009   0.044   0.000   0.052
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.137   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.142
  112        0.006   0.117   0.000   0.123
  113        0.009   0.044   0.000   0.052
  114        0.009   0.044   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.143
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.044   0.000   0.053
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.044   0.000   0.052
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.142
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.118   0.000   0.124
  137        0.009   0.044   0.000   0.053
  138        0.009   0.044   0.000   0.053
  139        0.012   0.132   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.136   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.044   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.143
  149        0.006   0.136   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.136   0.000   0.142
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.044   0.000   0.053
  155        0.012   0.131   0.000   0.143
  156        0.012   0.132   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.137   0.000   0.143
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.053
  162        0.009   0.044   0.000   0.053
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.044   0.000   0.052
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.117   0.000   0.123
  175        0.006   0.137   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.044   0.000   0.053
  178        0.009   0.044   0.000   0.052
  179        0.012   0.131   0.000   0.143
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.806 115.826 136.925

    CHARGE:  cpu time      0.1267: real time      0.1267
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0235: real time      1.0244
    STRESS:  cpu time      7.3724: real time      7.3776
    FORCOR:  cpu time      1.1231: real time      1.1241
    FORHAR:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.45990  3260.45990  3260.45990
  Ewald  -23360.69623-17287.15110-19422.87810    -0.48148     0.11342  1333.00761
  Hartree  8125.40434 10873.36146 10121.51027    -0.27656     0.07786   633.82882
  E(xc)   -6626.21411 -6634.13586 -6630.83478     0.00073     0.00125     2.80890
  Local   -3782.58776-12471.02571 -9635.81092     0.75398    -0.19431 -2006.87562
  n-local -2856.30821 -2776.25382 -2808.80560    -0.01289    -0.00347     0.81018
  augment  2455.41446  2406.39166  2426.29124    -0.00046     0.00060    -3.83862
  Kinetic 22783.02513 22627.42807 22688.81230     0.00673     0.00636    39.98346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.50248    -0.92539    -1.25568    -0.00993     0.00170    -0.27527
  in kB      -0.89747    -0.55276    -0.75005    -0.00593     0.00102    -0.16442
  external pressure =       -0.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.26
      direct lattice vectors                 reciprocal lattice vectors
    11.358486157  0.000008660  0.460883104     0.088171828 -0.000000038 -0.003251345
     0.000007938 16.132816258  0.000028323    -0.000000043  0.061985458 -0.000000112
     0.540572227  0.000026771 14.659547013    -0.002772044 -0.000000119  0.068317151

  length of vectors
    11.367832731 16.132816258 14.669510454     0.088231755  0.061985458  0.068373367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.323E+02 0.179E+02 0.190E+02   0.303E+02 -.174E+02 -.185E+02   0.213E+01 -.578E+00 -.496E+00   -.371E-02 0.294E-01 -.119E-01
   -.328E+02 -.163E+02 0.190E+02   0.308E+02 0.158E+02 -.186E+02   0.212E+01 0.558E+00 -.464E+00   -.112E-01 -.380E-01 0.591E-02
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.172E+02 -.186E+02   0.213E+01 -.566E+00 -.504E+00   0.123E-02 0.223E-01 -.412E-02
   -.329E+02 -.159E+02 0.193E+02   0.309E+02 0.154E+02 -.189E+02   0.211E+01 0.558E+00 -.475E+00   -.473E-02 -.341E-01 0.158E-01
   -.321E+02 0.179E+02 0.190E+02   0.301E+02 -.173E+02 -.186E+02   0.212E+01 -.566E+00 -.505E+00   -.280E-03 0.239E-01 0.303E-03
   -.330E+02 -.160E+02 0.190E+02   0.310E+02 0.155E+02 -.186E+02   0.212E+01 0.543E+00 -.459E+00   -.225E-01 -.315E-01 0.133E-01
   -.322E+02 0.161E+02 0.196E+02   0.302E+02 -.155E+02 -.191E+02   0.213E+01 -.593E+00 -.517E+00   -.778E-02 0.152E-01 0.670E-02
   -.321E+02 -.162E+02 0.194E+02   0.301E+02 0.156E+02 -.189E+02   0.213E+01 0.589E+00 -.501E+00   -.218E-01 -.180E-01 -.887E-02
   -.322E+02 0.161E+02 0.198E+02   0.302E+02 -.155E+02 -.193E+02   0.213E+01 -.602E+00 -.512E+00   -.842E-02 0.290E-01 0.211E-02
   -.322E+02 -.162E+02 0.196E+02   0.302E+02 0.157E+02 -.191E+02   0.213E+01 0.594E+00 -.518E+00   -.817E-02 -.158E-01 0.719E-02
   -.321E+02 0.160E+02 0.195E+02   0.301E+02 -.154E+02 -.190E+02   0.213E+01 -.590E+00 -.503E+00   -.211E-01 0.181E-01 -.853E-02
   -.322E+02 -.162E+02 0.197E+02   0.302E+02 0.156E+02 -.193E+02   0.213E+01 0.600E+00 -.513E+00   -.692E-02 -.279E-01 0.221E-02
   -.328E+02 0.160E+02 0.193E+02   0.308E+02 -.155E+02 -.189E+02   0.211E+01 -.557E+00 -.474E+00   -.342E-02 0.327E-01 0.143E-01
   -.322E+02 -.178E+02 0.190E+02   0.302E+02 0.173E+02 -.186E+02   0.212E+01 0.567E+00 -.505E+00   0.111E-02 -.237E-01 -.969E-03
   -.329E+02 0.161E+02 0.190E+02   0.310E+02 -.156E+02 -.186E+02   0.212E+01 -.542E+00 -.458E+00   -.212E-01 0.303E-01 0.132E-01
   -.323E+02 -.179E+02 0.190E+02   0.303E+02 0.174E+02 -.186E+02   0.212E+01 0.578E+00 -.497E+00   -.530E-02 -.284E-01 -.109E-01
   -.327E+02 0.164E+02 0.190E+02   0.307E+02 -.159E+02 -.185E+02   0.212E+01 -.558E+00 -.462E+00   -.126E-01 0.378E-01 0.539E-02
   -.326E+02 -.177E+02 0.191E+02   0.306E+02 0.172E+02 -.186E+02   0.213E+01 0.566E+00 -.506E+00   0.393E-02 -.202E-01 -.268E-02
   -.323E+02 0.179E+02 0.190E+02   0.303E+02 -.174E+02 -.185E+02   0.212E+01 -.577E+00 -.496E+00   -.300E-02 0.282E-01 -.122E-01
   -.327E+02 -.163E+02 0.190E+02   0.308E+02 0.158E+02 -.186E+02   0.212E+01 0.557E+00 -.463E+00   -.124E-01 -.370E-01 0.483E-02
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.173E+02 -.186E+02   0.213E+01 -.566E+00 -.504E+00   0.167E-02 0.215E-01 -.414E-02
   -.329E+02 -.159E+02 0.193E+02   0.309E+02 0.154E+02 -.189E+02   0.211E+01 0.558E+00 -.475E+00   -.387E-02 -.338E-01 0.154E-01
   -.321E+02 0.178E+02 0.190E+02   0.301E+02 -.173E+02 -.186E+02   0.212E+01 -.566E+00 -.506E+00   0.808E-03 0.237E-01 0.939E-03
   -.330E+02 -.160E+02 0.190E+02   0.311E+02 0.155E+02 -.185E+02   0.212E+01 0.542E+00 -.458E+00   -.215E-01 -.304E-01 0.128E-01
   -.322E+02 0.161E+02 0.196E+02   0.302E+02 -.155E+02 -.191E+02   0.213E+01 -.592E+00 -.518E+00   -.603E-02 0.143E-01 0.697E-02
   -.321E+02 -.162E+02 0.194E+02   0.301E+02 0.156E+02 -.189E+02   0.213E+01 0.589E+00 -.500E+00   -.213E-01 -.179E-01 -.102E-01
   -.322E+02 0.160E+02 0.198E+02   0.302E+02 -.155E+02 -.193E+02   0.213E+01 -.602E+00 -.511E+00   -.700E-02 0.291E-01 0.763E-03
   -.322E+02 -.162E+02 0.196E+02   0.302E+02 0.157E+02 -.191E+02   0.213E+01 0.593E+00 -.518E+00   -.635E-02 -.146E-01 0.713E-02
   -.321E+02 0.160E+02 0.195E+02   0.301E+02 -.154E+02 -.190E+02   0.213E+01 -.589E+00 -.503E+00   -.190E-01 0.173E-01 -.828E-02
   -.322E+02 -.161E+02 0.198E+02   0.302E+02 0.156E+02 -.193E+02   0.212E+01 0.600E+00 -.513E+00   -.584E-02 -.276E-01 0.172E-02
   -.329E+02 0.161E+02 0.193E+02   0.309E+02 -.155E+02 -.189E+02   0.211E+01 -.558E+00 -.475E+00   -.347E-02 0.330E-01 0.150E-01
   -.322E+02 -.179E+02 0.190E+02   0.302E+02 0.173E+02 -.186E+02   0.212E+01 0.568E+00 -.506E+00   0.915E-03 -.248E-01 0.155E-03
   -.329E+02 0.161E+02 0.190E+02   0.310E+02 -.156E+02 -.186E+02   0.212E+01 -.542E+00 -.458E+00   -.217E-01 0.302E-01 0.133E-01
   -.323E+02 -.179E+02 0.190E+02   0.303E+02 0.173E+02 -.185E+02   0.213E+01 0.577E+00 -.495E+00   -.543E-02 -.288E-01 -.123E-01
   -.327E+02 0.164E+02 0.190E+02   0.307E+02 -.158E+02 -.185E+02   0.212E+01 -.556E+00 -.461E+00   -.132E-01 0.367E-01 0.598E-02
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   -.100E+03 -.674E+01 0.595E+02   0.113E+03 -.937E+01 -.750E+02   -.124E+02 0.161E+02 0.155E+02   0.180E-01 -.153E-01 0.421E-02
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   0.724E+01 0.203E+02 -.286E+01   -.679E+01 -.195E+02 0.367E+01   -.450E+00 -.777E+00 -.801E+00   -.428E-03 0.217E-02 -.105E-02
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   0.662E+01 0.201E+02 -.291E+01   -.623E+01 -.193E+02 0.372E+01   -.412E+00 -.756E+00 -.807E+00   -.863E-03 0.271E-02 0.260E-02
   0.664E+01 -.201E+02 -.290E+01   -.625E+01 0.193E+02 0.371E+01   -.414E+00 0.762E+00 -.807E+00   -.712E-03 -.358E-02 0.272E-02
   0.667E+01 0.202E+02 -.268E+01   -.626E+01 -.194E+02 0.350E+01   -.408E+00 -.766E+00 -.813E+00   -.507E-03 -.282E-04 -.909E-03
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 -----------------------------------------------------------------------------------------------
   -.122E+03 0.125E-01 0.120E+03   0.182E-11 0.281E-12 -.132E-11   0.122E+03 -.987E-02 -.124E+03   -.616E+00 -.682E-03 0.218E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59078      3.61087      2.21437         0.004347      0.032703      0.010593
      4.51739      1.77023      4.77230         0.011746     -0.032404      0.037700
      1.76967      3.60953      7.10116         0.029165      0.033801     -0.011370
      4.69670      1.77066      9.66022         0.001717     -0.046755     -0.000443
      1.95092      3.61080     11.98715         0.017318      0.033090     -0.001877
      4.87608      1.77177     14.54725         0.046200     -0.038555      0.004872
      1.58988      8.98166      2.21316         0.002396      0.044416      0.014098
      4.51898      7.15092      4.77278         0.012350     -0.038331      0.019165
      1.77002      8.98119      7.10067         0.002343      0.037011     -0.000842
      4.69986      7.15114      9.65823         0.000208     -0.044610      0.013829
      1.94969      8.98179     11.98742         0.014183      0.037561      0.014449
      4.87986      7.15164     14.54572         0.003178     -0.042280     -0.001970
      1.58688     14.36238      2.21544        -0.000959      0.045140      0.000624
      4.52035     12.52196      4.77274         0.015700     -0.031601     -0.000902
      1.76613     14.36116      7.10244         0.047035      0.041697      0.007531
      4.70069     12.52188      9.65955         0.006074     -0.029664      0.008409
      1.94812     14.36276     11.98703         0.010481      0.033927      0.037515
      4.87979     12.52334     14.54615         0.024138     -0.038284     -0.013289
      7.27000      3.61084      2.44486         0.004109      0.033979      0.009451
     10.19662      1.77027      5.00269         0.011979     -0.034390      0.038804
      7.44894      3.60955      7.33161         0.028613      0.033716     -0.010404
     10.37595      1.77066      9.89069         0.000932     -0.046314     -0.000862
      7.63018      3.61080     12.21760         0.016078      0.034783     -0.003248
     10.55527      1.77184     14.77764         0.047356     -0.042100      0.007322
      7.26914      8.98161      2.44358         0.001346      0.045770      0.014219
     10.19819      7.15096      5.00322         0.014053     -0.037895      0.018717
      7.44928      8.98115      7.33116         0.003163      0.039207     -0.001608
     10.37911      7.15112      9.88871        -0.000227     -0.043852      0.012306
      7.62891      8.98180     12.21791         0.014028      0.037819      0.012413
     10.55915      7.15165     14.77617         0.002011     -0.041807     -0.002990
      7.26613     14.36229      2.44598        -0.001622      0.045300     -0.001068
     10.19959     12.52195      5.00318         0.017031     -0.030167     -0.000791
      7.44540     14.36120      7.33287         0.045434      0.040408      0.007632
     10.37995     12.52195      9.88992         0.006197     -0.033344      0.010341
      7.62737     14.36276     12.21757         0.010473      0.036933      0.037374
     10.55906     12.52335     14.77665         0.023931     -0.038251     -0.015043
      1.49081      3.72043      3.99378        -0.001440      0.013652     -0.004159
      1.57865      1.87292      1.84339         0.017570      0.010225     -0.003912
      4.23643      1.65606      1.66462        -0.003646     -0.016461      0.022924
      4.51503      3.50902      4.40205         0.023875     -0.007354      0.010442
     11.35604      0.50654      4.62319        -0.015717      0.038895     -0.002472
      2.75624      4.86879      1.83296        -0.006977     -0.009806     -0.003815
      0.13058      4.21626      1.37834         0.013783      0.006538     -0.023237
      3.05442      1.17402      3.93417         0.010774     -0.001209     -0.003095
      1.66795      3.71726      8.87903         0.003189      0.013946      0.026439
      1.75921      1.87281      6.72676         0.033107     -0.015434      0.002729
      4.41797      1.65464      6.55119        -0.024024     -0.024939     -0.008244
      4.69265      3.50898      9.29119         0.026498      0.002746      0.009766
     11.53472      0.50689      9.50790        -0.011479      0.024841      0.002508
      2.93565      4.86753      6.72073        -0.010735      0.003880     -0.000629
      0.31029      4.21466      6.26525        -0.003940      0.014193     -0.018399
      3.23375      1.17524      8.82021         0.012987      0.000999     -0.005200
      1.85078      3.71972     13.76590        -0.009851      0.021710      0.009289
      1.94110      1.87289     11.61450         0.001842      0.022380     -0.003935
      4.59794      1.65405     11.43763         0.008259     -0.009964      0.005167
      4.87529      3.50998     14.17641         0.015224      0.000314      0.002769
     11.71586      0.50872     14.39578        -0.020637      0.023444      0.006070
      3.11690      4.86861     11.60541        -0.014248      0.001499      0.006682
      0.49041      4.21623     11.15142         0.013671      0.003929      0.001426
      3.41557      1.17623     13.70685        -0.010858     -0.006460      0.010989
      1.48798      9.08863      3.99250        -0.009072      0.018217      0.003011
      1.58095      7.24379      1.84515         0.019439     -0.001998     -0.001466
      4.23729      7.04399      1.66458        -0.001390     -0.015108      0.018939
      4.51046      8.88887      4.40345         0.012403     -0.004013     -0.001604
     11.36323      5.89120      4.62682        -0.010398     -0.013583      0.000157
      2.75306     10.24288      1.83617        -0.005416      0.016948     -0.000537
      0.13084      9.59211      1.37748         0.005711      0.006305     -0.008155
      3.06145      6.54063      3.93551         0.003802     -0.009107     -0.003643
      1.66802      9.08865      8.87906        -0.002600      0.015913      0.020004
      1.75953      7.24349      6.73254         0.018546     -0.008758     -0.002185
      4.41640      7.04382      6.55213        -0.014882     -0.020303      0.004858
      4.69089      8.88884      9.29004         0.019284      0.005141     -0.002086
     11.54214      5.88998      9.51160        -0.003127     -0.016216     -0.001789
      2.93443     10.24108      6.72386        -0.002691     -0.000077     -0.012254
      0.31247      9.59130      6.26320         0.000793      0.009787     -0.004971
      3.24078      6.54053      8.82275         0.005319     -0.006370     -0.008553
      1.84706      9.08886     13.76652        -0.014415      0.020523      0.009002
      1.94096      7.24389     11.61819         0.016178      0.001473     -0.000241
      4.59775      7.04416     11.43755        -0.006810     -0.016770      0.003079
      4.86943      8.88923     14.17738         0.018184      0.009457     -0.002643
     11.72373      5.89181     14.39918        -0.004378      0.001158     -0.011359
      3.11464     10.24161     11.61099        -0.009712      0.015301     -0.000339
      0.49223      9.59186     11.15005         0.001400      0.009880     -0.007885
      3.42228      6.54103     13.70832         0.003051     -0.008509     -0.003521
      1.48794     14.47875      3.99289         0.008087      0.009539      0.004250
      1.58298     12.62401      1.84617         0.024868     -0.000202      0.009649
      4.23750     12.41537      1.66442         0.004026     -0.012941      0.026787
      4.51039     14.25991      4.40024         0.002237     -0.022589     -0.003661
     11.36561     11.26422      4.62147        -0.013439     -0.000968      0.006174
      2.74576     15.62595      1.83286        -0.009365     -0.025655      0.000088
      0.12393     14.95815      1.37538         0.014583     -0.001859     -0.004265
      3.05990     11.91660      3.93691         0.013415     -0.004163     -0.000933
      1.66718     14.47698      8.87944        -0.004858      0.016458      0.021669
      1.76549     12.62302      6.73167         0.011936     -0.001480      0.001674
      4.42005     12.41315      6.55149        -0.009043     -0.022341      0.008727
      4.68859     14.25995      9.28869         0.018128     -0.012467     -0.002960
     11.54551     11.26405      9.50843        -0.007404      0.005447     -0.002056
      2.92690     15.62406      6.72057        -0.019532     -0.020592      0.006236
      0.30571     14.95713      6.26204        -0.010891      0.005532      0.013416
      3.24059     11.91660      8.82337         0.013095     -0.007485     -0.019974
      1.84858     14.47836     13.76589        -0.022770      0.023642     -0.007996
      1.94584     12.62419     11.61640         0.026202      0.002384      0.010965
      4.60093     12.41243     11.43887        -0.003335     -0.014811     -0.001885
      4.86923     14.25991     14.17210         0.033467      0.019855      0.002089
     11.72470     11.26519     14.39590        -0.009336     -0.003510     -0.001367
      3.10766     15.62631     11.60761        -0.014589     -0.041065     -0.004691
      0.48518     14.95935     11.14892         0.011231      0.001050      0.000757
      3.42010     11.91830     13.71024        -0.001048     -0.013404     -0.019148
      7.17005      3.72039      4.22426        -0.001416      0.013815     -0.004120
      7.25786      1.87288      2.07385         0.015604      0.011529     -0.004498
      9.91568      1.65605      1.89507        -0.007109     -0.017718      0.023023
     10.19428      3.50896      4.63240         0.024890     -0.004837      0.010925
      5.67680      0.50652      4.39275        -0.015463      0.038574     -0.002425
      8.43548      4.86880      2.06342        -0.007426     -0.009574     -0.003286
      5.80979      4.21625      1.60873         0.015046      0.005995     -0.021362
      8.73361      1.17399      4.16466         0.010530     -0.001323     -0.003512
      7.34720      3.71728      9.10955         0.003261      0.013932      0.024885
      7.43845      1.87280      6.95721         0.033349     -0.015377      0.002674
     10.09728      1.65467      6.78161        -0.026208     -0.025906     -0.008085
     10.37186      3.50902      9.52160         0.027935      0.002492      0.010658
      5.85546      0.50688      9.27742        -0.011213      0.025525      0.002146
      8.61491      4.86752      6.95119        -0.010542      0.004525     -0.000505
      5.98953      4.21470      6.49574        -0.003388      0.014032     -0.019803
      8.91300      1.17522      9.05061         0.013909      0.001340     -0.003651
      7.53001      3.71974     13.99630        -0.008937      0.021324      0.009620
      7.62038      1.87293     11.84493         0.000782      0.022280     -0.004359
     10.27717      1.65409     11.66810         0.008329     -0.009850      0.004745
     10.55449      3.50994     14.40689         0.016364      0.003531      0.002735
      6.03670      0.50874     14.16546        -0.019700      0.021693      0.005983
      8.79617      4.86865     11.83584        -0.014340      0.000250      0.006596
      6.16961      4.21630     11.38187         0.014773      0.003401      0.001532
      9.09475      1.17630     13.93724        -0.010791     -0.006268      0.014248
      7.16719      9.08860      4.22292        -0.008850      0.017883      0.002734
      7.26016      7.24380      2.07556         0.019137     -0.002766     -0.001711
      9.91654      7.04401      1.89497        -0.002013     -0.015314      0.020076
     10.18970      8.88894      4.63384         0.013427     -0.004306     -0.000865
      5.68397      5.89114      4.39646        -0.009735     -0.011138     -0.001333
      8.43233     10.24280      2.06661        -0.004885      0.017733     -0.000307
      5.81010      9.59215      1.60790         0.006394      0.005882     -0.006870
      8.74069      6.54069      4.16594         0.002955     -0.009370     -0.004818
      7.34723      9.08870      9.10957        -0.000467      0.014786      0.017927
      7.43883      7.24346      6.96298         0.017637     -0.008025     -0.002268
     10.09564      7.04381      6.78253        -0.014389     -0.020118      0.005037
     10.37009      8.88884      9.52047         0.020789      0.005428     -0.001166
      5.86291      5.89000      9.28114        -0.003625     -0.015893     -0.001974
      8.61374     10.24108      6.95425        -0.003883      0.001967     -0.010541
      5.99170      9.59126      6.49360         0.001567      0.009392     -0.002740
      8.92005      6.54054      9.05311         0.005828     -0.005948     -0.004614
      7.52626      9.08884     13.99692        -0.014143      0.020593      0.010247
      7.62020      7.24391     11.84861         0.017263      0.000877      0.000077
     10.27709      7.04420     11.66795        -0.009286     -0.017970      0.005492
     10.54870      8.88924     14.40779         0.017873      0.009564     -0.002681
      6.04448      5.89177     14.16874        -0.004860      0.002548     -0.011424
      8.79386     10.24163     11.84144        -0.009901      0.016454      0.000178
      6.17148      9.59184     11.38042         0.001764      0.009616     -0.005637
      9.10151      6.54106     13.93878         0.003628     -0.008491     -0.004285
      7.16720     14.47874      4.22339         0.008770      0.009180      0.004656
      7.26225     12.62393      2.07662         0.025152     -0.000407      0.010271
      9.91677     12.41535      1.89484         0.002820     -0.013594      0.028964
     10.18966     14.25992      4.63069         0.000777     -0.023700     -0.004113
      5.68633     11.26421      4.39099        -0.013563     -0.003694      0.007269
      8.42499     15.62595      2.06329        -0.010643     -0.027642      0.000487
      5.80318     14.95806      1.60595         0.014389     -0.001503     -0.006112
      8.73923     11.91654      4.16739         0.012035     -0.004283     -0.001697
      7.34642     14.47696      9.10988        -0.004369      0.016443      0.021553
      7.44474     12.62304      6.96210         0.012185     -0.001009      0.001691
     10.09930     12.41314      6.78192        -0.007271     -0.021097      0.008650
     10.36787     14.25990      9.51911         0.017427     -0.010438     -0.003681
      5.86626     11.26404      9.27803        -0.007130      0.005625     -0.002549
      8.60612     15.62408      6.95106        -0.018619     -0.021599      0.005063
      5.98494     14.95713      6.49247        -0.010410      0.005380      0.014984
      8.91982     11.91658      9.05381         0.013501     -0.006932     -0.019429
      7.52788     14.47837     13.99646        -0.021924      0.023341     -0.008718
      7.62507     12.62428     11.84685         0.027454      0.000335      0.011456
     10.28018     12.41242     11.66932        -0.003031     -0.014210     -0.003461
     10.54841     14.25991     14.40251         0.033425      0.019544      0.002261
      6.04543     11.26515     14.16547        -0.009475     -0.002007     -0.002108
      8.78692     15.62636     11.83804        -0.015376     -0.041569     -0.004051
      6.16446     14.95942     11.37940         0.011695      0.000899     -0.000916
      9.09939     11.91826     13.94068        -0.001212     -0.013131     -0.018243
     11.50238      4.35808      5.12924        -0.035597     -0.004097     -0.016185
      2.88669      1.02346      2.33859        -0.024934      0.025685     -0.000666
     11.68167      4.35754     10.01579        -0.048407     -0.000844     -0.021578
      3.06673      1.02269      7.22450        -0.009887      0.033689     -0.012344
     11.86286      4.35960     14.90131        -0.019561     -0.030474      0.014188
      3.24772      1.02395     12.11217        -0.014830      0.024237     -0.023977
     11.50196      9.73255      5.12777        -0.009446     -0.006563     -0.018345
      2.89343      6.39974      2.33922        -0.027112      0.021236     -0.014752
     11.68258      9.73290     10.01460        -0.026200     -0.017022     -0.014256
      3.07188      6.39908      7.22625        -0.006152      0.018098     -0.008040
     11.86104      9.73372     14.90142        -0.007604     -0.019225     -0.007692
      3.25343      6.40027     12.11196        -0.014714      0.003458     -0.018143
     11.49619     15.10893      5.12832        -0.014454     -0.018117     -0.027501
      2.89260     11.77547      2.34030        -0.046624     -0.006581     -0.018723
     11.67582     15.10947     10.01435        -0.023898     -0.021653     -0.008072
      3.07363     11.77326      7.22605        -0.016693      0.030544      0.011289
     11.85588     15.11030     14.90009        -0.010881     -0.034724     -0.011606
      3.25382     11.77475     12.11327        -0.034745      0.005985     -0.013848
      5.82313      4.35811      4.89877        -0.034639     -0.006885     -0.013401
      8.56575      1.02343      2.56909        -0.018341      0.026514     -0.001979
      6.00238      4.35755      9.78531        -0.046577     -0.000617     -0.019448
      8.74596      1.02266      7.45494        -0.008119      0.036992     -0.013560
      6.18363      4.35956     14.67086        -0.019973     -0.029456      0.013820
      8.92694      1.02400     12.34266        -0.014182      0.022614     -0.027286
      5.82269      9.73244      4.89735        -0.008852     -0.001960     -0.020290
      8.57263      6.39979      2.56965        -0.028446      0.019356     -0.012632
      6.00335      9.73289      9.78414        -0.026786     -0.015972     -0.013387
      8.75115      6.39910      7.45674        -0.006137      0.016097     -0.011413
      6.18181      9.73373     14.67099        -0.008647     -0.020848     -0.007955
      8.93267      6.40025     12.34241        -0.013680      0.006062     -0.018398
      5.81699     15.10891      4.89789        -0.016938     -0.018018     -0.028691
      8.57188     11.77539      2.57079        -0.046239     -0.005910     -0.020713
      5.99659     15.10949      9.78387        -0.024955     -0.022959     -0.005577
      8.75294     11.77339      7.45649        -0.019459      0.024509      0.010830
      6.17672     15.11027     14.66970        -0.011971     -0.034450     -0.009258
      8.93309     11.77481     12.34374        -0.036004      0.004708     -0.015457
 -----------------------------------------------------------------------------------
    total drift:                               -0.150131      0.001982     -4.574588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.13356600 eV

  energy  without entropy=    -2068.13356600  energy(sigma->0) =    -2068.13356600

 d Force = 0.2238609E-02[ 0.121E-02, 0.327E-02]  d Energy = 0.3033029E-02-0.794E-03
 d Force =-0.3501102E+01[-0.350E+01,-0.350E+01]  d Ewald  =-0.2731126E+01-0.770E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8803: real time      2.8817


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.1121
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23622.47 KBytes
  max/ min on nodes  :       5905.73       5905.45

    ORTHCH:  cpu time      0.8961: real time      0.8969
     LOOP+:  cpu time     76.8796: real time     77.0658


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1096: real time      1.1100
    SETDIJ:  cpu time      1.7564: real time      1.7570
     EDDAV:  cpu time     12.7425: real time     12.7535
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.3771: real time      0.3775
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.9915: real time     16.0039

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1257018E-01  (-0.4645740E+00)
 number of electron    1296.0000071 magnetization     144.0000021
 augmentation part      230.4051963 magnetization     100.9652062

 Broyden mixing:
  rms(total) = 0.85440E-01    rms(broyden)= 0.85236E-01
  rms(prec ) = 0.87076E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29124.60833853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89885731
  PAW double counting   =    189887.75475360  -190762.45267025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.84069844
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12100560 eV

  energy without entropy =    -2068.12100560  energy(sigma->0) =    -2068.12100560


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1377
    SETDIJ:  cpu time      1.8034: real time      1.8043
    EDDIAG:  cpu time      2.4971: real time      2.4985
  RMM-DIIS:  cpu time      8.4500: real time      8.4562
    ORTHCH:  cpu time      0.7482: real time      0.7492
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.3647: real time      0.3651
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9882: real time     15.0132

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) :-0.1143983E-01  (-0.9056944E-02)
 number of electron    1296.0000071 magnetization     144.0000020
 augmentation part      230.4041471 magnetization     100.9586189

 Broyden mixing:
  rms(total) = 0.54149E-01    rms(broyden)= 0.54121E-01
  rms(prec ) = 0.55442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29124.98267745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.94016175
  PAW double counting   =    189823.14189580  -190697.88566353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.47325270
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13244542 eV

  energy without entropy =    -2068.13244542  energy(sigma->0) =    -2068.13244542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1412: real time      1.1567
    SETDIJ:  cpu time      1.7615: real time      1.7622
    EDDIAG:  cpu time      2.4115: real time      2.4127
  RMM-DIIS:  cpu time      8.7487: real time      8.7559
    ORTHCH:  cpu time      0.7524: real time      0.7524
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3575: real time      0.3581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1748: real time     15.2003

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.3290215E-02  (-0.1855248E-02)
 number of electron    1296.0000071 magnetization     144.0000020
 augmentation part      230.4011861 magnetization     100.9585676

 Broyden mixing:
  rms(total) = 0.41477E-01    rms(broyden)= 0.41454E-01
  rms(prec ) = 0.42689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5585
  0.7248  0.3922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29125.06589199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90855681
  PAW double counting   =    189807.01764534  -190681.77035730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.35277921
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13573564 eV

  energy without entropy =    -2068.13573564  energy(sigma->0) =    -2068.13573564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1236: real time      1.1389
    SETDIJ:  cpu time      1.7599: real time      1.7606
    EDDIAG:  cpu time      2.5072: real time      2.5088
  RMM-DIIS:  cpu time      8.8201: real time      8.8278
    ORTHCH:  cpu time      0.7812: real time      0.7821
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3608: real time      0.3608
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time     15.3554: real time     15.3818

 eigenvalue-minimisations  :  3806
 total energy-change (2. order) : 0.6668938E-04  (-0.3316767E-03)
 number of electron    1296.0000071 magnetization     144.0000020
 augmentation part      230.3998768 magnetization     100.9583409

 Broyden mixing:
  rms(total) = 0.26370E-01    rms(broyden)= 0.26345E-01
  rms(prec ) = 0.27184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  1.0346  0.6612  0.3228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29125.08217248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90175525
  PAW double counting   =    189801.76645467  -190676.52047093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.32832617
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13566895 eV

  energy without entropy =    -2068.13566895  energy(sigma->0) =    -2068.13566895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1271: real time      1.1410
    SETDIJ:  cpu time      1.7560: real time      1.7569
    EDDIAG:  cpu time      2.6798: real time      2.6815
  RMM-DIIS:  cpu time      8.0336: real time      8.0413
    ORTHCH:  cpu time      0.7921: real time      0.7925
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3570: real time      0.3570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7477: real time     14.7724

 eigenvalue-minimisations  :  3351
 total energy-change (2. order) : 0.1020232E-03  (-0.9683283E-04)
 number of electron    1296.0000071 magnetization     144.0000019
 augmentation part      230.3985944 magnetization     100.9582942

 Broyden mixing:
  rms(total) = 0.14691E-01    rms(broyden)= 0.14651E-01
  rms(prec ) = 0.15067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8841
  1.7226  0.8939  0.6069  0.3130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29125.05599259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89849513
  PAW double counting   =    189799.24055087  -190673.99157668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.35413437
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13556693 eV

  energy without entropy =    -2068.13556693  energy(sigma->0) =    -2068.13556693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1311: real time      1.1445
    SETDIJ:  cpu time      1.7620: real time      1.7628
    EDDIAG:  cpu time      2.4944: real time      2.4962
  RMM-DIIS:  cpu time      7.8219: real time      7.8289
    ORTHCH:  cpu time      0.7541: real time      0.7551
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.9640: real time     13.9880

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.1117267E-05  (-0.4803024E-04)
 number of electron    1296.0000071 magnetization     144.0000019
 augmentation part      230.3985944 magnetization     100.9582942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.22694240
  Ewald energy   TEWEN  =    -60064.40188626
  -Hartree energ DENC   =    -29124.96648430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.89150369
  PAW double counting   =    189800.43132495  -190675.16789320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.45110990
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13556804 eV

  energy without entropy =    -2068.13556804  energy(sigma->0) =    -2068.13556804


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7163       2 -54.7144       3 -54.7135       4 -54.7149       5 -54.7154
       6 -54.7151       7 -54.7154       8 -54.7152       9 -54.7182      10 -54.7156
      11 -54.7151      12 -54.7180      13 -54.7158      14 -54.7156      15 -54.7153
      16 -54.7161      17 -54.7150      18 -54.7143      19 -54.7166      20 -54.7141
      21 -54.7131      22 -54.7149      23 -54.7153      24 -54.7152      25 -54.7157
      26 -54.7150      27 -54.7180      28 -54.7158      29 -54.7149      30 -54.7184
      31 -54.7161      32 -54.7159      33 -54.7156      34 -54.7164      35 -54.7148
      36 -54.7143      37 -76.9874      38 -76.9693      39 -77.0029      40 -76.9622
      41 -77.2516      42 -77.2511      43 -76.8972      44 -76.8970      45 -76.9968
      46 -76.9723      47 -76.9908      48 -76.9650      49 -77.2491      50 -77.2467
      51 -76.8961      52 -76.8881      53 -76.9955      54 -76.9683      55 -77.0004
      56 -76.9623      57 -77.2444      58 -77.2475      59 -76.8919      60 -76.9011
      61 -76.9952      62 -76.9776      63 -76.9982      64 -76.9764      65 -77.2451
      66 -77.2447      67 -76.8900      68 -76.8988      69 -76.9982      70 -76.9756
      71 -76.9930      72 -76.9789      73 -77.2465      74 -77.2476      75 -76.8942
      76 -76.8909      77 -76.9948      78 -76.9765      79 -76.9960      80 -76.9764
      81 -77.2473      82 -77.2451      83 -76.8992      84 -76.8924      85 -77.0007
      86 -76.9664      87 -76.9985      88 -76.9687      89 -77.2486      90 -77.2510
      91 -76.8879      92 -76.8920      93 -77.0024      94 -76.9637      95 -76.9950
      96 -76.9687      97 -77.2504      98 -77.2450      99 -76.9008     100 -76.8975
     101 -76.9911     102 -76.9636     103 -76.9886     104 -76.9751     105 -77.2477
     106 -77.2529     107 -76.8974     108 -76.8946     109 -76.9878     110 -76.9700
     111 -77.0022     112 -76.9626     113 -77.2523     114 -77.2513     115 -76.8967
     116 -76.8969     117 -76.9964     118 -76.9723     119 -76.9902     120 -76.9650
     121 -77.2489     122 -77.2467     123 -76.8958     124 -76.8875     125 -76.9959
     126 -76.9688     127 -77.0002     128 -76.9638     129 -77.2449     130 -77.2474
     131 -76.8906     132 -76.9006     133 -76.9954     134 -76.9788     135 -76.9985
     136 -76.9761     137 -77.2453     138 -77.2454     139 -76.8895     140 -76.8989
     141 -76.9975     142 -76.9757     143 -76.9925     144 -76.9794     145 -77.2461
     146 -77.2470     147 -76.8936     148 -76.8900     149 -76.9952     150 -76.9770
     151 -76.9965     152 -76.9769     153 -77.2463     154 -77.2451     155 -76.8980
     156 -76.8921     157 -77.0014     158 -76.9667     159 -76.9986     160 -76.9685
     161 -77.2482     162 -77.2509     163 -76.8878     164 -76.8930     165 -77.0027
     166 -76.9637     167 -76.9956     168 -76.9694     169 -77.2504     170 -77.2454
     171 -76.9008     172 -76.8975     173 -76.9913     174 -76.9640     175 -76.9878
     176 -76.9750     177 -77.2478     178 -77.2522     179 -76.8971     180 -76.8942
     181 -89.9463     182 -89.9407     183 -89.9459     184 -89.9414     185 -89.9418
     186 -89.9329     187 -89.9433     188 -89.9450     189 -89.9472     190 -89.9471
     191 -89.9478     192 -89.9434     193 -89.9331     194 -89.9462     195 -89.9397
     196 -89.9417     197 -89.9416     198 -89.9479     199 -89.9465     200 -89.9404
     201 -89.9453     202 -89.9413     203 -89.9409     204 -89.9328     205 -89.9431
     206 -89.9458     207 -89.9465     208 -89.9468     209 -89.9479     210 -89.9442
     211 -89.9333     212 -89.9471     213 -89.9397     214 -89.9411     215 -89.9421
     216 -89.9479



 E-fermi :   1.2009     XC(G=0): -10.3028     alpha+bet : -9.3190

 Fermi energy:         1.2009243952

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7049      1.00000
      2     -19.5537      1.00000
      3     -19.5482      1.00000
      4     -19.5352      1.00000
      5     -19.5318      1.00000
      6     -19.4589      1.00000
      7     -19.4589      1.00000
      8     -19.4124      1.00000
      9     -19.4056      1.00000
     10     -19.4042      1.00000
     11     -19.4041      1.00000
     12     -19.4038      1.00000
     13     -19.4016      1.00000
     14     -19.3859      1.00000
     15     -19.3858      1.00000
     16     -19.3795      1.00000
     17     -19.3794      1.00000
     18     -19.3406      1.00000
     19     -19.3402      1.00000
     20     -19.3192      1.00000
     21     -19.3187      1.00000
     22     -19.3120      1.00000
     23     -19.3116      1.00000
     24     -19.2798      1.00000
     25     -19.2793      1.00000
     26     -19.2742      1.00000
     27     -19.2738      1.00000
     28     -19.2602      1.00000
     29     -19.2579      1.00000
     30     -19.2569      1.00000
     31     -19.2504      1.00000
     32     -19.2435      1.00000
     33     -19.2367      1.00000
     34     -19.2356      1.00000
     35     -19.2331      1.00000
     36     -19.1900      1.00000
     37     -18.3647      1.00000
     38     -18.3632      1.00000
     39     -18.3616      1.00000
     40     -18.3609      1.00000
     41     -18.3602      1.00000
     42     -18.3597      1.00000
     43     -18.3000      1.00000
     44     -18.2908      1.00000
     45     -18.2907      1.00000
     46     -18.2895      1.00000
     47     -18.2892      1.00000
     48     -18.2864      1.00000
     49     -18.2863      1.00000
     50     -18.2851      1.00000
     51     -18.2846      1.00000
     52     -18.2672      1.00000
     53     -18.2670      1.00000
     54     -18.2643      1.00000
     55     -18.2639      1.00000
     56     -18.2524      1.00000
     57     -18.2517      1.00000
     58     -18.2261      1.00000
     59     -18.2258      1.00000
     60     -18.2154      1.00000
     61     -18.2142      1.00000
     62     -18.2126      1.00000
     63     -18.2122      1.00000
     64     -18.1774      1.00000
     65     -18.1768      1.00000
     66     -18.1547      1.00000
     67     -18.1546      1.00000
     68     -18.1173      1.00000
     69     -18.1117      1.00000
     70     -18.0882      1.00000
     71     -18.0851      1.00000
     72     -18.0814      1.00000
     73     -18.0812      1.00000
     74     -18.0616      1.00000
     75     -18.0612      1.00000
     76     -18.0594      1.00000
     77     -18.0591      1.00000
     78     -18.0452      1.00000
     79     -18.0302      1.00000
     80     -18.0240      1.00000
     81     -18.0216      1.00000
     82     -18.0161      1.00000
     83     -18.0144      1.00000
     84     -18.0141      1.00000
     85     -18.0140      1.00000
     86     -18.0083      1.00000
     87     -18.0063      1.00000
     88     -18.0059      1.00000
     89     -18.0031      1.00000
     90     -17.9979      1.00000
     91     -17.9977      1.00000
     92     -17.9945      1.00000
     93     -17.9939      1.00000
     94     -17.9923      1.00000
     95     -17.9918      1.00000
     96     -17.9869      1.00000
     97     -17.9863      1.00000
     98     -17.9839      1.00000
     99     -17.9831      1.00000
    100     -17.9819      1.00000
    101     -17.9808      1.00000
    102     -17.9797      1.00000
    103     -17.9747      1.00000
    104     -17.9745      1.00000
    105     -17.9705      1.00000
    106     -17.9704      1.00000
    107     -17.9701      1.00000
    108     -17.9681      1.00000
    109     -17.9680      1.00000
    110     -17.9680      1.00000
    111     -17.9657      1.00000
    112     -17.9655      1.00000
    113     -17.9538      1.00000
    114     -17.9534      1.00000
    115     -17.9495      1.00000
    116     -17.9466      1.00000
    117     -17.9453      1.00000
    118     -17.9445      1.00000
    119     -17.9302      1.00000
    120     -17.9299      1.00000
    121     -17.9260      1.00000
    122     -17.9258      1.00000
    123     -17.9256      1.00000
    124     -17.9236      1.00000
    125     -17.9201      1.00000
    126     -17.9199      1.00000
    127     -17.9194      1.00000
    128     -17.9173      1.00000
    129     -17.9157      1.00000
    130     -17.9155      1.00000
    131     -17.9151      1.00000
    132     -17.9138      1.00000
    133     -17.9118      1.00000
    134     -17.9036      1.00000
    135     -17.8995      1.00000
    136     -17.8967      1.00000
    137     -17.8965      1.00000
    138     -17.8937      1.00000
    139     -17.8936      1.00000
    140     -17.8885      1.00000
    141     -17.8884      1.00000
    142     -17.8834      1.00000
    143     -17.8821      1.00000
    144     -17.8487      1.00000
    145      -6.8977      1.00000
    146      -6.8946      1.00000
    147      -6.8413      1.00000
    148      -6.8386      1.00000
    149      -6.8354      1.00000
    150      -6.8342      1.00000
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    152      -6.7786      1.00000
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    155      -6.7728      1.00000
    156      -6.7431      1.00000
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    159      -6.7267      1.00000
    160      -6.7248      1.00000
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    173      -6.6630      1.00000
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    177      -6.5791      1.00000
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    180      -6.5735      1.00000
    181      -5.7004      1.00000
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    190      -5.5678      1.00000
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    193      -5.4857      1.00000
    194      -5.4855      1.00000
    195      -5.4828      1.00000
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    197      -5.4805      1.00000
    198      -5.4773      1.00000
    199      -5.4761      1.00000
    200      -5.4725      1.00000
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    203      -5.4419      1.00000
    204      -5.4416      1.00000
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    206      -5.4348      1.00000
    207      -5.4346      1.00000
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    209      -5.4333      1.00000
    210      -5.4328      1.00000
    211      -5.4321      1.00000
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    215      -5.4143      1.00000
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    218      -5.4126      1.00000
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    220      -5.3813      1.00000
    221      -5.3725      1.00000
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    224      -5.3696      1.00000
    225      -5.3440      1.00000
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    227      -5.3181      1.00000
    228      -5.3164      1.00000
    229      -5.3141      1.00000
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    232      -5.2985      1.00000
    233      -5.2036      1.00000
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    235      -5.1961      1.00000
    236      -5.1909      1.00000
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    240      -5.1802      1.00000
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    250      -5.0865      1.00000
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    253      -5.0693      1.00000
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    256      -5.0324      1.00000
    257      -5.0256      1.00000
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    260      -5.0019      1.00000
    261      -4.9833      1.00000
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    263      -4.9764      1.00000
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    896      12.2738      0.00000
 Fermi energy:         1.2009243952

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4685      1.00000
      2     -19.3133      1.00000
      3     -19.3073      1.00000
      4     -19.2965      1.00000
      5     -19.2933      1.00000
      6     -19.2163      1.00000
      7     -19.2163      1.00000
      8     -19.1691      1.00000
      9     -19.1637      1.00000
     10     -19.1633      1.00000
     11     -19.1627      1.00000
     12     -19.1604      1.00000
     13     -19.1579      1.00000
     14     -19.1370      1.00000
     15     -19.1369      1.00000
     16     -19.1299      1.00000
     17     -19.1298      1.00000
     18     -19.0986      1.00000
     19     -19.0981      1.00000
     20     -19.0729      1.00000
     21     -19.0723      1.00000
     22     -19.0648      1.00000
     23     -19.0644      1.00000
     24     -19.0311      1.00000
     25     -19.0306      1.00000
     26     -19.0246      1.00000
     27     -19.0242      1.00000
     28     -19.0107      1.00000
     29     -19.0081      1.00000
     30     -18.9961      1.00000
     31     -18.9888      1.00000
     32     -18.9874      1.00000
     33     -18.9811      1.00000
     34     -18.9789      1.00000
     35     -18.9763      1.00000
     36     -18.9349      1.00000
     37     -18.1901      1.00000
     38     -18.1885      1.00000
     39     -18.1584      1.00000
     40     -18.1578      1.00000
     41     -18.1568      1.00000
     42     -18.1562      1.00000
     43     -18.0757      1.00000
     44     -18.0753      1.00000
     45     -18.0736      1.00000
     46     -18.0734      1.00000
     47     -18.0729      1.00000
     48     -18.0630      1.00000
     49     -18.0627      1.00000
     50     -18.0609      1.00000
     51     -18.0608      1.00000
     52     -18.0507      1.00000
     53     -18.0505      1.00000
     54     -18.0485      1.00000
     55     -18.0482      1.00000
     56     -18.0044      1.00000
     57     -18.0030      1.00000
     58     -17.9790      1.00000
     59     -17.9777      1.00000
     60     -17.9775      1.00000
     61     -17.9762      1.00000
     62     -17.9655      1.00000
     63     -17.9651      1.00000
     64     -17.9288      1.00000
     65     -17.9288      1.00000
     66     -17.9097      1.00000
     67     -17.9092      1.00000
     68     -17.8771      1.00000
     69     -17.8749      1.00000
     70     -17.8707      1.00000
     71     -17.8686      1.00000
     72     -17.8458      1.00000
     73     -17.8176      1.00000
     74     -17.8172      1.00000
     75     -17.7624      1.00000
     76     -17.7621      1.00000
     77     -17.7608      1.00000
     78     -17.7607      1.00000
     79     -17.7515      1.00000
     80     -17.7454      1.00000
     81     -17.7444      1.00000
     82     -17.7437      1.00000
     83     -17.7418      1.00000
     84     -17.7363      1.00000
     85     -17.7360      1.00000
     86     -17.7226      1.00000
     87     -17.7224      1.00000
     88     -17.7193      1.00000
     89     -17.7183      1.00000
     90     -17.7182      1.00000
     91     -17.7172      1.00000
     92     -17.6980      1.00000
     93     -17.6975      1.00000
     94     -17.6973      1.00000
     95     -17.6970      1.00000
     96     -17.6767      1.00000
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    689       3.4801      0.00000
    690       3.4826      0.00000
    691       3.4827      0.00000
    692       3.4872      0.00000
    693       3.4872      0.00000
    694       3.5349      0.00000
    695       3.5381      0.00000
    696       3.5416      0.00000
    697       3.5684      0.00000
    698       3.5685      0.00000
    699       3.5698      0.00000
    700       3.5699      0.00000
    701       3.5742      0.00000
    702       3.5743      0.00000
    703       3.5954      0.00000
    704       3.5955      0.00000
    705       3.5967      0.00000
    706       3.5982      0.00000
    707       3.6008      0.00000
    708       3.6011      0.00000
    709       3.6211      0.00000
    710       3.6211      0.00000
    711       3.6224      0.00000
    712       3.6225      0.00000
    713       3.6342      0.00000
    714       3.6350      0.00000
    715       3.6967      0.00000
    716       3.6969      0.00000
    717       3.6976      0.00000
    718       3.6985      0.00000
    719       3.7127      0.00000
    720       3.7128      0.00000
    721       3.7158      0.00000
    722       3.7159      0.00000
    723       3.7170      0.00000
    724       3.7174      0.00000
    725       3.7579      0.00000
    726       3.7580      0.00000
    727       3.7697      0.00000
    728       3.7708      0.00000
    729       3.7712      0.00000
    730       3.7713      0.00000
    731       3.7729      0.00000
    732       3.7731      0.00000
    733       3.7779      0.00000
    734       3.7782      0.00000
    735       3.7851      0.00000
    736       3.7852      0.00000
    737       3.7883      0.00000
    738       3.7885      0.00000
    739       3.8238      0.00000
    740       3.8240      0.00000
    741       3.8289      0.00000
    742       3.8292      0.00000
    743       3.8298      0.00000
    744       3.8306      0.00000
    745       3.8376      0.00000
    746       3.8377      0.00000
    747       3.8402      0.00000
    748       3.8410      0.00000
    749       3.8739      0.00000
    750       3.8743      0.00000
    751       3.9239      0.00000
    752       3.9244      0.00000
    753       3.9247      0.00000
    754       3.9258      0.00000
    755       3.9268      0.00000
    756       3.9870      0.00000
    757       6.9931      0.00000
    758       8.0506      0.00000
    759       8.0512      0.00000
    760       8.1400      0.00000
    761       8.1417      0.00000
    762       8.7563      0.00000
    763       8.7564      0.00000
    764       8.9455      0.00000
    765       8.9494      0.00000
    766       8.9496      0.00000
    767       8.9499      0.00000
    768       9.2167      0.00000
    769       9.2167      0.00000
    770       9.3907      0.00000
    771       9.3908      0.00000
    772       9.3934      0.00000
    773       9.3936      0.00000
    774       9.5416      0.00000
    775       9.5418      0.00000
    776       9.7402      0.00000
    777       9.7405      0.00000
    778       9.7434      0.00000
    779       9.7435      0.00000
    780       9.9559      0.00000
    781       9.9559      0.00000
    782       9.9580      0.00000
    783       9.9584      0.00000
    784      10.0569      0.00000
    785      10.0636      0.00000
    786      10.0946      0.00000
    787      10.0965      0.00000
    788      10.2631      0.00000
    789      10.2641      0.00000
    790      10.2652      0.00000
    791      10.2696      0.00000
    792      10.5716      0.00000
    793      10.5727      0.00000
    794      10.5768      0.00000
    795      10.5785      0.00000
    796      10.9368      0.00000
    797      10.9372      0.00000
    798      10.9394      0.00000
    799      10.9396      0.00000
    800      10.9492      0.00000
    801      11.0260      0.00000
    802      11.0261      0.00000
    803      11.0455      0.00000
    804      11.0471      0.00000
    805      11.0485      0.00000
    806      11.0528      0.00000
    807      11.0728      0.00000
    808      11.0728      0.00000
    809      11.0807      0.00000
    810      11.0808      0.00000
    811      11.0986      0.00000
    812      11.0987      0.00000
    813      11.1079      0.00000
    814      11.1081      0.00000
    815      11.1244      0.00000
    816      11.1294      0.00000
    817      11.1579      0.00000
    818      11.1603      0.00000
    819      11.2712      0.00000
    820      11.2739      0.00000
    821      11.2775      0.00000
    822      11.2807      0.00000
    823      11.3287      0.00000
    824      11.3446      0.00000
    825      11.3449      0.00000
    826      11.3768      0.00000
    827      11.3771      0.00000
    828      11.3799      0.00000
    829      11.3801      0.00000
    830      11.3945      0.00000
    831      11.3947      0.00000
    832      11.4336      0.00000
    833      11.4343      0.00000
    834      11.4364      0.00000
    835      11.4369      0.00000
    836      11.5632      0.00000
    837      11.5634      0.00000
    838      11.6031      0.00000
    839      11.6060      0.00000
    840      11.6379      0.00000
    841      11.6382      0.00000
    842      11.6409      0.00000
    843      11.6412      0.00000
    844      11.6721      0.00000
    845      11.6722      0.00000
    846      11.6756      0.00000
    847      11.6773      0.00000
    848      11.6830      0.00000
    849      11.6867      0.00000
    850      11.7433      0.00000
    851      11.7434      0.00000
    852      11.7621      0.00000
    853      11.7626      0.00000
    854      11.7865      0.00000
    855      11.8004      0.00000
    856      11.8011      0.00000
    857      11.8041      0.00000
    858      11.8043      0.00000
    859      11.8157      0.00000
    860      11.8164      0.00000
    861      11.8493      0.00000
    862      11.8496      0.00000
    863      11.8525      0.00000
    864      11.8526      0.00000
    865      11.8742      0.00000
    866      11.8761      0.00000
    867      11.9088      0.00000
    868      11.9092      0.00000
    869      11.9097      0.00000
    870      11.9113      0.00000
    871      11.9777      0.00000
    872      12.0006      0.00000
    873      12.0022      0.00000
    874      12.0596      0.00000
    875      12.0629      0.00000
    876      12.1896      0.00000
    877      12.1996      0.00000
    878      12.2004      0.00000
    879      12.2207      0.00000
    880      12.2211      0.00000
    881      12.2233      0.00000
    882      12.2234      0.00000
    883      12.2248      0.00000
    884      12.2286      0.00000
    885      12.2788      0.00000
    886      12.2789      0.00000
    887      12.4340      0.00000
    888      12.5087      0.00000
    889      12.5089      0.00000
    890      12.5179      0.00000
    891      12.5328      0.00000
    892      12.5483      0.00000
    893      12.5539      0.00000
    894      12.5567      0.00000
    895      12.5958      0.00000
    896      12.6008      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.684  -0.063  -0.101  -0.048  -0.149 -11.075  -0.061  -0.097
 -0.063 -10.960   0.034  -0.123  -0.025  -0.061 -11.341   0.033
 -0.101   0.034 -10.502   0.040   0.139  -0.097   0.033 -10.898
 -0.048  -0.123   0.040 -10.711   0.050  -0.047  -0.119   0.039
 -0.149  -0.025   0.139   0.050 -10.652  -0.144  -0.024   0.135
-11.075  -0.061  -0.097  -0.047  -0.144 -11.428  -0.059  -0.094
 -0.061 -11.341   0.033  -0.119  -0.024  -0.059 -11.685   0.032
 -0.097   0.033 -10.898   0.039   0.135  -0.094   0.032 -11.257
 -0.047  -0.119   0.039 -11.100   0.049  -0.045  -0.116   0.037
 -0.144  -0.024   0.135   0.049 -11.044  -0.139  -0.024   0.130
 -0.001  -0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.007   0.015   0.010  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.048
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.047   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.694   0.028   0.222   0.104   0.094  -8.191   0.027   0.215
  0.028  -7.546  -0.031   0.005   0.025   0.027  -8.047  -0.030
  0.222  -0.031  -7.885  -0.006  -0.235   0.215  -0.030  -8.376
  0.104   0.005  -0.006  -7.590  -0.123   0.101   0.005  -0.006
  0.094   0.025  -0.235  -0.123  -7.704   0.091   0.025  -0.227
 -8.191   0.027   0.215   0.101   0.091  -8.645   0.027   0.207
  0.027  -8.047  -0.030   0.005   0.025   0.027  -8.506  -0.029
  0.215  -0.030  -8.376  -0.006  -0.227   0.207  -0.029  -8.825
  0.101   0.005  -0.006  -8.090  -0.119   0.098   0.005  -0.006
  0.091   0.025  -0.227  -0.119  -8.200   0.088   0.024  -0.220
  0.057  -0.015   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.111  -0.030   0.008   0.047  -0.121   0.111  -0.030   0.009
 -0.008   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.032  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.013  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.041  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.973  -0.251   2.050  -1.587   1.806  -9.318   0.304  -1.303   1.893  -1.195  -0.686   0.114  -0.697  -0.186  -0.980   0.107
 -0.251  10.803   0.365   0.021  -1.913   0.303  -8.496  -0.419   0.053   1.994   0.183  -0.036   0.777  -0.289  -0.036  -0.114
  2.050   0.365   9.136  -2.087  -2.459  -1.301  -0.419  -8.195   1.781   1.630   0.101  -0.066   0.006  -1.292  -0.122   0.012
 -1.587   0.021  -2.087  10.081   0.552   1.895   0.050   1.778  -7.980  -0.830  -0.498   0.046   0.030   0.516   0.740  -0.006
  1.806  -1.913  -2.459   0.552   9.929  -1.196   1.992   1.635  -0.827  -8.388   0.702  -0.075  -1.044   0.225   0.250   0.165
 -9.318   0.303  -1.301   1.895  -1.196   8.929  -0.366   0.636  -2.202   0.684   0.735  -0.141   0.711   0.170   1.082  -0.105
  0.304  -8.496  -0.419   0.050   1.992  -0.366   7.508   0.483  -0.130  -2.090  -0.189   0.042  -0.812   0.310   0.049   0.128
 -1.303  -0.419  -8.195   1.778   1.635   0.636   0.483   8.438  -1.559  -0.884  -0.116   0.064   0.024   1.414   0.030  -0.013
  1.893   0.053   1.781  -7.980  -0.827  -2.202  -0.130  -1.559   7.173   1.114   0.542  -0.073  -0.017  -0.547  -0.800   0.002
 -1.195   1.994   1.630  -0.830  -8.388   0.684  -2.090  -0.884   1.114   8.086  -0.802   0.112   1.110  -0.197  -0.340  -0.184
 -0.686   0.183   0.101  -0.498   0.702   0.735  -0.189  -0.116   0.542  -0.802   3.293  -0.615   0.079   0.040  -0.070  -0.017
  0.114  -0.036  -0.066   0.046  -0.075  -0.141   0.042   0.064  -0.073   0.112  -0.615   0.143  -0.018  -0.004   0.012   0.004
 -0.697   0.777   0.006   0.030  -1.044   0.711  -0.812   0.024  -0.017   1.110   0.079  -0.018   0.623  -0.023   0.074  -0.103
 -0.186  -0.289  -1.292   0.516   0.225   0.170   0.310   1.414  -0.547  -0.197   0.040  -0.004  -0.023   0.509   0.065   0.004
 -0.980  -0.036  -0.122   0.740   0.250   1.082   0.049   0.030  -0.800  -0.340  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.107  -0.114   0.012  -0.006   0.165  -0.105   0.128  -0.013   0.002  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.208  -0.055  -0.017  -0.008  -0.048  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.086  -0.010  -0.001
  0.162  -0.005  -0.020  -0.118  -0.046  -0.190   0.001   0.024   0.137   0.067   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.694  -0.008   2.706  -0.265   2.481  -5.105   0.033  -2.085   0.298  -1.973   0.012  -0.037  -0.317  -0.185  -0.196   0.035
 -0.008   9.210   0.088   0.172  -0.874   0.030  -6.236  -0.092  -0.121   0.753  -0.003   0.003   0.274  -0.105  -0.060  -0.014
  2.706   0.088   5.179  -1.958  -3.032  -2.091  -0.099  -3.168   1.616   2.328  -0.076  -0.024   0.028  -0.335  -0.215   0.006
 -0.265   0.172  -1.958   8.203  -0.099   0.302  -0.123   1.609  -5.444  -0.013  -0.083  -0.041   0.013   0.275   0.207  -0.006
  2.481  -0.874  -3.032  -0.099   6.959  -1.979   0.748   2.332  -0.007  -4.511   0.053   0.067  -0.342   0.181  -0.040   0.023
 -5.105   0.030  -2.091   0.302  -1.979   3.253  -0.038   1.640  -0.257   1.562  -0.024   0.030   0.227   0.139   0.120  -0.025
  0.033  -6.236  -0.099  -0.123   0.748  -0.038   4.118   0.081   0.085  -0.609   0.006  -0.002  -0.193   0.073   0.041   0.011
 -2.085  -0.092  -3.168   1.609   2.332   1.640   0.081   1.740  -1.292  -1.831   0.058   0.015  -0.028   0.217   0.183  -0.004
  0.298  -0.121   1.616  -5.444  -0.007  -0.257   0.085  -1.292   3.523   0.024   0.044   0.029  -0.013  -0.198  -0.140   0.005
 -1.973   0.753   2.328  -0.013  -4.511   1.562  -0.609  -1.831   0.024   2.786  -0.012  -0.050   0.235  -0.140   0.047  -0.017
  0.012  -0.003  -0.076  -0.083   0.053  -0.024   0.006   0.058   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.003  -0.024  -0.041   0.067   0.030  -0.002   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.274   0.028   0.013  -0.342   0.227  -0.193  -0.028  -0.013   0.235  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.105  -0.335   0.275   0.181   0.139   0.073   0.217  -0.198  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.060  -0.215   0.207  -0.040   0.120   0.041   0.183  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.014   0.006  -0.006   0.023  -0.025   0.011  -0.004   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006   0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.001  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.792   6.017   7.312
    2        0.503   0.793   6.017   7.313
    3        0.503   0.794   6.019   7.316
    4        0.503   0.793   6.018   7.313
    5        0.502   0.792   6.017   7.311
    6        0.503   0.793   6.017   7.312
    7        0.503   0.794   6.019   7.315
    8        0.503   0.794   6.019   7.316
    9        0.503   0.793   6.018   7.314
   10        0.503   0.794   6.019   7.316
   11        0.503   0.794   6.019   7.317
   12        0.503   0.793   6.018   7.314
   13        0.503   0.793   6.018   7.313
   14        0.502   0.792   6.017   7.311
   15        0.503   0.793   6.017   7.312
   16        0.502   0.792   6.017   7.312
   17        0.503   0.793   6.017   7.313
   18        0.503   0.794   6.019   7.317
   19        0.502   0.792   6.017   7.312
   20        0.503   0.793   6.017   7.313
   21        0.503   0.794   6.019   7.316
   22        0.503   0.793   6.018   7.313
   23        0.502   0.792   6.017   7.311
   24        0.503   0.792   6.017   7.312
   25        0.503   0.794   6.019   7.315
   26        0.503   0.794   6.019   7.316
   27        0.503   0.793   6.018   7.314
   28        0.503   0.794   6.019   7.316
   29        0.503   0.794   6.020   7.317
   30        0.503   0.793   6.018   7.313
   31        0.503   0.793   6.017   7.313
   32        0.502   0.792   6.017   7.311
   33        0.503   0.793   6.017   7.312
   34        0.502   0.792   6.017   7.311
   35        0.503   0.793   6.017   7.313
   36        0.503   0.794   6.019   7.317
   37        1.599   3.542   0.000   5.141
   38        1.600   3.540   0.000   5.140
   39        1.599   3.543   0.000   5.143
   40        1.600   3.540   0.000   5.139
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.560   0.000   5.158
   44        1.598   3.562   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.539   0.000   5.139
   47        1.599   3.542   0.000   5.141
   48        1.600   3.539   0.000   5.139
   49        1.598   3.563   0.000   5.160
   50        1.598   3.561   0.000   5.159
   51        1.598   3.561   0.000   5.158
   52        1.598   3.561   0.000   5.159
   53        1.599   3.543   0.000   5.142
   54        1.600   3.541   0.000   5.140
   55        1.599   3.544   0.000   5.143
   56        1.600   3.540   0.000   5.140
   57        1.598   3.562   0.000   5.159
   58        1.598   3.561   0.000   5.159
   59        1.598   3.561   0.000   5.159
   60        1.598   3.563   0.000   5.161
   61        1.599   3.543   0.000   5.142
   62        1.600   3.540   0.000   5.140
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.141
   65        1.598   3.561   0.000   5.159
   66        1.598   3.561   0.000   5.159
   67        1.598   3.561   0.000   5.159
   68        1.598   3.562   0.000   5.160
   69        1.599   3.543   0.000   5.142
   70        1.600   3.539   0.000   5.139
   71        1.599   3.542   0.000   5.142
   72        1.600   3.540   0.000   5.140
   73        1.598   3.562   0.000   5.159
   74        1.598   3.563   0.000   5.160
   75        1.598   3.562   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.541   0.000   5.140
   79        1.599   3.543   0.000   5.142
   80        1.600   3.539   0.000   5.139
   81        1.598   3.563   0.000   5.160
   82        1.598   3.561   0.000   5.159
   83        1.598   3.562   0.000   5.160
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.539   0.000   5.139
   87        1.599   3.544   0.000   5.143
   88        1.600   3.541   0.000   5.140
   89        1.598   3.561   0.000   5.159
   90        1.598   3.563   0.000   5.161
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.543   0.000   5.143
   94        1.600   3.541   0.000   5.140
   95        1.599   3.543   0.000   5.142
   96        1.600   3.540   0.000   5.140
   97        1.598   3.562   0.000   5.159
   98        1.598   3.562   0.000   5.159
   99        1.598   3.563   0.000   5.161
  100        1.598   3.560   0.000   5.158
  101        1.599   3.542   0.000   5.141
  102        1.600   3.540   0.000   5.139
  103        1.599   3.542   0.000   5.141
  104        1.600   3.539   0.000   5.139
  105        1.598   3.562   0.000   5.159
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.560   0.000   5.158
  109        1.599   3.542   0.000   5.141
  110        1.600   3.540   0.000   5.140
  111        1.599   3.543   0.000   5.142
  112        1.600   3.540   0.000   5.139
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.560   0.000   5.158
  116        1.598   3.562   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.539   0.000   5.139
  119        1.599   3.542   0.000   5.141
  120        1.600   3.539   0.000   5.139
  121        1.598   3.563   0.000   5.160
  122        1.598   3.561   0.000   5.159
  123        1.598   3.561   0.000   5.158
  124        1.598   3.561   0.000   5.159
  125        1.599   3.543   0.000   5.142
  126        1.600   3.541   0.000   5.140
  127        1.599   3.544   0.000   5.143
  128        1.600   3.540   0.000   5.140
  129        1.598   3.562   0.000   5.159
  130        1.598   3.561   0.000   5.159
  131        1.598   3.561   0.000   5.158
  132        1.598   3.563   0.000   5.161
  133        1.599   3.543   0.000   5.142
  134        1.600   3.540   0.000   5.140
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.141
  137        1.598   3.561   0.000   5.159
  138        1.598   3.561   0.000   5.159
  139        1.598   3.561   0.000   5.159
  140        1.598   3.562   0.000   5.160
  141        1.599   3.543   0.000   5.142
  142        1.600   3.539   0.000   5.139
  143        1.599   3.542   0.000   5.141
  144        1.600   3.540   0.000   5.140
  145        1.598   3.562   0.000   5.159
  146        1.598   3.563   0.000   5.160
  147        1.598   3.562   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.142
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.142
  152        1.600   3.539   0.000   5.139
  153        1.598   3.563   0.000   5.160
  154        1.598   3.561   0.000   5.159
  155        1.598   3.562   0.000   5.160
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.539   0.000   5.139
  159        1.599   3.544   0.000   5.143
  160        1.600   3.540   0.000   5.140
  161        1.598   3.561   0.000   5.159
  162        1.598   3.563   0.000   5.161
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.158
  165        1.599   3.543   0.000   5.143
  166        1.600   3.541   0.000   5.140
  167        1.599   3.543   0.000   5.142
  168        1.600   3.540   0.000   5.140
  169        1.598   3.562   0.000   5.159
  170        1.598   3.562   0.000   5.159
  171        1.598   3.563   0.000   5.161
  172        1.598   3.560   0.000   5.158
  173        1.599   3.542   0.000   5.141
  174        1.600   3.540   0.000   5.139
  175        1.599   3.542   0.000   5.141
  176        1.600   3.539   0.000   5.139
  177        1.598   3.562   0.000   5.159
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.159
  180        1.598   3.560   0.000   5.158
  181        0.658   1.018   0.000   1.676
  182        0.659   1.020   0.000   1.679
  183        0.658   1.018   0.000   1.677
  184        0.659   1.019   0.000   1.677
  185        0.659   1.019   0.000   1.678
  186        0.659   1.022   0.000   1.681
  187        0.659   1.020   0.000   1.678
  188        0.659   1.020   0.000   1.679
  189        0.659   1.019   0.000   1.678
  190        0.659   1.018   0.000   1.677
  191        0.659   1.018   0.000   1.677
  192        0.659   1.019   0.000   1.678
  193        0.659   1.022   0.000   1.681
  194        0.658   1.018   0.000   1.677
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.019   0.000   1.677
  198        0.658   1.017   0.000   1.676
  199        0.658   1.018   0.000   1.676
  200        0.659   1.020   0.000   1.679
  201        0.658   1.018   0.000   1.677
  202        0.659   1.019   0.000   1.677
  203        0.659   1.019   0.000   1.678
  204        0.659   1.022   0.000   1.681
  205        0.659   1.020   0.000   1.678
  206        0.659   1.020   0.000   1.679
  207        0.659   1.019   0.000   1.678
  208        0.659   1.018   0.000   1.677
  209        0.659   1.018   0.000   1.677
  210        0.659   1.019   0.000   1.678
  211        0.659   1.022   0.000   1.681
  212        0.658   1.018   0.000   1.676
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.678
  215        0.659   1.019   0.000   1.677
  216        0.658   1.017   0.000   1.675
--------------------------------------------------
tot        272.003 576.661 216.6481065.313



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.217   3.306
    2        0.021   0.069   3.217   3.307
    3        0.021   0.069   3.215   3.305
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.218   3.308
    6        0.021   0.069   3.218   3.308
    7        0.021   0.069   3.215   3.305
    8        0.021   0.069   3.215   3.305
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.215   3.304
   11        0.021   0.069   3.215   3.304
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.218   3.308
   15        0.021   0.069   3.218   3.308
   16        0.021   0.069   3.217   3.306
   17        0.021   0.069   3.217   3.307
   18        0.021   0.069   3.215   3.304
   19        0.021   0.069   3.217   3.306
   20        0.021   0.069   3.217   3.306
   21        0.021   0.069   3.215   3.304
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.218   3.308
   24        0.021   0.069   3.218   3.308
   25        0.021   0.069   3.215   3.305
   26        0.021   0.069   3.215   3.305
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.215   3.304
   29        0.021   0.069   3.215   3.304
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.217   3.306
   32        0.021   0.069   3.218   3.308
   33        0.021   0.069   3.219   3.308
   34        0.021   0.069   3.217   3.306
   35        0.021   0.069   3.217   3.307
   36        0.021   0.069   3.215   3.304
   37        0.006   0.137   0.000   0.143
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.044   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.117   0.000   0.123
   49        0.009   0.045   0.000   0.053
   50        0.009   0.045   0.000   0.053
   51        0.012   0.132   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.044   0.000   0.052
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.053
   66        0.009   0.045   0.000   0.053
   67        0.012   0.132   0.000   0.144
   68        0.012   0.132   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.132   0.000   0.144
   76        0.012   0.132   0.000   0.144
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.136   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.053
   83        0.012   0.132   0.000   0.144
   84        0.012   0.132   0.000   0.144
   85        0.006   0.136   0.000   0.142
   86        0.006   0.117   0.000   0.123
   87        0.006   0.137   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.053
   90        0.009   0.045   0.000   0.053
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.143
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.044   0.000   0.052
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.044   0.000   0.053
  107        0.012   0.131   0.000   0.143
  108        0.012   0.132   0.000   0.143
  109        0.006   0.137   0.000   0.143
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.044   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.117   0.000   0.123
  121        0.009   0.045   0.000   0.053
  122        0.009   0.045   0.000   0.053
  123        0.012   0.132   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.044   0.000   0.052
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.132   0.000   0.144
  148        0.012   0.132   0.000   0.144
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.136   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.053
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.144
  157        0.006   0.136   0.000   0.142
  158        0.006   0.117   0.000   0.123
  159        0.006   0.137   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.053
  162        0.009   0.045   0.000   0.053
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.143
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.044   0.000   0.052
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.044   0.000   0.053
  179        0.012   0.131   0.000   0.143
  180        0.012   0.132   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.296  18.834 115.791 136.921

    CHARGE:  cpu time      0.1280: real time      0.1280
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0372: real time      1.0377
    STRESS:  cpu time      7.3883: real time      7.3932
    FORCOR:  cpu time      1.1225: real time      1.1232
    FORHAR:  cpu time      0.0276: real time      0.0280
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.22694  3260.22694  3260.22694
  Ewald  -23375.14778-17292.38508-19397.76715    -0.52359     0.13558  1356.21738
  Hartree  8117.94247 10872.15380 10134.85135    -0.29290     0.07979   644.17396
  E(xc)   -6626.08711 -6634.07191 -6630.79504     0.00061     0.00089     2.67982
  Local   -3761.11319-12465.27378 -9672.76814     0.80984    -0.21711 -2039.34365
  n-local -2856.79015 -2776.24648 -2808.52742    -0.01245    -0.00001     1.52120
  augment  2455.52674  2406.33644  2426.04586    -0.00079    -0.00014    -4.13810
  Kinetic 22782.92126 22627.90650 22687.88387     0.00391     0.00102    38.14536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.52082    -1.35357    -0.84972    -0.01537     0.00003    -0.74404
  in kB      -1.50564    -0.80846    -0.50752    -0.00918     0.00002    -0.44440
  external pressure =       -0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.45
      direct lattice vectors                 reciprocal lattice vectors
    11.355113670  0.000022303  0.464647615     0.088200291 -0.000000132 -0.003280609
     0.000026206 16.139101311  0.000055693    -0.000000113  0.061961319 -0.000000217
     0.545264258  0.000052225 14.659615959    -0.002795575 -0.000000231  0.068318592

  length of vectors
    11.364616309 16.139101311 14.669753003     0.088261281  0.061961319  0.068375765


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E+02 0.181E+02 0.188E+02   0.302E+02 -.176E+02 -.183E+02   0.211E+01 -.558E+00 -.498E+00   -.127E-02 0.869E-02 -.513E-02
   -.330E+02 -.165E+02 0.189E+02   0.310E+02 0.160E+02 -.185E+02   0.210E+01 0.526E+00 -.445E+00   -.616E-02 -.157E-01 -.848E-04
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.172E+02 -.186E+02   0.212E+01 -.549E+00 -.499E+00   -.714E-03 0.650E-02 -.765E-03
   -.331E+02 -.159E+02 0.194E+02   0.312E+02 0.154E+02 -.191E+02   0.210E+01 0.529E+00 -.454E+00   -.387E-02 -.133E-01 0.766E-02
   -.319E+02 0.180E+02 0.192E+02   0.300E+02 -.175E+02 -.188E+02   0.210E+01 -.550E+00 -.502E+00   0.763E-03 0.637E-02 0.287E-02
   -.332E+02 -.160E+02 0.190E+02   0.313E+02 0.154E+02 -.186E+02   0.209E+01 0.515E+00 -.437E+00   -.839E-02 -.107E-01 0.476E-02
   -.322E+02 0.159E+02 0.198E+02   0.302E+02 -.153E+02 -.193E+02   0.211E+01 -.575E+00 -.508E+00   -.315E-02 0.501E-02 0.234E-02
   -.320E+02 -.159E+02 0.193E+02   0.301E+02 0.153E+02 -.188E+02   0.211E+01 0.566E+00 -.492E+00   -.760E-02 -.659E-02 -.312E-02
   -.323E+02 0.161E+02 0.198E+02   0.303E+02 -.155E+02 -.194E+02   0.211E+01 -.584E+00 -.504E+00   -.437E-02 0.107E-01 0.290E-03
   -.322E+02 -.160E+02 0.198E+02   0.302E+02 0.154E+02 -.193E+02   0.211E+01 0.575E+00 -.508E+00   -.376E-02 -.606E-02 0.207E-02
   -.321E+02 0.157E+02 0.193E+02   0.302E+02 -.152E+02 -.189E+02   0.211E+01 -.567E+00 -.493E+00   -.770E-02 0.614E-02 -.261E-02
   -.323E+02 -.161E+02 0.198E+02   0.303E+02 0.155E+02 -.193E+02   0.211E+01 0.582E+00 -.505E+00   -.413E-02 -.108E-01 0.953E-03
   -.330E+02 0.160E+02 0.194E+02   0.310E+02 -.155E+02 -.190E+02   0.209E+01 -.528E+00 -.454E+00   -.326E-02 0.131E-01 0.741E-02
   -.320E+02 -.180E+02 0.192E+02   0.300E+02 0.174E+02 -.188E+02   0.210E+01 0.552E+00 -.503E+00   0.130E-02 -.625E-02 0.238E-02
   -.331E+02 0.161E+02 0.190E+02   0.313E+02 -.155E+02 -.186E+02   0.209E+01 -.514E+00 -.437E+00   -.801E-02 0.106E-01 0.469E-02
   -.322E+02 -.181E+02 0.189E+02   0.302E+02 0.175E+02 -.184E+02   0.211E+01 0.557E+00 -.497E+00   -.162E-02 -.799E-02 -.470E-02
   -.329E+02 0.165E+02 0.189E+02   0.310E+02 -.160E+02 -.184E+02   0.209E+01 -.526E+00 -.443E+00   -.657E-02 0.159E-01 -.279E-03
   -.326E+02 -.177E+02 0.191E+02   0.306E+02 0.172E+02 -.187E+02   0.212E+01 0.549E+00 -.502E+00   -.400E-04 -.557E-02 -.535E-04
   -.322E+02 0.181E+02 0.188E+02   0.302E+02 -.176E+02 -.184E+02   0.211E+01 -.557E+00 -.498E+00   -.856E-03 0.821E-02 -.514E-02
   -.330E+02 -.164E+02 0.189E+02   0.310E+02 0.159E+02 -.184E+02   0.210E+01 0.525E+00 -.444E+00   -.645E-02 -.153E-01 -.446E-03
   -.326E+02 0.178E+02 0.191E+02   0.306E+02 -.172E+02 -.186E+02   0.212E+01 -.548E+00 -.499E+00   -.778E-03 0.626E-02 -.729E-03
   -.331E+02 -.159E+02 0.195E+02   0.311E+02 0.154E+02 -.191E+02   0.210E+01 0.529E+00 -.454E+00   -.330E-02 -.131E-01 0.771E-02
   -.319E+02 0.180E+02 0.193E+02   0.299E+02 -.174E+02 -.188E+02   0.210E+01 -.550E+00 -.503E+00   0.117E-02 0.616E-02 0.332E-02
   -.332E+02 -.159E+02 0.190E+02   0.313E+02 0.154E+02 -.186E+02   0.209E+01 0.515E+00 -.437E+00   -.789E-02 -.102E-01 0.479E-02
   -.322E+02 0.159E+02 0.198E+02   0.302E+02 -.153E+02 -.193E+02   0.211E+01 -.574E+00 -.508E+00   -.257E-02 0.459E-02 0.247E-02
   -.320E+02 -.159E+02 0.192E+02   0.301E+02 0.153E+02 -.188E+02   0.211E+01 0.566E+00 -.492E+00   -.731E-02 -.665E-02 -.363E-02
   -.323E+02 0.160E+02 0.198E+02   0.303E+02 -.155E+02 -.193E+02   0.211E+01 -.583E+00 -.504E+00   -.394E-02 0.108E-01 -.220E-03
   -.322E+02 -.160E+02 0.198E+02   0.302E+02 0.154E+02 -.193E+02   0.211E+01 0.575E+00 -.508E+00   -.259E-02 -.544E-02 0.236E-02
   -.321E+02 0.157E+02 0.193E+02   0.301E+02 -.151E+02 -.189E+02   0.211E+01 -.566E+00 -.494E+00   -.673E-02 0.578E-02 -.232E-02
   -.323E+02 -.161E+02 0.198E+02   0.303E+02 0.155E+02 -.194E+02   0.211E+01 0.583E+00 -.505E+00   -.355E-02 -.105E-01 0.723E-03
   -.330E+02 0.161E+02 0.195E+02   0.311E+02 -.155E+02 -.191E+02   0.209E+01 -.527E+00 -.454E+00   -.314E-02 0.132E-01 0.778E-02
   -.320E+02 -.180E+02 0.192E+02   0.300E+02 0.175E+02 -.188E+02   0.210E+01 0.552E+00 -.503E+00   0.814E-03 -.663E-02 0.270E-02
   -.331E+02 0.161E+02 0.190E+02   0.312E+02 -.155E+02 -.186E+02   0.209E+01 -.515E+00 -.437E+00   -.794E-02 0.105E-01 0.477E-02
   -.322E+02 -.180E+02 0.188E+02   0.302E+02 0.175E+02 -.183E+02   0.211E+01 0.557E+00 -.497E+00   -.145E-02 -.798E-02 -.524E-02
   -.329E+02 0.165E+02 0.189E+02   0.310E+02 -.160E+02 -.184E+02   0.209E+01 -.524E+00 -.443E+00   -.665E-02 0.156E-01 -.160E-03
   -.326E+02 -.177E+02 0.191E+02   0.306E+02 0.172E+02 -.187E+02   0.212E+01 0.549E+00 -.502E+00   0.353E-03 -.545E-02 -.183E-03
   -.800E+02 0.206E+02 -.989E+02   0.106E+03 -.317E+02 0.108E+03   -.258E+02 0.111E+02 -.898E+01   -.335E-02 -.158E-02 -.108E-02
   0.882E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.786E+02   0.264E+02 0.462E+01 0.153E+02   -.501E-03 -.435E-02 0.141E-02
   -.814E+02 -.187E+02 -.993E+02   0.107E+03 0.295E+02 0.108E+03   -.259E+02 -.109E+02 -.910E+01   -.390E-02 0.147E-02 0.409E-03
   0.865E+02 -.992E+02 0.630E+02   -.113E+03 0.104E+03 -.783E+02   0.262E+02 -.460E+01 0.153E+02   -.108E-02 0.151E-02 -.196E-02
   -.993E+02 0.554E+01 0.599E+02   0.112E+03 0.105E+02 -.756E+02   -.123E+02 -.160E+02 0.156E+02   0.117E-02 0.338E-02 0.294E-03
   -.100E+03 -.430E+01 0.598E+02   0.113E+03 -.118E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.107E-02 -.356E-02 0.562E-03
   0.115E+03 -.570E+02 -.368E+02   -.129E+03 0.607E+02 0.608E+02   0.136E+02 -.366E+01 -.240E+02   -.105E-02 0.314E-03 -.114E-02
   0.115E+03 0.582E+02 -.368E+02   -.129E+03 -.615E+02 0.608E+02   0.136E+02 0.329E+01 -.240E+02   0.224E-03 -.341E-02 -.107E-02
   -.798E+02 0.208E+02 -.993E+02   0.106E+03 -.320E+02 0.108E+03   -.258E+02 0.112E+02 -.898E+01   -.346E-02 -.160E-02 0.378E-03
   0.876E+02 0.101E+03 0.636E+02   -.114E+03 -.106E+03 -.790E+02   0.263E+02 0.462E+01 0.154E+02   -.570E-03 -.533E-02 0.806E-03
   -.810E+02 -.187E+02 -.992E+02   0.107E+03 0.295E+02 0.108E+03   -.259E+02 -.108E+02 -.908E+01   -.425E-02 -.442E-03 -.114E-02
   0.866E+02 -.994E+02 0.631E+02   -.113E+03 0.104E+03 -.784E+02   0.263E+02 -.465E+01 0.153E+02   -.827E-03 0.213E-02 0.216E-03
   -.993E+02 0.579E+01 0.603E+02   0.112E+03 0.103E+02 -.760E+02   -.123E+02 -.160E+02 0.157E+02   0.108E-02 0.292E-02 0.135E-02
   -.101E+03 -.454E+01 0.598E+02   0.113E+03 -.115E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.112E-03 -.353E-02 0.107E-02
   0.116E+03 -.572E+02 -.365E+02   -.129E+03 0.609E+02 0.605E+02   0.136E+02 -.365E+01 -.240E+02   0.437E-03 -.269E-03 0.231E-04
   0.115E+03 0.582E+02 -.365E+02   -.129E+03 -.614E+02 0.605E+02   0.135E+02 0.324E+01 -.240E+02   0.110E-02 -.343E-02 -.216E-03
   -.800E+02 0.208E+02 -.992E+02   0.106E+03 -.320E+02 0.108E+03   -.258E+02 0.112E+02 -.901E+01   -.406E-02 -.129E-02 0.130E-02
   0.884E+02 0.100E+03 0.635E+02   -.115E+03 -.105E+03 -.789E+02   0.263E+02 0.458E+01 0.154E+02   -.440E-03 -.529E-02 0.177E-02
   -.817E+02 -.187E+02 -.994E+02   0.108E+03 0.295E+02 0.109E+03   -.259E+02 -.108E+02 -.909E+01   -.449E-02 -.446E-03 0.142E-02
   0.865E+02 -.987E+02 0.631E+02   -.113E+03 0.103E+03 -.784E+02   0.262E+02 -.458E+01 0.153E+02   -.391E-03 0.113E-02 0.108E-03
   -.992E+02 0.550E+01 0.598E+02   0.111E+03 0.106E+02 -.754E+02   -.124E+02 -.161E+02 0.156E+02   -.436E-04 0.586E-02 0.645E-03
   -.100E+03 -.437E+01 0.598E+02   0.113E+03 -.117E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.306E-03 -.307E-02 0.182E-02
   0.115E+03 -.570E+02 -.370E+02   -.129E+03 0.607E+02 0.611E+02   0.135E+02 -.369E+01 -.241E+02   0.452E-03 -.118E-03 0.198E-02
   0.115E+03 0.582E+02 -.369E+02   -.129E+03 -.615E+02 0.609E+02   0.136E+02 0.325E+01 -.240E+02   0.445E-03 -.268E-02 -.808E-03
   -.803E+02 0.196E+02 -.994E+02   0.106E+03 -.308E+02 0.108E+03   -.257E+02 0.112E+02 -.901E+01   -.277E-02 -.321E-02 0.100E-02
   0.878E+02 0.101E+03 0.632E+02   -.114E+03 -.106E+03 -.785E+02   0.264E+02 0.479E+01 0.152E+02   -.919E-03 -.520E-02 0.145E-03
   -.803E+02 -.197E+02 -.993E+02   0.106E+03 0.309E+02 0.108E+03   -.257E+02 -.112E+02 -.901E+01   -.279E-02 0.148E-02 0.252E-02
   0.878E+02 -.101E+03 0.632E+02   -.114E+03 0.106E+03 -.785E+02   0.264E+02 -.476E+01 0.153E+02   -.828E-03 0.433E-02 -.537E-03
   -.999E+02 0.705E+01 0.593E+02   0.112E+03 0.899E+01 -.748E+02   -.124E+02 -.161E+02 0.155E+02   0.208E-02 0.453E-02 0.445E-03
   -.998E+02 -.721E+01 0.595E+02   0.112E+03 -.878E+01 -.751E+02   -.124E+02 0.160E+02 0.155E+02   0.165E-02 -.479E-02 0.218E-02
   0.115E+03 -.594E+02 -.368E+02   -.128E+03 0.631E+02 0.609E+02   0.134E+02 -.377E+01 -.241E+02   0.626E-03 0.459E-04 0.104E-02
   0.115E+03 0.594E+02 -.370E+02   -.128E+03 -.632E+02 0.610E+02   0.135E+02 0.379E+01 -.241E+02   -.919E-03 -.106E-02 -.762E-03
   -.803E+02 0.196E+02 -.993E+02   0.106E+03 -.308E+02 0.108E+03   -.257E+02 0.112E+02 -.901E+01   -.279E-02 -.210E-02 0.216E-02
   0.876E+02 0.101E+03 0.632E+02   -.114E+03 -.106E+03 -.784E+02   0.264E+02 0.479E+01 0.152E+02   -.354E-03 -.411E-02 -.378E-03
   -.800E+02 -.195E+02 -.992E+02   0.106E+03 0.307E+02 0.108E+03   -.257E+02 -.112E+02 -.901E+01   -.281E-02 0.305E-02 0.855E-03
   0.877E+02 -.101E+03 0.632E+02   -.114E+03 0.106E+03 -.785E+02   0.264E+02 -.479E+01 0.153E+02   -.111E-02 0.501E-02 -.391E-04
   -.999E+02 0.723E+01 0.596E+02   0.112E+03 0.877E+01 -.751E+02   -.124E+02 -.160E+02 0.155E+02   0.200E-02 0.493E-02 0.218E-02
   -.998E+02 -.660E+01 0.596E+02   0.112E+03 -.954E+01 -.751E+02   -.124E+02 0.161E+02 0.155E+02   0.342E-02 -.322E-02 0.138E-02
   0.114E+03 -.593E+02 -.368E+02   -.128E+03 0.631E+02 0.609E+02   0.134E+02 -.377E+01 -.241E+02   -.128E-02 0.156E-02 -.129E-03
   0.115E+03 0.593E+02 -.367E+02   -.128E+03 -.631E+02 0.608E+02   0.134E+02 0.377E+01 -.241E+02   0.158E-03 -.243E-03 0.838E-03
   -.800E+02 0.194E+02 -.993E+02   0.106E+03 -.306E+02 0.108E+03   -.257E+02 0.112E+02 -.903E+01   -.275E-02 -.332E-02 0.119E-02
   0.877E+02 0.101E+03 0.632E+02   -.114E+03 -.106E+03 -.785E+02   0.264E+02 0.478E+01 0.152E+02   -.110E-02 -.492E-02 -.706E-03
   -.803E+02 -.197E+02 -.994E+02   0.106E+03 0.308E+02 0.108E+03   -.258E+02 -.112E+02 -.901E+01   -.262E-02 0.296E-02 0.117E-02
   0.876E+02 -.101E+03 0.632E+02   -.114E+03 0.106E+03 -.784E+02   0.264E+02 -.479E+01 0.152E+02   -.407E-03 0.402E-02 -.474E-03
   -.998E+02 0.652E+01 0.595E+02   0.112E+03 0.963E+01 -.751E+02   -.124E+02 -.161E+02 0.155E+02   0.356E-02 0.301E-02 0.143E-02
   -.999E+02 -.716E+01 0.593E+02   0.112E+03 -.889E+01 -.748E+02   -.124E+02 0.161E+02 0.155E+02   0.206E-02 -.458E-02 0.488E-03
   0.115E+03 -.595E+02 -.368E+02   -.128E+03 0.633E+02 0.609E+02   0.135E+02 -.378E+01 -.241E+02   -.103E-02 0.776E-03 -.715E-03
   0.114E+03 0.593E+02 -.369E+02   -.128E+03 -.631E+02 0.609E+02   0.134E+02 0.379E+01 -.241E+02   -.136E-02 -.165E-02 -.402E-04
   -.816E+02 0.187E+02 -.994E+02   0.108E+03 -.295E+02 0.109E+03   -.259E+02 0.108E+02 -.909E+01   -.432E-02 0.380E-03 0.114E-02
   0.867E+02 0.994E+02 0.631E+02   -.113E+03 -.104E+03 -.784E+02   0.263E+02 0.465E+01 0.153E+02   -.950E-03 -.167E-02 0.238E-03
   -.799E+02 -.208E+02 -.995E+02   0.106E+03 0.319E+02 0.108E+03   -.258E+02 -.112E+02 -.899E+01   -.338E-02 0.208E-02 0.399E-03
   0.884E+02 -.100E+03 0.635E+02   -.115E+03 0.105E+03 -.789E+02   0.263E+02 -.458E+01 0.154E+02   -.412E-03 0.551E-02 0.159E-02
   -.100E+03 0.433E+01 0.598E+02   0.113E+03 0.117E+02 -.754E+02   -.125E+02 -.161E+02 0.156E+02   0.603E-03 0.319E-02 0.186E-02
   -.993E+02 -.573E+01 0.603E+02   0.112E+03 -.103E+02 -.760E+02   -.123E+02 0.160E+02 0.157E+02   0.916E-03 -.328E-02 0.110E-02
   0.115E+03 -.581E+02 -.366E+02   -.129E+03 0.614E+02 0.606E+02   0.135E+02 -.326E+01 -.240E+02   0.123E-02 0.324E-02 -.119E-03
   0.115E+03 0.570E+02 -.370E+02   -.129E+03 -.607E+02 0.610E+02   0.135E+02 0.371E+01 -.241E+02   0.306E-03 0.370E-03 0.188E-02
   -.815E+02 0.187E+02 -.993E+02   0.107E+03 -.295E+02 0.108E+03   -.259E+02 0.109E+02 -.909E+01   -.397E-02 -.125E-02 0.411E-03
   0.866E+02 0.988E+02 0.632E+02   -.113E+03 -.103E+03 -.785E+02   0.262E+02 0.457E+01 0.153E+02   -.625E-03 -.121E-02 -.281E-03
   -.800E+02 -.208E+02 -.991E+02   0.106E+03 0.320E+02 0.108E+03   -.258E+02 -.112E+02 -.901E+01   -.401E-02 0.134E-02 0.110E-02
   0.882E+02 -.101E+03 0.633E+02   -.115E+03 0.105E+03 -.786E+02   0.264E+02 -.462E+01 0.153E+02   -.413E-03 0.522E-02 0.134E-02
   -.100E+03 0.432E+01 0.597E+02   0.113E+03 0.118E+02 -.754E+02   -.125E+02 -.161E+02 0.156E+02   0.145E-02 0.326E-02 0.234E-03
   -.992E+02 -.547E+01 0.598E+02   0.112E+03 -.107E+02 -.754E+02   -.124E+02 0.161E+02 0.156E+02   0.151E-03 -.565E-02 0.424E-03
   0.115E+03 -.582E+02 -.369E+02   -.129E+03 0.614E+02 0.609E+02   0.135E+02 -.328E+01 -.240E+02   0.535E-03 0.250E-02 -.763E-03
   0.115E+03 0.570E+02 -.368E+02   -.129E+03 -.607E+02 0.608E+02   0.136E+02 0.366E+01 -.240E+02   -.166E-02 -.446E-03 -.159E-02
   -.811E+02 0.188E+02 -.992E+02   0.107E+03 -.296E+02 0.108E+03   -.259E+02 0.108E+02 -.908E+01   -.418E-02 0.557E-03 -.646E-03
   0.864E+02 0.993E+02 0.630E+02   -.113E+03 -.104E+03 -.783E+02   0.262E+02 0.460E+01 0.153E+02   -.125E-02 -.160E-02 -.192E-02
   -.800E+02 -.206E+02 -.989E+02   0.106E+03 0.317E+02 0.108E+03   -.258E+02 -.111E+02 -.899E+01   -.331E-02 0.192E-02 -.163E-03
   0.876E+02 -.101E+03 0.636E+02   -.114E+03 0.106E+03 -.790E+02   0.263E+02 -.463E+01 0.154E+02   -.854E-03 0.555E-02 0.920E-03
   -.101E+03 0.456E+01 0.598E+02   0.113E+03 0.115E+02 -.754E+02   -.125E+02 -.161E+02 0.156E+02   -.607E-04 0.394E-02 0.107E-02
   -.993E+02 -.541E+01 0.599E+02   0.112E+03 -.107E+02 -.755E+02   -.124E+02 0.160E+02 0.156E+02   0.149E-02 -.319E-02 0.191E-03
   0.115E+03 -.582E+02 -.369E+02   -.129E+03 0.615E+02 0.609E+02   0.136E+02 -.330E+01 -.240E+02   -.150E-03 0.352E-02 -.995E-03
   0.116E+03 0.572E+02 -.365E+02   -.129E+03 -.609E+02 0.605E+02   0.136E+02 0.365E+01 -.240E+02   0.621E-03 0.599E-03 0.291E-03
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 -----------------------------------------------------------------------------------------------
   -.119E+03 0.179E-01 0.120E+03   0.174E-12 -.423E-12 0.109E-12   0.119E+03 -.231E-02 -.125E+03   -.212E+00 -.357E-03 0.133E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59083      3.61387      2.21424         0.009369      0.022564      0.021739
      4.51679      1.76895      4.77421         0.028896     -0.030331      0.048894
      1.77146      3.61216      7.10166         0.031821      0.042511     -0.024269
      4.69798      1.76967      9.66289         0.009437     -0.052118     -0.015502
      1.95434      3.61349     11.98789         0.013725      0.032566     -0.019236
      4.87809      1.77091     14.54960         0.078144     -0.047045     -0.001504
      1.58964      8.98613      2.21408         0.003897      0.071690      0.005592
      4.51795      7.15264      4.77413         0.032352     -0.063650      0.026861
      1.77121      8.98631      7.10137         0.002983      0.043489     -0.004299
      4.70107      7.15293      9.66012         0.003161     -0.071232      0.004513
      1.95187      8.98641     11.98793         0.034096      0.061443      0.019795
      4.88259      7.15293     14.54747         0.002833     -0.053102     -0.007623
      1.58674     14.36963      2.21711         0.002225      0.053216     -0.012760
      4.52066     12.52558      4.77435         0.009838     -0.030757     -0.016413
      1.76671     14.36830      7.10384         0.077426      0.053291      0.001378
      4.70218     12.52524      9.66047         0.013480     -0.020534      0.017398
      1.95067     14.37034     11.98800         0.029195      0.033377      0.050972
      4.88321     12.52713     14.54773         0.022730     -0.050795     -0.029469
      7.26840      3.61380      2.44661         0.007619      0.025874      0.020476
     10.19430      1.76903      5.00643         0.030609     -0.034237      0.051784
      7.44905      3.61215      7.33401         0.031070      0.043746     -0.023567
     10.37560      1.76970      9.89522         0.006559     -0.052346     -0.015349
      7.63196      3.61347     12.22026         0.010269      0.035344     -0.022659
     10.55566      1.77105     14.78185         0.077420     -0.054251      0.001558
      7.26729      8.98603      2.44639         0.000410      0.075518      0.005555
     10.19550      7.15268      5.00638         0.033346     -0.063184      0.028655
      7.44884      8.98627      7.33368         0.002456      0.046387     -0.003112
     10.37874      7.15297      9.89249        -0.001243     -0.072442      0.002415
      7.62951      8.98638     12.22032         0.030332      0.064124      0.016624
     10.56028      7.15297     14.77977        -0.001208     -0.052626     -0.007606
      7.26431     14.36955      2.44957         0.002769      0.055105     -0.016086
     10.19818     12.52552      5.00672         0.012525     -0.027247     -0.017975
      7.44429     14.36834      7.33617         0.075829      0.051785      0.001160
     10.37976     12.52531      9.89265         0.013005     -0.024507      0.021773
      7.62821     14.37030     12.22045         0.029938      0.038392      0.049290
     10.56083     12.52716     14.78008         0.021334     -0.051169     -0.030813
      1.49444      3.72253      3.99446        -0.029235      0.025612     -0.007923
      1.57935      1.87557      1.84291         0.027221      0.017512      0.002101
      4.23810      1.65524      1.66680        -0.011859     -0.018162      0.025560
      4.51488      3.50749      4.40396         0.051970      0.012099      0.018265
     11.35260      0.50424      4.62735        -0.015688      0.054266     -0.013534
      2.75530      4.87282      1.83386        -0.010226      0.001713     -0.006928
      0.13096      4.21805      1.37826         0.006155      0.009492     -0.032703
      3.05467      1.17579      3.93511        -0.008540     -0.006261     -0.006867
      1.67300      3.71959      8.87940        -0.017959      0.021616      0.035203
      1.76105      1.87582      6.72629         0.052070     -0.021804      0.011131
      4.42165      1.65385      6.55319        -0.041282     -0.027646     -0.000996
      4.69411      3.50755      9.29297         0.057775      0.022043      0.019017
     11.53305      0.50472      9.51182        -0.014126      0.033273     -0.002469
      2.93630      4.87135      6.72134        -0.012692      0.023201      0.002782
      0.31225      4.21644      6.26536        -0.010227      0.017393     -0.033860
      3.23504      1.17677      8.82160         0.005048      0.002214     -0.011051
      1.85693      3.72215     13.76643        -0.020425      0.025072      0.014496
      1.94525      1.87523     11.61435         0.002485      0.039814     -0.000645
      4.60252      1.65327     11.43956         0.004927     -0.011602      0.017653
      4.87885      3.50959     14.17830         0.022484     -0.009757      0.009147
     11.71638      0.50623     14.39942        -0.043572      0.044845      0.006186
      3.11911      4.87263     11.60623        -0.020470      0.016065      0.007240
      0.49352      4.21820     11.15120         0.018683      0.001310     -0.002727
      3.41840      1.17787     13.70744        -0.016959     -0.005647      0.025592
      1.49071      9.09365      3.99269        -0.019721      0.014356      0.017526
      1.58110      7.24951      1.84566         0.028184     -0.025941      0.000162
      4.23831      7.04524      1.66624        -0.011014     -0.012238      0.019456
      4.51069      8.88953      4.40509         0.010616      0.012894     -0.006603
     11.35991      5.89231      4.63000        -0.009809     -0.034414     -0.002823
      2.75144     10.24818      1.83672        -0.001722      0.037690     -0.004646
      0.13051      9.59529      1.37783        -0.002811      0.004020     -0.018284
      3.06154      6.54388      3.93623        -0.018442     -0.011336     -0.000307
      1.67232      9.09372      8.87983        -0.014894      0.013492      0.020489
      1.76063      7.24860      6.73275         0.041895     -0.012500      0.008353
      4.41953      7.04528      6.55311        -0.039298     -0.022120      0.022229
      4.69245      8.88923      9.29150         0.030645      0.034048      0.000073
     11.54021      5.89105      9.51502         0.003149     -0.036032     -0.007679
      2.93468     10.24742      6.72435        -0.008382     -0.018678     -0.021130
      0.31346      9.59460      6.26297        -0.000480      0.005819      0.003885
      3.24211      6.54368      8.82414        -0.006856     -0.005584     -0.018903
      1.85338      9.09370     13.76653        -0.038867      0.022676      0.028832
      1.94432      7.24964     11.61890         0.017378     -0.018002     -0.004452
      4.60198      7.04543     11.43856        -0.016387     -0.012289      0.020856
      4.87199      8.89039     14.17861         0.043562      0.016716      0.007348
     11.72377      5.89177     14.40251        -0.010168      0.022246     -0.020744
      3.11619     10.24678     11.61137        -0.008150      0.038687     -0.002771
      0.49555      9.59486     11.14998        -0.022894      0.012606     -0.007888
      3.42472      6.54399     13.70910         0.003566     -0.003654      0.003235
      1.49106     14.48584      3.99385         0.003773      0.010960      0.016551
      1.58295     12.63176      1.84701         0.054924     -0.019589      0.018373
      4.23936     12.41931      1.66559        -0.015745     -0.019381      0.038658
      4.51134     14.26387      4.40101         0.003436     -0.039641     -0.000321
     11.36291     11.26648      4.62510        -0.018963     -0.013555      0.006055
      2.74429     15.63442      1.83402        -0.011773     -0.035036     -0.005913
      0.12375     14.96296      1.37578         0.007080     -0.003986     -0.008812
      3.05979     11.92093      3.93762         0.019171     -0.000580     -0.004869
      1.67200     14.48414      8.88070        -0.011357      0.016946      0.024204
      1.76756     12.62983      6.73264         0.019035      0.005691      0.007569
      4.42305     12.41706      6.55296        -0.020983     -0.026453      0.013042
      4.69083     14.26367      9.28921         0.026420     -0.020802      0.003008
     11.54448     11.26639      9.51217        -0.012146     -0.009812     -0.003523
      2.92754     15.63282      6.72142        -0.040464     -0.041671      0.006018
      0.30709     14.96187      6.26167        -0.016476      0.004027      0.029832
      3.24252     11.92112      8.82430         0.004364     -0.010830     -0.029724
      1.85546     14.48550     13.76704        -0.039669      0.024752     -0.002927
      1.94884     12.63207     11.61744         0.055991     -0.018942      0.018765
      4.60614     12.41668     11.44047        -0.033373     -0.027805     -0.002015
      4.87257     14.26305     14.17263         0.052980      0.031291      0.010045
     11.72507     11.26774     14.39948        -0.008912     -0.023507      0.000492
      3.10909     15.63500     11.60909        -0.014828     -0.061284     -0.017603
      0.48864     14.96395     11.14888        -0.007978      0.005712      0.001736
      3.42358     11.92285     13.71143        -0.006610     -0.016478     -0.037222
      7.17203      3.72248      4.22679        -0.030584      0.026203     -0.007096
      7.25692      1.87553      2.07530         0.022918      0.018974      0.000364
      9.91569      1.65524      1.89917        -0.016431     -0.019632      0.024352
     10.19247      3.50742      4.63622         0.052139      0.015385      0.017958
      5.67503      0.50422      4.39503        -0.014871      0.053791     -0.013805
      8.43285      4.87280      2.06620        -0.010545      0.003218     -0.006320
      5.80845      4.21807      1.61054         0.008972      0.008269     -0.029877
      8.73219      1.17577      4.16747        -0.009626     -0.006524     -0.007670
      7.35055      3.71961      9.11174        -0.017744      0.021532      0.035009
      7.43861      1.87591      6.95865         0.052215     -0.024246      0.010446
     10.09935      1.65392      6.78549        -0.046084     -0.029535     -0.000755
     10.37162      3.50756      9.52527         0.059939      0.023360      0.020128
      5.85550      0.50468      9.27945        -0.014796      0.034666     -0.002532
      8.61385      4.87127      6.95368        -0.011606      0.026694      0.003104
      5.98983      4.21648      6.49780        -0.010677      0.017589     -0.038452
      8.91257      1.17675      9.05387         0.006713      0.002930     -0.008578
      7.53448      3.72215     13.99866        -0.019401      0.024700      0.016289
      7.62281      1.87535     11.84667         0.002392      0.037348     -0.001112
     10.28012      1.65334     11.67193         0.003588     -0.012064      0.017112
     10.55638      3.50952     14.41067         0.023335     -0.004573      0.008751
      6.03891      0.50631     14.16721        -0.042108      0.040415      0.006545
      8.79669      4.87265     11.83853        -0.020234      0.015550      0.006798
      6.17100      4.21828     11.38354         0.020985      0.000359     -0.003052
      9.09584      1.17791     13.93967        -0.015006     -0.004517      0.031392
      7.16823      9.09363      4.22500        -0.018866      0.013806      0.016889
      7.25864      7.24959      2.07798         0.027398     -0.029030     -0.000761
      9.91590      7.04527      1.89857        -0.012607     -0.012805      0.019057
     10.18824      8.88957      4.63736         0.012648      0.014300     -0.005701
      5.68237      5.89225      4.39772        -0.009827     -0.031326     -0.003825
      8.42898     10.24810      2.06905        -0.000382      0.038584     -0.004676
      5.80805      9.59535      1.61016        -0.000750      0.003130     -0.017057
      8.73910      6.54396      4.16857        -0.019872     -0.011840     -0.002571
      7.34988      9.09374      9.11223        -0.013766      0.013040      0.017513
      7.43819      7.24864      6.96508         0.042444     -0.014224      0.008069
     10.09713      7.04530      6.78543        -0.040308     -0.022635      0.021403
     10.36999      8.88924      9.52383         0.031557      0.034533      0.000667
      5.86267      5.89105      9.28269         0.002067     -0.035081     -0.007849
      8.61227     10.24744      6.95667        -0.008606     -0.016109     -0.020075
      5.99100      9.59458      6.49527         0.000564      0.005437      0.004975
      8.91962      6.54367      9.05635        -0.003794     -0.004218     -0.012950
      7.53094      9.09366     13.99878        -0.039912      0.023531      0.031760
      7.62186      7.24979     11.85123         0.018977     -0.022167     -0.004712
     10.27968      7.04549     11.67086        -0.020790     -0.014244      0.023158
     10.54960      8.89042     14.41090         0.041986      0.016049      0.006911
      6.04622      5.89171     14.17018        -0.011213      0.024451     -0.020524
      8.79368     10.24676     11.84373        -0.007031      0.041423     -0.002841
      6.17308      9.59485     11.38227        -0.021255      0.012151     -0.006634
      9.10221      6.54401     13.94143         0.005636     -0.003093      0.003154
      7.16863     14.48584      4.22624         0.004845      0.010562      0.016896
      7.26055     12.63168      2.07934         0.054958     -0.019393      0.019112
      9.91696     12.41934      1.89792        -0.018327     -0.020839      0.040247
     10.18890     14.26389      4.63332         0.002423     -0.041678     -0.000076
      5.68531     11.26648      4.39274        -0.018692     -0.016660      0.007048
      8.42184     15.63450      2.06635        -0.013938     -0.040021     -0.006116
      5.80127     14.96289      1.60822         0.007935     -0.003987     -0.010577
      8.73746     11.92091      4.17006         0.016542     -0.001760     -0.009054
      7.34956     14.48412      9.11302        -0.010993      0.016902      0.023910
      7.44517     12.62981      6.96499         0.017555      0.008175      0.006820
     10.10056     12.41705      6.78526        -0.016910     -0.024373      0.013300
     10.36842     14.26367      9.52150         0.025929     -0.019504      0.002365
      5.86689     11.26645      9.27987        -0.011075     -0.011366     -0.003712
      8.60510     15.63287      6.95380        -0.040325     -0.043793      0.004612
      5.98462     14.96187      6.49394        -0.015499      0.003764      0.031969
      8.92001     11.92109      9.05653         0.006427     -0.009565     -0.026104
      7.53307     14.48553     13.99945        -0.038681      0.024328     -0.002323
      7.62637     12.63224     11.84979         0.057565     -0.023917      0.018785
     10.28372     12.41669     11.67291        -0.033138     -0.027320     -0.007326
     10.55008     14.26308     14.40491         0.052682      0.030386      0.010409
      6.04748     11.26773     14.16717        -0.008682     -0.023269     -0.000045
      8.78664     15.63499     11.84140        -0.015413     -0.059431     -0.016556
      6.16627     14.96402     11.38128        -0.008226      0.005694     -0.001654
      9.10115     11.92281     13.94372        -0.005868     -0.015965     -0.034878
     11.50024      4.35908      5.13258        -0.031600     -0.024632     -0.012938
      2.88609      1.02486      2.33972        -0.020909      0.046180     -0.002220
     11.68138      4.35858     10.01907        -0.059796     -0.020742     -0.017945
      3.06777      1.02443      7.22578        -0.001545      0.051959     -0.011862
     11.86391      4.36067     14.90470        -0.015688     -0.065479      0.027799
      3.25036      1.02521     12.11335        -0.012360      0.046610     -0.028278
     11.49920      9.73459      5.13157         0.004973      0.014743     -0.025260
      2.89241      6.40363      2.34044        -0.020875      0.015385     -0.031074
     11.68134      9.73522     10.01871        -0.018005     -0.007738     -0.031194
      3.07266      6.40308      7.22758        -0.000650      0.012467     -0.023914
     11.86168      9.73609     14.90549        -0.003893     -0.015216     -0.018187
      3.25562      6.40461     12.11291        -0.001865     -0.021441     -0.024023
     11.49397     15.11394      5.13237        -0.011721     -0.037265     -0.037352
      2.89253     11.78097      2.34074        -0.057072      0.005900     -0.015385
     11.67508     15.11436     10.01842        -0.022217     -0.036882     -0.014300
      3.07482     11.77855      7.22663        -0.010579      0.063523      0.023158
     11.85673     15.11483     14.90424        -0.002213     -0.049237     -0.010814
      3.25660     11.78006     12.11384        -0.031280      0.027281     -0.008084
      5.82266      4.35911      4.90023        -0.029598     -0.028260     -0.007674
      8.56339      1.02481      2.57209        -0.009910      0.048545     -0.002404
      6.00379      4.35857      9.78669        -0.057612     -0.019862     -0.014261
      8.74526      1.02439      7.45812         0.003136      0.056002     -0.013402
      6.18638      4.36063     14.67237        -0.017379     -0.064317      0.026682
      8.92789      1.02527     12.34575        -0.011679      0.043773     -0.034420
      5.82161      9.73447      4.89923         0.005780      0.020620     -0.025031
      8.56989      6.40370      2.57274        -0.017666      0.012666     -0.029963
      6.00379      9.73522      9.78634        -0.018470     -0.007892     -0.029103
      8.75024      6.40309      7.45994        -0.000702      0.010902     -0.028504
      6.18414      9.73612     14.67319        -0.005304     -0.017752     -0.019221
      8.93312      6.40456     12.34522        -0.001025     -0.017394     -0.022561
      5.81645     15.11391      4.90005        -0.014397     -0.037184     -0.037666
      8.57007     11.78084      2.57310        -0.053944      0.008675     -0.015108
      5.99752     15.11435      9.78604        -0.022378     -0.037796     -0.010095
      8.75248     11.77874      7.45892        -0.014934      0.054882      0.022727
      6.17927     15.11476     14.67194        -0.004198     -0.046773     -0.008228
      8.93417     11.78008     12.34618        -0.032506      0.027224     -0.009811
 -----------------------------------------------------------------------------------
    total drift:                               -0.038571      0.015223     -4.551310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.13556804 eV

  energy  without entropy=    -2068.13556804  energy(sigma->0) =    -2068.13556804

 d Force = 0.1206013E-02[-0.717E-05, 0.242E-02]  d Energy = 0.2002043E-02-0.796E-03
 d Force =-0.6987425E+01[-0.698E+01,-0.700E+01]  d Ewald  =-0.5426140E+01-0.156E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8743: real time      2.8754


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3599: real time      8.4535
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23629.91 KBytes
  max/ min on nodes  :       5907.66       5907.33

    ORTHCH:  cpu time      0.9611: real time      0.9622
     LOOP+:  cpu time    113.9854: real time    114.2411


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1095: real time      1.1099
    SETDIJ:  cpu time      1.7496: real time      1.7505
     EDDAV:  cpu time     13.0358: real time     13.0439
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3735: real time      0.3735
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.2709: real time     16.2803

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1051244E-01  (-0.2991017E+00)
 number of electron    1296.0000061 magnetization     144.0000018
 augmentation part      230.3599257 magnetization     100.9542545

 Broyden mixing:
  rms(total) = 0.84604E-01    rms(broyden)= 0.84423E-01
  rms(prec ) = 0.85726E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.18950365
  Ewald energy   TEWEN  =    -60063.85762566
  -Hartree energ DENC   =    -29133.62958089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.54075328
  PAW double counting   =    189801.77219758  -190676.51008615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7937.93225086
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12505448 eV

  energy without entropy =    -2068.12505448  energy(sigma->0) =    -2068.12505448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1213: real time      1.1388
    SETDIJ:  cpu time      1.7620: real time      1.7629
    EDDIAG:  cpu time      2.4881: real time      2.4899
  RMM-DIIS:  cpu time      8.4885: real time      8.4964
    ORTHCH:  cpu time      0.7370: real time      0.7379
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3595: real time      0.3595
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9585: real time     14.9875

 eigenvalue-minimisations  :  3615
 total energy-change (2. order) :-0.1328769E-01  (-0.6038461E-02)
 number of electron    1296.0000061 magnetization     144.0000018
 augmentation part      230.4042537 magnetization     100.9301272

 Broyden mixing:
  rms(total) = 0.47741E-01    rms(broyden)= 0.47714E-01
  rms(prec ) = 0.48564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.18950365
  Ewald energy   TEWEN  =    -60063.85762566
  -Hartree energ DENC   =    -29129.50448805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.30821621
  PAW double counting   =    189913.08866573  -190787.72339919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.94124943
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13834218 eV

  energy without entropy =    -2068.13834218  energy(sigma->0) =    -2068.13834218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1320: real time      1.1472
    SETDIJ:  cpu time      1.7630: real time      1.7639
    EDDIAG:  cpu time      2.4533: real time      2.4548
  RMM-DIIS:  cpu time      8.8694: real time      8.8775
    ORTHCH:  cpu time      0.7067: real time      0.7074
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4023: real time      0.4023
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.3291: real time     15.3554

 eigenvalue-minimisations  :  3823
 total energy-change (2. order) :-0.2994845E-02  (-0.1086768E-02)
 number of electron    1296.0000061 magnetization     144.0000018
 augmentation part      230.3841881 magnetization     100.9400343

 Broyden mixing:
  rms(total) = 0.24844E-01    rms(broyden)= 0.24812E-01
  rms(prec ) = 0.25707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.7131  0.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.18950365
  Ewald energy   TEWEN  =    -60063.85762566
  -Hartree energ DENC   =    -29128.44667908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.13796769
  PAW double counting   =    189943.69105288  -190818.50670342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.65088764
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14133702 eV

  energy without entropy =    -2068.14133702  energy(sigma->0) =    -2068.14133702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1239: real time      1.1397
    SETDIJ:  cpu time      1.7585: real time      1.7590
    EDDIAG:  cpu time      2.4963: real time      2.4979
  RMM-DIIS:  cpu time      8.7654: real time      8.7733
    ORTHCH:  cpu time      0.7313: real time      0.7314
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3658: real time      0.3665
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2438: real time     15.2703

 eigenvalue-minimisations  :  3708
 total energy-change (2. order) : 0.8294563E-04  (-0.1801177E-03)
 number of electron    1296.0000061 magnetization     144.0000017
 augmentation part      230.4123751 magnetization     100.9351761

 Broyden mixing:
  rms(total) = 0.21416E-01    rms(broyden)= 0.21387E-01
  rms(prec ) = 0.21944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  1.0085  0.6322  0.3609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.18950365
  Ewald energy   TEWEN  =    -60063.85762566
  -Hartree energ DENC   =    -29127.79403278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.16601081
  PAW double counting   =    189959.48180861  -190834.22751680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.40143648
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14125408 eV

  energy without entropy =    -2068.14125408  energy(sigma->0) =    -2068.14125408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1261: real time      1.1372
    SETDIJ:  cpu time      1.7615: real time      1.7623
    EDDIAG:  cpu time      2.4643: real time      2.4657
  RMM-DIIS:  cpu time      7.5009: real time      7.5075
    ORTHCH:  cpu time      0.7925: real time      0.7925
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.6457: real time     13.6657

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.9871366E-04  (-0.4621251E-04)
 number of electron    1296.0000061 magnetization     144.0000017
 augmentation part      230.4123751 magnetization     100.9351761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.18950365
  Ewald energy   TEWEN  =    -60063.85762566
  -Hartree energ DENC   =    -29127.61290557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.12617445
  PAW double counting   =    189970.35309057  -190845.17362733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7943.46780003
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14115536 eV

  energy without entropy =    -2068.14115536  energy(sigma->0) =    -2068.14115536


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7139       2 -54.7139       3 -54.7108       4 -54.7139       5 -54.7130
       6 -54.7130       7 -54.7129       8 -54.7121       9 -54.7138      10 -54.7130
      11 -54.7118      12 -54.7136      13 -54.7145      14 -54.7132      15 -54.7133
      16 -54.7135      17 -54.7140      18 -54.7114      19 -54.7142      20 -54.7136
      21 -54.7107      22 -54.7140      23 -54.7129      24 -54.7132      25 -54.7131
      26 -54.7120      27 -54.7137      28 -54.7132      29 -54.7116      30 -54.7139
      31 -54.7147      32 -54.7133      33 -54.7134      34 -54.7136      35 -54.7138
      36 -54.7114      37 -76.9847      38 -76.9673      39 -76.9995      40 -76.9592
      41 -77.2563      42 -77.2508      43 -76.8976      44 -76.8976      45 -76.9910
      46 -76.9700      47 -76.9936      48 -76.9610      49 -77.2530      50 -77.2481
      51 -76.8942      52 -76.8906      53 -76.9908      54 -76.9671      55 -77.0005
      56 -76.9570      57 -77.2475      58 -77.2478      59 -76.8894      60 -76.8987
      61 -76.9952      62 -76.9745      63 -76.9929      64 -76.9724      65 -77.2457
      66 -77.2464      67 -76.8898      68 -76.8979      69 -76.9926      70 -76.9693
      71 -76.9921      72 -76.9755      73 -77.2481      74 -77.2459      75 -76.8931
      76 -76.8911      77 -76.9935      78 -76.9730      79 -76.9961      80 -76.9696
      81 -77.2460      82 -77.2453      83 -76.8980      84 -76.8914      85 -77.0007
      86 -76.9619      87 -76.9925      88 -76.9677      89 -77.2484      90 -77.2539
      91 -76.8903      92 -76.8895      93 -76.9996      94 -76.9578      95 -76.9905
      96 -76.9671      97 -77.2496      98 -77.2479      99 -76.8982     100 -76.8977
     101 -76.9933     102 -76.9595     103 -76.9854     104 -76.9721     105 -77.2492
     106 -77.2569     107 -76.8977     108 -76.8931     109 -76.9848     110 -76.9678
     111 -76.9992     112 -76.9593     113 -77.2566     114 -77.2509     115 -76.8972
     116 -76.8975     117 -76.9912     118 -76.9705     119 -76.9931     120 -76.9612
     121 -77.2528     122 -77.2484     123 -76.8940     124 -76.8902     125 -76.9912
     126 -76.9675     127 -77.0004     128 -76.9578     129 -77.2474     130 -77.2478
     131 -76.8887     132 -76.8980     133 -76.9953     134 -76.9754     135 -76.9928
     136 -76.9726     137 -77.2456     138 -77.2469     139 -76.8892     140 -76.8979
     141 -76.9920     142 -76.9693     143 -76.9917     144 -76.9760     145 -77.2478
     146 -77.2457     147 -76.8926     148 -76.8902     149 -76.9937     150 -76.9737
     151 -76.9961     152 -76.9701     153 -77.2454     154 -77.2456     155 -76.8971
     156 -76.8910     157 -77.0012     158 -76.9619     159 -76.9922     160 -76.9674
     161 -77.2484     162 -77.2540     163 -76.8900     164 -76.8900     165 -76.9997
     166 -76.9578     167 -76.9909     168 -76.9671     169 -77.2497     170 -77.2479
     171 -76.8981     172 -76.8976     173 -76.9935     174 -76.9598     175 -76.9845
     176 -76.9722     177 -77.2492     178 -77.2568     179 -76.8976     180 -76.8927
     181 -89.9407     182 -89.9369     183 -89.9391     184 -89.9395     185 -89.9338
     186 -89.9320     187 -89.9375     188 -89.9377     189 -89.9392     190 -89.9413
     191 -89.9415     192 -89.9380     193 -89.9325     194 -89.9392     195 -89.9362
     196 -89.9339     197 -89.9395     198 -89.9418     199 -89.9410     200 -89.9367
     201 -89.9388     202 -89.9396     203 -89.9336     204 -89.9322     205 -89.9374
     206 -89.9381     207 -89.9390     208 -89.9415     209 -89.9418     210 -89.9385
     211 -89.9325     212 -89.9397     213 -89.9364     214 -89.9333     215 -89.9397
     216 -89.9417



 E-fermi :   1.2058     XC(G=0): -10.3039     alpha+bet : -9.3218

 Fermi energy:         1.2058277216

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7060      1.00000
      2     -19.5554      1.00000
      3     -19.5486      1.00000
      4     -19.5363      1.00000
      5     -19.5328      1.00000
      6     -19.4598      1.00000
      7     -19.4598      1.00000
      8     -19.4139      1.00000
      9     -19.4072      1.00000
     10     -19.4051      1.00000
     11     -19.4048      1.00000
     12     -19.4043      1.00000
     13     -19.4021      1.00000
     14     -19.3874      1.00000
     15     -19.3873      1.00000
     16     -19.3795      1.00000
     17     -19.3795      1.00000
     18     -19.3415      1.00000
     19     -19.3412      1.00000
     20     -19.3208      1.00000
     21     -19.3205      1.00000
     22     -19.3120      1.00000
     23     -19.3116      1.00000
     24     -19.2812      1.00000
     25     -19.2808      1.00000
     26     -19.2742      1.00000
     27     -19.2738      1.00000
     28     -19.2619      1.00000
     29     -19.2586      1.00000
     30     -19.2573      1.00000
     31     -19.2509      1.00000
     32     -19.2444      1.00000
     33     -19.2387      1.00000
     34     -19.2354      1.00000
     35     -19.2333      1.00000
     36     -19.1907      1.00000
     37     -18.3663      1.00000
     38     -18.3643      1.00000
     39     -18.3636      1.00000
     40     -18.3616      1.00000
     41     -18.3608      1.00000
     42     -18.3602      1.00000
     43     -18.3006      1.00000
     44     -18.2921      1.00000
     45     -18.2921      1.00000
     46     -18.2899      1.00000
     47     -18.2897      1.00000
     48     -18.2873      1.00000
     49     -18.2871      1.00000
     50     -18.2856      1.00000
     51     -18.2852      1.00000
     52     -18.2669      1.00000
     53     -18.2666      1.00000
     54     -18.2656      1.00000
     55     -18.2654      1.00000
     56     -18.2531      1.00000
     57     -18.2515      1.00000
     58     -18.2264      1.00000
     59     -18.2261      1.00000
     60     -18.2158      1.00000
     61     -18.2142      1.00000
     62     -18.2137      1.00000
     63     -18.2128      1.00000
     64     -18.1767      1.00000
     65     -18.1764      1.00000
     66     -18.1552      1.00000
     67     -18.1552      1.00000
     68     -18.1174      1.00000
     69     -18.1129      1.00000
     70     -18.0887      1.00000
     71     -18.0859      1.00000
     72     -18.0820      1.00000
     73     -18.0818      1.00000
     74     -18.0613      1.00000
     75     -18.0611      1.00000
     76     -18.0591      1.00000
     77     -18.0589      1.00000
     78     -18.0462      1.00000
     79     -18.0300      1.00000
     80     -18.0228      1.00000
     81     -18.0219      1.00000
     82     -18.0152      1.00000
     83     -18.0144      1.00000
     84     -18.0144      1.00000
     85     -18.0144      1.00000
     86     -18.0075      1.00000
     87     -18.0061      1.00000
     88     -18.0055      1.00000
     89     -18.0038      1.00000
     90     -17.9969      1.00000
     91     -17.9966      1.00000
     92     -17.9949      1.00000
     93     -17.9944      1.00000
     94     -17.9924      1.00000
     95     -17.9922      1.00000
     96     -17.9874      1.00000
     97     -17.9866      1.00000
     98     -17.9829      1.00000
     99     -17.9824      1.00000
    100     -17.9812      1.00000
    101     -17.9797      1.00000
    102     -17.9793      1.00000
    103     -17.9750      1.00000
    104     -17.9749      1.00000
    105     -17.9695      1.00000
    106     -17.9693      1.00000
    107     -17.9690      1.00000
    108     -17.9681      1.00000
    109     -17.9673      1.00000
    110     -17.9673      1.00000
    111     -17.9655      1.00000
    112     -17.9653      1.00000
    113     -17.9530      1.00000
    114     -17.9519      1.00000
    115     -17.9487      1.00000
    116     -17.9460      1.00000
    117     -17.9451      1.00000
    118     -17.9447      1.00000
    119     -17.9285      1.00000
    120     -17.9283      1.00000
    121     -17.9256      1.00000
    122     -17.9255      1.00000
    123     -17.9249      1.00000
    124     -17.9229      1.00000
    125     -17.9198      1.00000
    126     -17.9197      1.00000
    127     -17.9182      1.00000
    128     -17.9159      1.00000
    129     -17.9157      1.00000
    130     -17.9144      1.00000
    131     -17.9142      1.00000
    132     -17.9137      1.00000
    133     -17.9104      1.00000
    134     -17.9037      1.00000
    135     -17.8998      1.00000
    136     -17.8958      1.00000
    137     -17.8957      1.00000
    138     -17.8930      1.00000
    139     -17.8928      1.00000
    140     -17.8879      1.00000
    141     -17.8879      1.00000
    142     -17.8832      1.00000
    143     -17.8804      1.00000
    144     -17.8476      1.00000
    145      -6.8976      1.00000
    146      -6.8948      1.00000
    147      -6.8409      1.00000
    148      -6.8396      1.00000
    149      -6.8358      1.00000
    150      -6.8338      1.00000
    151      -6.8336      1.00000
    152      -6.7786      1.00000
    153      -6.7747      1.00000
    154      -6.7737      1.00000
    155      -6.7725      1.00000
    156      -6.7436      1.00000
    157      -6.7434      1.00000
    158      -6.7263      1.00000
    159      -6.7262      1.00000
    160      -6.7247      1.00000
    161      -6.7246      1.00000
    162      -6.7202      1.00000
    163      -6.7185      1.00000
    164      -6.7183      1.00000
    165      -6.7170      1.00000
    166      -6.7105      1.00000
    167      -6.7062      1.00000
    168      -6.6928      1.00000
    169      -6.6739      1.00000
    170      -6.6735      1.00000
    171      -6.6711      1.00000
    172      -6.6709      1.00000
    173      -6.6641      1.00000
    174      -6.6640      1.00000
    175      -6.5854      1.00000
    176      -6.5852      1.00000
    177      -6.5790      1.00000
    178      -6.5789      1.00000
    179      -6.5754      1.00000
    180      -6.5746      1.00000
    181      -5.7006      1.00000
    182      -5.7005      1.00000
    183      -5.6992      1.00000
    184      -5.6990      1.00000
    185      -5.6230      1.00000
    186      -5.6200      1.00000
    187      -5.5738      1.00000
    188      -5.5700      1.00000
    189      -5.5693      1.00000
    190      -5.5680      1.00000
    191      -5.5323      1.00000
    192      -5.5322      1.00000
    193      -5.4867      1.00000
    194      -5.4866      1.00000
    195      -5.4828      1.00000
    196      -5.4827      1.00000
    197      -5.4798      1.00000
    198      -5.4778      1.00000
    199      -5.4749      1.00000
    200      -5.4733      1.00000
    201      -5.4447      1.00000
    202      -5.4446      1.00000
    203      -5.4403      1.00000
    204      -5.4401      1.00000
    205      -5.4352      1.00000
    206      -5.4351      1.00000
    207      -5.4340      1.00000
    208      -5.4336      1.00000
    209      -5.4329      1.00000
    210      -5.4316      1.00000
    211      -5.4315      1.00000
    212      -5.4304      1.00000
    213      -5.4287      1.00000
    214      -5.4159      1.00000
    215      -5.4144      1.00000
    216      -5.4142      1.00000
    217      -5.4131      1.00000
    218      -5.4126      1.00000
    219      -5.4125      1.00000
    220      -5.3825      1.00000
    221      -5.3707      1.00000
    222      -5.3706      1.00000
    223      -5.3694      1.00000
    224      -5.3692      1.00000
    225      -5.3421      1.00000
    226      -5.3418      1.00000
    227      -5.3164      1.00000
    228      -5.3142      1.00000
    229      -5.3141      1.00000
    230      -5.3122      1.00000
    231      -5.3053      1.00000
    232      -5.2984      1.00000
    233      -5.2032      1.00000
    234      -5.1970      1.00000
    235      -5.1959      1.00000
    236      -5.1900      1.00000
    237      -5.1891      1.00000
    238      -5.1807      1.00000
    239      -5.1805      1.00000
    240      -5.1797      1.00000
    241      -5.1796      1.00000
    242      -5.1315      1.00000
    243      -5.1314      1.00000
    244      -5.1278      1.00000
    245      -5.1278      1.00000
    246      -5.1054      1.00000
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    846      11.3044      0.00000
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    850      11.3185      0.00000
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    852      11.3367      0.00000
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    855      11.4244      0.00000
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    893      12.1804      0.00000
    894      12.2738      0.00000
    895      12.2741      0.00000
    896      12.2791      0.00000
 Fermi energy:         1.2058277216

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4693      1.00000
      2     -19.3147      1.00000
      3     -19.3074      1.00000
      4     -19.2973      1.00000
      5     -19.2940      1.00000
      6     -19.2169      1.00000
      7     -19.2169      1.00000
      8     -19.1703      1.00000
      9     -19.1643      1.00000
     10     -19.1640      1.00000
     11     -19.1640      1.00000
     12     -19.1604      1.00000
     13     -19.1582      1.00000
     14     -19.1382      1.00000
     15     -19.1381      1.00000
     16     -19.1297      1.00000
     17     -19.1296      1.00000
     18     -19.0992      1.00000
     19     -19.0988      1.00000
     20     -19.0741      1.00000
     21     -19.0737      1.00000
     22     -19.0646      1.00000
     23     -19.0643      1.00000
     24     -19.0321      1.00000
     25     -19.0317      1.00000
     26     -19.0244      1.00000
     27     -19.0240      1.00000
     28     -19.0113      1.00000
     29     -19.0087      1.00000
     30     -18.9974      1.00000
     31     -18.9885      1.00000
     32     -18.9881      1.00000
     33     -18.9826      1.00000
     34     -18.9785      1.00000
     35     -18.9763      1.00000
     36     -18.9352      1.00000
     37     -18.1911      1.00000
     38     -18.1887      1.00000
     39     -18.1602      1.00000
     40     -18.1577      1.00000
     41     -18.1568      1.00000
     42     -18.1561      1.00000
     43     -18.0764      1.00000
     44     -18.0761      1.00000
     45     -18.0733      1.00000
     46     -18.0731      1.00000
     47     -18.0731      1.00000
     48     -18.0638      1.00000
     49     -18.0636      1.00000
     50     -18.0609      1.00000
     51     -18.0608      1.00000
     52     -18.0500      1.00000
     53     -18.0499      1.00000
     54     -18.0489      1.00000
     55     -18.0487      1.00000
     56     -18.0046      1.00000
     57     -18.0027      1.00000
     58     -17.9789      1.00000
     59     -17.9786      1.00000
     60     -17.9769      1.00000
     61     -17.9764      1.00000
     62     -17.9655      1.00000
     63     -17.9652      1.00000
     64     -17.9288      1.00000
     65     -17.9288      1.00000
     66     -17.9094      1.00000
     67     -17.9091      1.00000
     68     -17.8766      1.00000
     69     -17.8760      1.00000
     70     -17.8711      1.00000
     71     -17.8686      1.00000
     72     -17.8459      1.00000
     73     -17.8168      1.00000
     74     -17.8165      1.00000
     75     -17.7618      1.00000
     76     -17.7616      1.00000
     77     -17.7601      1.00000
     78     -17.7599      1.00000
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     80     -17.7442      1.00000
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     82     -17.7428      1.00000
     83     -17.7414      1.00000
     84     -17.7359      1.00000
     85     -17.7358      1.00000
     86     -17.7223      1.00000
     87     -17.7222      1.00000
     88     -17.7186      1.00000
     89     -17.7182      1.00000
     90     -17.7170      1.00000
     91     -17.7165      1.00000
     92     -17.6979      1.00000
     93     -17.6977      1.00000
     94     -17.6958      1.00000
     95     -17.6956      1.00000
     96     -17.6767      1.00000
     97     -17.6765      1.00000
     98     -17.6693      1.00000
     99     -17.6691      1.00000
    100     -17.6648      1.00000
    101     -17.6637      1.00000
    102     -17.6603      1.00000
    103     -17.6579      1.00000
    104     -17.6575      1.00000
    105     -17.6574      1.00000
    106     -17.6501      1.00000
    107     -17.6494      1.00000
    108     -17.6436      1.00000
    109     -17.6385      1.00000
    110     -17.6384      1.00000
    111     -17.6375      1.00000
    112     -17.6372      1.00000
    113     -17.6267      1.00000
    114     -17.6251      1.00000
    115     -17.6246      1.00000
    116     -17.6237      1.00000
    117     -17.6104      1.00000
    118     -17.6093      1.00000
    119     -17.5996      1.00000
    120     -17.5992      1.00000
    121     -17.5976      1.00000
    122     -17.5972      1.00000
    123     -17.5971      1.00000
    124     -17.5963      1.00000
    125     -17.5945      1.00000
    126     -17.5944      1.00000
    127     -17.5935      1.00000
    128     -17.5910      1.00000
    129     -17.5907      1.00000
    130     -17.5896      1.00000
    131     -17.5892      1.00000
    132     -17.5845      1.00000
    133     -17.5815      1.00000
    134     -17.5776      1.00000
    135     -17.5773      1.00000
    136     -17.5549      1.00000
    137     -17.5548      1.00000
    138     -17.5521      1.00000
    139     -17.5520      1.00000
    140     -17.5464      1.00000
    141     -17.5464      1.00000
    142     -17.5321      1.00000
    143     -17.5291      1.00000
    144     -17.4946      1.00000
    145      -6.3465      1.00000
    146      -6.3440      1.00000
    147      -6.3036      1.00000
    148      -6.2431      1.00000
    149      -6.2401      1.00000
    150      -6.2142      1.00000
    151      -6.2140      1.00000
    152      -6.1897      1.00000
    153      -6.1895      1.00000
    154      -6.1559      1.00000
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    156      -6.1504      1.00000
    157      -6.1499      1.00000
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    159      -6.1218      1.00000
    160      -6.1218      1.00000
    161      -6.1073      1.00000
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    163      -6.0954      1.00000
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    165      -6.0879      1.00000
    166      -6.0867      1.00000
    167      -6.0475      1.00000
    168      -6.0474      1.00000
    169      -6.0442      1.00000
    170      -6.0440      1.00000
    171      -6.0263      1.00000
    172      -6.0175      1.00000
    173      -6.0171      1.00000
    174      -6.0171      1.00000
    175      -6.0126      1.00000
    176      -6.0124      1.00000
    177      -5.9591      1.00000
    178      -5.9591      1.00000
    179      -5.9523      1.00000
    180      -5.9522      1.00000
    181      -4.8831      1.00000
    182      -4.8195      1.00000
    183      -4.8169      1.00000
    184      -4.7273      1.00000
    185      -4.7273      1.00000
    186      -4.7045      1.00000
    187      -4.7043      1.00000
    188      -4.7025      1.00000
    189      -4.7020      1.00000
    190      -4.6993      1.00000
    191      -4.6991      1.00000
    192      -4.6979      1.00000
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    194      -4.6842      1.00000
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    196      -4.6786      1.00000
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    198      -4.6398      1.00000
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    200      -4.6147      1.00000
    201      -4.6144      1.00000
    202      -4.6077      1.00000
    203      -4.6056      1.00000
    204      -4.5626      1.00000
    205      -4.5612      1.00000
    206      -4.5602      1.00000
    207      -4.5598      1.00000
    208      -4.5596      1.00000
    209      -4.5579      1.00000
    210      -4.5566      1.00000
    211      -4.5563      1.00000
    212      -4.5408      1.00000
    213      -4.5327      1.00000
    214      -4.5325      1.00000
    215      -4.4898      1.00000
    216      -4.4876      1.00000
    217      -4.4223      1.00000
    218      -4.4221      1.00000
    219      -4.4195      1.00000
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    221      -4.4161      1.00000
    222      -4.4156      1.00000
    223      -4.4012      1.00000
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    225      -4.3989      1.00000
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    227      -4.3078      1.00000
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    529      -0.4339      1.00000
    530      -0.4331      1.00000
    531      -0.4330      1.00000
    532      -0.3734      1.00000
    533      -0.3399      1.00000
    534      -0.3385      1.00000
    535      -0.3335      1.00000
    536      -0.3326      1.00000
    537      -0.3158      1.00000
    538      -0.3148      1.00000
    539      -0.3138      1.00000
    540      -0.3136      1.00000
    541      -0.3108      1.00000
    542      -0.3108      1.00000
    543      -0.2887      1.00000
    544      -0.2871      1.00000
    545      -0.2645      1.00000
    546      -0.2635      1.00000
    547      -0.2635      1.00000
    548      -0.2630      1.00000
    549      -0.1741      1.00000
    550      -0.1739      1.00000
    551      -0.1731      1.00000
    552      -0.1729      1.00000
    553      -0.1407      1.00000
    554      -0.1398      1.00000
    555      -0.1354      1.00000
    556      -0.1350      1.00000
    557      -0.1338      1.00000
    558      -0.1334      1.00000
    559      -0.1321      1.00000
    560      -0.0766      1.00000
    561      -0.0666      1.00000
    562      -0.0430      1.00000
    563      -0.0405      1.00000
    564      -0.0354      1.00000
    565      -0.0349      1.00000
    566      -0.0297      1.00000
    567      -0.0296      1.00000
    568      -0.0258      1.00000
    569      -0.0256      1.00000
    570      -0.0131      1.00000
    571       0.0133      1.00000
    572       0.0136      1.00000
    573       0.0303      1.00000
    574       0.0314      1.00000
    575       0.0990      1.00000
    576       0.0991      1.00000
    577       2.6390      0.00000
    578       2.6391      0.00000
    579       2.6401      0.00000
    580       2.6407      0.00000
    581       2.6598      0.00000
    582       2.6599      0.00000
    583       2.6612      0.00000
    584       2.6614      0.00000
    585       2.6655      0.00000
    586       2.6660      0.00000
    587       2.6740      0.00000
    588       2.6751      0.00000
    589       2.6757      0.00000
    590       2.6770      0.00000
    591       2.6805      0.00000
    592       2.6814      0.00000
    593       2.6830      0.00000
    594       2.6833      0.00000
    595       2.6880      0.00000
    596       2.6890      0.00000
    597       2.7095      0.00000
    598       2.7101      0.00000
    599       2.7102      0.00000
    600       2.7128      0.00000
    601       2.7129      0.00000
    602       2.7136      0.00000
    603       2.7139      0.00000
    604       2.7145      0.00000
    605       2.7146      0.00000
    606       2.7161      0.00000
    607       2.7162      0.00000
    608       2.7451      0.00000
    609       2.7451      0.00000
    610       2.7551      0.00000
    611       2.7573      0.00000
    612       2.7661      0.00000
    613       2.7855      0.00000
    614       2.7856      0.00000
    615       2.7959      0.00000
    616       2.7960      0.00000
    617       2.7972      0.00000
    618       2.7973      0.00000
    619       2.8891      0.00000
    620       2.8895      0.00000
    621       2.8898      0.00000
    622       2.8902      0.00000
    623       2.9202      0.00000
    624       2.9215      0.00000
    625       2.9510      0.00000
    626       2.9515      0.00000
    627       2.9516      0.00000
    628       2.9526      0.00000
    629       2.9556      0.00000
    630       2.9560      0.00000
    631       2.9610      0.00000
    632       3.0146      0.00000
    633       3.0146      0.00000
    634       3.0168      0.00000
    635       3.0169      0.00000
    636       3.0231      0.00000
    637       3.0239      0.00000
    638       3.0268      0.00000
    639       3.0270      0.00000
    640       3.0281      0.00000
    641       3.0282      0.00000
    642       3.0380      0.00000
    643       3.0380      0.00000
    644       3.0492      0.00000
    645       3.0536      0.00000
    646       3.1106      0.00000
    647       3.1600      0.00000
    648       3.1602      0.00000
    649       3.2285      0.00000
    650       3.2928      0.00000
    651       3.2930      0.00000
    652       3.2996      0.00000
    653       3.3020      0.00000
    654       3.3207      0.00000
    655       3.3208      0.00000
    656       3.3252      0.00000
    657       3.3253      0.00000
    658       3.3295      0.00000
    659       3.3296      0.00000
    660       3.3843      0.00000
    661       3.3845      0.00000
    662       3.3872      0.00000
    663       3.3873      0.00000
    664       3.3879      0.00000
    665       3.3886      0.00000
    666       3.3888      0.00000
    667       3.3888      0.00000
    668       3.3895      0.00000
    669       3.3897      0.00000
    670       3.4050      0.00000
    671       3.4262      0.00000
    672       3.4267      0.00000
    673       3.4326      0.00000
    674       3.4332      0.00000
    675       3.4357      0.00000
    676       3.4359      0.00000
    677       3.4569      0.00000
    678       3.4571      0.00000
    679       3.4585      0.00000
    680       3.4586      0.00000
    681       3.4620      0.00000
    682       3.4645      0.00000
    683       3.4679      0.00000
    684       3.4688      0.00000
    685       3.4691      0.00000
    686       3.4701      0.00000
    687       3.4702      0.00000
    688       3.4828      0.00000
    689       3.4829      0.00000
    690       3.4855      0.00000
    691       3.4855      0.00000
    692       3.4914      0.00000
    693       3.4915      0.00000
    694       3.5375      0.00000
    695       3.5405      0.00000
    696       3.5433      0.00000
    697       3.5712      0.00000
    698       3.5713      0.00000
    699       3.5726      0.00000
    700       3.5727      0.00000
    701       3.5767      0.00000
    702       3.5768      0.00000
    703       3.5980      0.00000
    704       3.5986      0.00000
    705       3.5999      0.00000
    706       3.6003      0.00000
    707       3.6032      0.00000
    708       3.6035      0.00000
    709       3.6237      0.00000
    710       3.6237      0.00000
    711       3.6250      0.00000
    712       3.6250      0.00000
    713       3.6368      0.00000
    714       3.6373      0.00000
    715       3.6992      0.00000
    716       3.7000      0.00000
    717       3.7006      0.00000
    718       3.7009      0.00000
    719       3.7167      0.00000
    720       3.7167      0.00000
    721       3.7200      0.00000
    722       3.7202      0.00000
    723       3.7211      0.00000
    724       3.7214      0.00000
    725       3.7614      0.00000
    726       3.7616      0.00000
    727       3.7728      0.00000
    728       3.7739      0.00000
    729       3.7745      0.00000
    730       3.7750      0.00000
    731       3.7781      0.00000
    732       3.7782      0.00000
    733       3.7830      0.00000
    734       3.7831      0.00000
    735       3.7887      0.00000
    736       3.7888      0.00000
    737       3.7918      0.00000
    738       3.7921      0.00000
    739       3.8267      0.00000
    740       3.8269      0.00000
    741       3.8329      0.00000
    742       3.8336      0.00000
    743       3.8337      0.00000
    744       3.8349      0.00000
    745       3.8412      0.00000
    746       3.8413      0.00000
    747       3.8457      0.00000
    748       3.8460      0.00000
    749       3.8780      0.00000
    750       3.8785      0.00000
    751       3.9276      0.00000
    752       3.9277      0.00000
    753       3.9293      0.00000
    754       3.9301      0.00000
    755       3.9309      0.00000
    756       3.9907      0.00000
    757       6.9979      0.00000
    758       8.0540      0.00000
    759       8.0558      0.00000
    760       8.1447      0.00000
    761       8.1466      0.00000
    762       8.7615      0.00000
    763       8.7616      0.00000
    764       8.9491      0.00000
    765       8.9532      0.00000
    766       8.9542      0.00000
    767       8.9545      0.00000
    768       9.2205      0.00000
    769       9.2205      0.00000
    770       9.3948      0.00000
    771       9.3950      0.00000
    772       9.3983      0.00000
    773       9.3984      0.00000
    774       9.5477      0.00000
    775       9.5478      0.00000
    776       9.7438      0.00000
    777       9.7441      0.00000
    778       9.7465      0.00000
    779       9.7466      0.00000
    780       9.9606      0.00000
    781       9.9606      0.00000
    782       9.9638      0.00000
    783       9.9641      0.00000
    784      10.0605      0.00000
    785      10.0672      0.00000
    786      10.0974      0.00000
    787      10.0992      0.00000
    788      10.2663      0.00000
    789      10.2670      0.00000
    790      10.2682      0.00000
    791      10.2726      0.00000
    792      10.5751      0.00000
    793      10.5767      0.00000
    794      10.5811      0.00000
    795      10.5829      0.00000
    796      10.9404      0.00000
    797      10.9407      0.00000
    798      10.9428      0.00000
    799      10.9429      0.00000
    800      10.9511      0.00000
    801      11.0307      0.00000
    802      11.0318      0.00000
    803      11.0499      0.00000
    804      11.0512      0.00000
    805      11.0513      0.00000
    806      11.0548      0.00000
    807      11.0751      0.00000
    808      11.0752      0.00000
    809      11.0846      0.00000
    810      11.0847      0.00000
    811      11.1016      0.00000
    812      11.1018      0.00000
    813      11.1114      0.00000
    814      11.1117      0.00000
    815      11.1277      0.00000
    816      11.1327      0.00000
    817      11.1614      0.00000
    818      11.1629      0.00000
    819      11.2757      0.00000
    820      11.2787      0.00000
    821      11.2851      0.00000
    822      11.2870      0.00000
    823      11.3309      0.00000
    824      11.3483      0.00000
    825      11.3485      0.00000
    826      11.3832      0.00000
    827      11.3835      0.00000
    828      11.3870      0.00000
    829      11.3872      0.00000
    830      11.4000      0.00000
    831      11.4001      0.00000
    832      11.4380      0.00000
    833      11.4396      0.00000
    834      11.4403      0.00000
    835      11.4414      0.00000
    836      11.5704      0.00000
    837      11.5706      0.00000
    838      11.6074      0.00000
    839      11.6099      0.00000
    840      11.6446      0.00000
    841      11.6448      0.00000
    842      11.6472      0.00000
    843      11.6475      0.00000
    844      11.6775      0.00000
    845      11.6777      0.00000
    846      11.6833      0.00000
    847      11.6859      0.00000
    848      11.6904      0.00000
    849      11.6923      0.00000
    850      11.7462      0.00000
    851      11.7465      0.00000
    852      11.7687      0.00000
    853      11.7689      0.00000
    854      11.7934      0.00000
    855      11.8061      0.00000
    856      11.8065      0.00000
    857      11.8096      0.00000
    858      11.8098      0.00000
    859      11.8208      0.00000
    860      11.8238      0.00000
    861      11.8548      0.00000
    862      11.8552      0.00000
    863      11.8600      0.00000
    864      11.8602      0.00000
    865      11.8785      0.00000
    866      11.8795      0.00000
    867      11.9197      0.00000
    868      11.9211      0.00000
    869      11.9213      0.00000
    870      11.9224      0.00000
    871      11.9876      0.00000
    872      12.0089      0.00000
    873      12.0094      0.00000
    874      12.0626      0.00000
    875      12.0654      0.00000
    876      12.2000      0.00000
    877      12.2102      0.00000
    878      12.2110      0.00000
    879      12.2280      0.00000
    880      12.2283      0.00000
    881      12.2297      0.00000
    882      12.2299      0.00000
    883      12.2332      0.00000
    884      12.2357      0.00000
    885      12.2846      0.00000
    886      12.2847      0.00000
    887      12.4361      0.00000
    888      12.5138      0.00000
    889      12.5141      0.00000
    890      12.5197      0.00000
    891      12.5339      0.00000
    892      12.5539      0.00000
    893      12.5585      0.00000
    894      12.5610      0.00000
    895      12.6007      0.00000
    896      12.6090      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.683  -0.064  -0.101  -0.048  -0.149 -11.073  -0.061  -0.097
 -0.064 -10.958   0.034  -0.123  -0.025  -0.061 -11.340   0.033
 -0.101   0.034 -10.500   0.040   0.139  -0.097   0.033 -10.896
 -0.048  -0.123   0.040 -10.709   0.050  -0.047  -0.119   0.039
 -0.149  -0.025   0.139   0.050 -10.650  -0.144  -0.025   0.135
-11.073  -0.061  -0.097  -0.047  -0.144 -11.426  -0.059  -0.094
 -0.061 -11.340   0.033  -0.119  -0.025  -0.059 -11.683   0.032
 -0.097   0.033 -10.896   0.039   0.135  -0.094   0.032 -11.255
 -0.047  -0.119   0.039 -11.099   0.049  -0.045  -0.116   0.038
 -0.144  -0.025   0.135   0.049 -11.042  -0.139  -0.024   0.130
 -0.001  -0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.007   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.038   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.048
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.011   0.047   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.693   0.028   0.222   0.105   0.094  -8.190   0.027   0.215
  0.028  -7.545  -0.031   0.005   0.025   0.027  -8.046  -0.030
  0.222  -0.031  -7.885  -0.007  -0.235   0.215  -0.030  -8.376
  0.105   0.005  -0.007  -7.589  -0.123   0.102   0.005  -0.007
  0.094   0.025  -0.235  -0.123  -7.702   0.091   0.025  -0.227
 -8.190   0.027   0.215   0.102   0.091  -8.644   0.027   0.208
  0.027  -8.046  -0.030   0.005   0.025   0.027  -8.505  -0.029
  0.215  -0.030  -8.376  -0.007  -0.227   0.208  -0.029  -8.825
  0.102   0.005  -0.007  -8.089  -0.119   0.098   0.005  -0.006
  0.091   0.025  -0.227  -0.119  -8.198   0.088   0.024  -0.220
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.111  -0.030   0.008   0.047  -0.121   0.111  -0.030   0.009
 -0.008   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.035  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.014  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.977  -0.254   2.052  -1.583   1.806  -9.323   0.308  -1.304   1.891  -1.195  -0.689   0.114  -0.700  -0.186  -0.981   0.107
 -0.254  10.812   0.365   0.023  -1.910   0.306  -8.504  -0.418   0.051   1.991   0.186  -0.036   0.778  -0.290  -0.036  -0.115
  2.052   0.365   9.138  -2.090  -2.460  -1.302  -0.419  -8.197   1.782   1.632   0.101  -0.067   0.007  -1.292  -0.123   0.012
 -1.583   0.023  -2.090  10.086   0.556   1.892   0.048   1.779  -7.987  -0.835  -0.503   0.047   0.030   0.515   0.742  -0.006
  1.806  -1.910  -2.460   0.556   9.938  -1.196   1.988   1.637  -0.832  -8.396   0.701  -0.075  -1.042   0.226   0.253   0.165
 -9.323   0.306  -1.302   1.892  -1.196   8.935  -0.369   0.636  -2.201   0.683   0.737  -0.141   0.714   0.171   1.084  -0.106
  0.308  -8.504  -0.419   0.048   1.988  -0.369   7.515   0.482  -0.128  -2.086  -0.192   0.042  -0.813   0.311   0.049   0.128
 -1.304  -0.418  -8.197   1.779   1.637   0.636   0.482   8.441  -1.556  -0.886  -0.116   0.064   0.023   1.415   0.031  -0.013
  1.891   0.051   1.782  -7.987  -0.832  -2.201  -0.128  -1.556   7.181   1.120   0.548  -0.074  -0.017  -0.547  -0.802   0.002
 -1.195   1.991   1.632  -0.835  -8.396   0.683  -2.086  -0.886   1.120   8.094  -0.801   0.111   1.108  -0.198  -0.342  -0.184
 -0.689   0.186   0.101  -0.503   0.701   0.737  -0.192  -0.116   0.548  -0.801   3.294  -0.615   0.080   0.039  -0.070  -0.017
  0.114  -0.036  -0.067   0.047  -0.075  -0.141   0.042   0.064  -0.074   0.111  -0.615   0.143  -0.018  -0.004   0.012   0.004
 -0.700   0.778   0.007   0.030  -1.042   0.714  -0.813   0.023  -0.017   1.108   0.080  -0.018   0.623  -0.023   0.074  -0.103
 -0.186  -0.290  -1.292   0.515   0.226   0.171   0.311   1.415  -0.547  -0.198   0.039  -0.004  -0.023   0.509   0.066   0.004
 -0.981  -0.036  -0.123   0.742   0.253   1.084   0.049   0.031  -0.802  -0.342  -0.070   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.115   0.012  -0.006   0.165  -0.106   0.128  -0.013   0.002  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.208  -0.055  -0.017  -0.008  -0.048  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.086  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.046  -0.190   0.001   0.024   0.137   0.068   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.694  -0.009   2.711  -0.258   2.482  -5.105   0.034  -2.088   0.293  -1.974   0.012  -0.037  -0.317  -0.185  -0.196   0.035
 -0.009   9.217   0.088   0.174  -0.871   0.031  -6.243  -0.092  -0.123   0.750  -0.003   0.004   0.275  -0.106  -0.060  -0.015
  2.711   0.088   5.181  -1.966  -3.032  -2.094  -0.099  -3.171   1.622   2.329  -0.076  -0.024   0.027  -0.335  -0.216   0.006
 -0.258   0.174  -1.966   8.204  -0.100   0.297  -0.125   1.616  -5.445  -0.013  -0.084  -0.041   0.013   0.275   0.207  -0.006
  2.482  -0.871  -3.032  -0.100   6.969  -1.980   0.746   2.332  -0.007  -4.520   0.054   0.067  -0.342   0.181  -0.039   0.023
 -5.105   0.031  -2.094   0.297  -1.980   3.253  -0.039   1.643  -0.253   1.563  -0.024   0.030   0.227   0.139   0.120  -0.025
  0.034  -6.243  -0.099  -0.125   0.746  -0.039   4.124   0.081   0.087  -0.607   0.006  -0.003  -0.194   0.073   0.041   0.011
 -2.088  -0.092  -3.171   1.616   2.332   1.643   0.081   1.742  -1.297  -1.831   0.058   0.015  -0.027   0.217   0.184  -0.005
  0.293  -0.123   1.622  -5.445  -0.007  -0.253   0.087  -1.297   3.524   0.024   0.045   0.030  -0.012  -0.198  -0.140   0.005
 -1.974   0.750   2.329  -0.013  -4.520   1.563  -0.607  -1.831   0.024   2.793  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.012  -0.003  -0.076  -0.084   0.054  -0.024   0.006   0.058   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.041   0.067   0.030  -0.003   0.015   0.030  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.275   0.027   0.013  -0.342   0.227  -0.194  -0.027  -0.012   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.335   0.275   0.181   0.139   0.073   0.217  -0.198  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.196  -0.060  -0.216   0.207  -0.039   0.120   0.041   0.184  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.313
    2        0.503   0.794   6.019   7.316
    3        0.503   0.794   6.019   7.316
    4        0.503   0.794   6.019   7.316
    5        0.502   0.792   6.017   7.312
    6        0.503   0.793   6.017   7.313
    7        0.503   0.794   6.019   7.317
    8        0.504   0.795   6.020   7.318
    9        0.503   0.793   6.018   7.315
   10        0.504   0.795   6.020   7.319
   11        0.504   0.795   6.020   7.319
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.019   7.316
   14        0.502   0.792   6.017   7.312
   15        0.503   0.793   6.018   7.314
   16        0.503   0.793   6.018   7.313
   17        0.503   0.794   6.019   7.316
   18        0.503   0.794   6.019   7.317
   19        0.503   0.793   6.018   7.313
   20        0.503   0.794   6.019   7.316
   21        0.503   0.794   6.019   7.316
   22        0.503   0.794   6.019   7.316
   23        0.502   0.792   6.017   7.312
   24        0.503   0.793   6.017   7.313
   25        0.503   0.795   6.019   7.317
   26        0.504   0.795   6.020   7.318
   27        0.503   0.793   6.018   7.314
   28        0.504   0.795   6.020   7.318
   29        0.504   0.795   6.020   7.319
   30        0.503   0.793   6.018   7.314
   31        0.503   0.794   6.019   7.316
   32        0.502   0.792   6.017   7.312
   33        0.503   0.793   6.018   7.314
   34        0.503   0.792   6.017   7.312
   35        0.503   0.794   6.019   7.317
   36        0.503   0.794   6.019   7.316
   37        1.599   3.542   0.000   5.141
   38        1.600   3.541   0.000   5.141
   39        1.599   3.543   0.000   5.143
   40        1.600   3.540   0.000   5.140
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.543   0.000   5.142
   46        1.600   3.540   0.000   5.140
   47        1.599   3.543   0.000   5.142
   48        1.600   3.540   0.000   5.140
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.543   0.000   5.142
   54        1.600   3.541   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.541   0.000   5.141
   57        1.598   3.562   0.000   5.159
   58        1.598   3.562   0.000   5.159
   59        1.598   3.561   0.000   5.158
   60        1.598   3.563   0.000   5.160
   61        1.599   3.543   0.000   5.143
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.159
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.562   0.000   5.160
   69        1.599   3.543   0.000   5.142
   70        1.600   3.540   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.563   0.000   5.160
   75        1.598   3.562   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.540   0.000   5.140
   81        1.598   3.563   0.000   5.160
   82        1.598   3.562   0.000   5.159
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.540   0.000   5.140
   87        1.599   3.543   0.000   5.142
   88        1.600   3.541   0.000   5.141
   89        1.598   3.562   0.000   5.159
   90        1.598   3.563   0.000   5.161
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.158
   93        1.599   3.543   0.000   5.143
   94        1.600   3.541   0.000   5.141
   95        1.599   3.543   0.000   5.142
   96        1.600   3.541   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.159
   99        1.598   3.563   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.543   0.000   5.142
  102        1.600   3.540   0.000   5.140
  103        1.599   3.542   0.000   5.141
  104        1.600   3.540   0.000   5.140
  105        1.598   3.562   0.000   5.160
  106        1.598   3.564   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.542   0.000   5.141
  110        1.600   3.541   0.000   5.141
  111        1.599   3.543   0.000   5.143
  112        1.600   3.540   0.000   5.140
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.543   0.000   5.142
  118        1.600   3.540   0.000   5.140
  119        1.599   3.542   0.000   5.142
  120        1.600   3.540   0.000   5.140
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.543   0.000   5.142
  126        1.600   3.541   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.541   0.000   5.141
  129        1.598   3.562   0.000   5.159
  130        1.598   3.562   0.000   5.159
  131        1.598   3.561   0.000   5.158
  132        1.598   3.563   0.000   5.160
  133        1.599   3.543   0.000   5.143
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.159
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.562   0.000   5.160
  141        1.599   3.543   0.000   5.142
  142        1.600   3.540   0.000   5.140
  143        1.599   3.543   0.000   5.142
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.563   0.000   5.160
  147        1.598   3.562   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.142
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.143
  152        1.600   3.540   0.000   5.140
  153        1.598   3.563   0.000   5.160
  154        1.598   3.562   0.000   5.159
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.540   0.000   5.140
  159        1.599   3.543   0.000   5.142
  160        1.600   3.541   0.000   5.141
  161        1.598   3.562   0.000   5.159
  162        1.598   3.563   0.000   5.161
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.158
  165        1.599   3.543   0.000   5.143
  166        1.600   3.541   0.000   5.141
  167        1.599   3.543   0.000   5.142
  168        1.600   3.541   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.159
  171        1.598   3.563   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.543   0.000   5.142
  174        1.600   3.540   0.000   5.140
  175        1.599   3.542   0.000   5.141
  176        1.600   3.540   0.000   5.140
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.158
  181        0.658   1.018   0.000   1.676
  182        0.659   1.021   0.000   1.680
  183        0.659   1.019   0.000   1.677
  184        0.659   1.019   0.000   1.678
  185        0.659   1.020   0.000   1.679
  186        0.659   1.022   0.000   1.681
  187        0.659   1.020   0.000   1.679
  188        0.659   1.021   0.000   1.680
  189        0.659   1.020   0.000   1.679
  190        0.659   1.019   0.000   1.678
  191        0.659   1.019   0.000   1.678
  192        0.659   1.020   0.000   1.679
  193        0.659   1.022   0.000   1.681
  194        0.659   1.019   0.000   1.677
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.019   0.000   1.678
  198        0.658   1.018   0.000   1.676
  199        0.658   1.018   0.000   1.676
  200        0.659   1.021   0.000   1.680
  201        0.659   1.019   0.000   1.677
  202        0.659   1.019   0.000   1.678
  203        0.659   1.020   0.000   1.679
  204        0.659   1.022   0.000   1.681
  205        0.659   1.020   0.000   1.679
  206        0.659   1.021   0.000   1.680
  207        0.659   1.020   0.000   1.679
  208        0.659   1.019   0.000   1.678
  209        0.659   1.019   0.000   1.678
  210        0.659   1.020   0.000   1.679
  211        0.659   1.022   0.000   1.681
  212        0.659   1.019   0.000   1.677
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.019   0.000   1.678
  216        0.658   1.018   0.000   1.676
--------------------------------------------------
tot        272.021 576.759 216.6671065.447



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.215   3.305
    3        0.021   0.069   3.215   3.305
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.218   3.307
    6        0.021   0.069   3.217   3.307
    7        0.021   0.069   3.214   3.304
    8        0.021   0.069   3.214   3.304
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.214   3.303
   11        0.021   0.069   3.214   3.303
   12        0.021   0.069   3.216   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.218   3.307
   15        0.021   0.069   3.217   3.307
   16        0.021   0.069   3.216   3.306
   17        0.021   0.069   3.215   3.305
   18        0.021   0.069   3.215   3.304
   19        0.021   0.069   3.216   3.306
   20        0.021   0.069   3.215   3.305
   21        0.021   0.069   3.215   3.304
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.217   3.307
   24        0.021   0.069   3.218   3.307
   25        0.021   0.069   3.214   3.304
   26        0.021   0.069   3.214   3.304
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.214   3.303
   29        0.021   0.069   3.213   3.303
   30        0.021   0.069   3.216   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.217   3.307
   33        0.021   0.069   3.217   3.307
   34        0.021   0.069   3.216   3.306
   35        0.021   0.069   3.215   3.305
   36        0.021   0.069   3.215   3.304
   37        0.006   0.137   0.000   0.143
   38        0.006   0.118   0.000   0.124
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.132   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.143
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.044   0.000   0.053
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.136   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.119   0.000   0.125
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.132   0.000   0.144
   68        0.012   0.132   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.144
   77        0.006   0.137   0.000   0.143
   78        0.006   0.119   0.000   0.125
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.144
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.137   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.143
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.053
   98        0.009   0.044   0.000   0.053
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.143
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.131   0.000   0.143
  108        0.012   0.132   0.000   0.143
  109        0.006   0.137   0.000   0.143
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.132   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.143
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.044   0.000   0.053
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.136   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.119   0.000   0.125
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.144
  149        0.006   0.137   0.000   0.143
  150        0.006   0.119   0.000   0.125
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.144
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.124
  159        0.006   0.137   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.143
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.053
  170        0.009   0.044   0.000   0.053
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.143
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.131   0.000   0.143
  180        0.012   0.132   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.297  18.860 115.756 136.913

    CHARGE:  cpu time      0.1243: real time      0.1248
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0203: real time      1.0207
    STRESS:  cpu time      7.4296: real time      7.4351
    FORCOR:  cpu time      1.1224: real time      1.1230
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3261.18950  3261.18950  3261.18950
  Ewald  -23375.19946-17303.91720-19385.63876    -0.45033     0.14350  1367.75215
  Hartree  8114.24822 10869.35837 10144.07527    -0.28704     0.08014   648.92966
  E(xc)   -6626.46154 -6634.23112 -6631.03184    -0.00004     0.00097     2.65560
  Local   -3757.27123-12452.82213 -9695.40029     0.73651    -0.22261 -2055.00890
  n-local -2855.66104 -2776.53765 -2808.54309    -0.00607    -0.00201     1.96461
  augment  2455.25205  2406.36936  2426.07305    -0.00155    -0.00102    -4.30432
  Kinetic 22783.16444 22630.38780 22689.62715     0.00093    -0.00334    37.10926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73905    -0.20306     0.35100    -0.00760    -0.00437    -0.90194
  in kB      -0.44155    -0.12132     0.20971    -0.00454    -0.00261    -0.53887
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2681.66
      direct lattice vectors                 reciprocal lattice vectors
    11.350368864  0.000019870  0.466888382     0.088238544 -0.000000104 -0.003298482
     0.000021872 16.142325313  0.000076841    -0.000000096  0.061948944 -0.000000298
     0.547963700  0.000071266 14.658716943    -0.002810447 -0.000000321  0.068323853

  length of vectors
    11.359967346 16.142325313 14.668955199     0.088300174  0.061948944  0.068381631


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.321E+02 0.184E+02 0.187E+02   0.301E+02 -.179E+02 -.182E+02   0.210E+01 -.573E+00 -.491E+00   -.948E-03 0.303E-01 -.202E-02
   -.329E+02 -.168E+02 0.189E+02   0.309E+02 0.163E+02 -.184E+02   0.208E+01 0.544E+00 -.449E+00   -.472E-02 -.472E-01 0.302E-01
   -.324E+02 0.181E+02 0.189E+02   0.305E+02 -.176E+02 -.184E+02   0.210E+01 -.569E+00 -.490E+00   0.132E-01 0.290E-01 -.933E-02
   -.331E+02 -.163E+02 0.194E+02   0.311E+02 0.158E+02 -.190E+02   0.208E+01 0.545E+00 -.452E+00   -.696E-02 -.506E-01 0.141E-01
   -.319E+02 0.183E+02 0.191E+02   0.299E+02 -.177E+02 -.187E+02   0.209E+01 -.568E+00 -.497E+00   0.101E-01 0.276E-01 -.298E-02
   -.331E+02 -.163E+02 0.189E+02   0.312E+02 0.158E+02 -.185E+02   0.207E+01 0.532E+00 -.437E+00   0.509E-02 -.460E-01 0.159E-01
   -.322E+02 0.161E+02 0.198E+02   0.302E+02 -.156E+02 -.194E+02   0.210E+01 -.594E+00 -.507E+00   -.611E-02 0.426E-01 0.859E-02
   -.320E+02 -.161E+02 0.192E+02   0.301E+02 0.156E+02 -.188E+02   0.210E+01 0.585E+00 -.489E+00   -.881E-02 -.424E-01 0.937E-02
   -.323E+02 0.164E+02 0.196E+02   0.303E+02 -.158E+02 -.192E+02   0.210E+01 -.602E+00 -.496E+00   -.104E-01 0.400E-01 0.208E-02
   -.322E+02 -.163E+02 0.198E+02   0.303E+02 0.157E+02 -.193E+02   0.210E+01 0.595E+00 -.506E+00   -.782E-02 -.443E-01 0.852E-02
   -.321E+02 0.159E+02 0.192E+02   0.302E+02 -.154E+02 -.188E+02   0.210E+01 -.585E+00 -.489E+00   -.704E-02 0.413E-01 0.821E-02
   -.323E+02 -.165E+02 0.196E+02   0.303E+02 0.159E+02 -.192E+02   0.210E+01 0.602E+00 -.498E+00   -.993E-02 -.425E-01 0.242E-02
   -.330E+02 0.164E+02 0.193E+02   0.310E+02 -.159E+02 -.190E+02   0.208E+01 -.545E+00 -.451E+00   -.896E-02 0.509E-01 0.152E-01
   -.320E+02 -.182E+02 0.191E+02   0.300E+02 0.177E+02 -.187E+02   0.209E+01 0.569E+00 -.498E+00   0.917E-02 -.275E-01 -.269E-02
   -.330E+02 0.164E+02 0.189E+02   0.311E+02 -.159E+02 -.186E+02   0.207E+01 -.533E+00 -.438E+00   0.662E-02 0.486E-01 0.178E-01
   -.321E+02 -.183E+02 0.187E+02   0.302E+02 0.178E+02 -.182E+02   0.210E+01 0.572E+00 -.490E+00   -.174E-03 -.286E-01 -.303E-02
   -.329E+02 0.169E+02 0.188E+02   0.309E+02 -.164E+02 -.184E+02   0.207E+01 -.544E+00 -.448E+00   -.559E-02 0.480E-01 0.291E-01
   -.324E+02 -.181E+02 0.189E+02   0.304E+02 0.175E+02 -.185E+02   0.210E+01 0.570E+00 -.492E+00   0.116E-01 -.312E-01 -.970E-02
   -.321E+02 0.184E+02 0.187E+02   0.301E+02 -.178E+02 -.182E+02   0.210E+01 -.573E+00 -.491E+00   -.608E-03 0.308E-01 -.247E-02
   -.329E+02 -.167E+02 0.188E+02   0.309E+02 0.163E+02 -.184E+02   0.207E+01 0.544E+00 -.449E+00   -.429E-02 -.477E-01 0.302E-01
   -.324E+02 0.181E+02 0.189E+02   0.304E+02 -.176E+02 -.184E+02   0.210E+01 -.569E+00 -.490E+00   0.133E-01 0.291E-01 -.883E-02
   -.330E+02 -.162E+02 0.194E+02   0.311E+02 0.158E+02 -.190E+02   0.208E+01 0.545E+00 -.452E+00   -.705E-02 -.504E-01 0.136E-01
   -.319E+02 0.182E+02 0.191E+02   0.299E+02 -.177E+02 -.187E+02   0.209E+01 -.568E+00 -.497E+00   0.855E-02 0.285E-01 -.388E-02
   -.331E+02 -.162E+02 0.189E+02   0.312E+02 0.157E+02 -.185E+02   0.207E+01 0.533E+00 -.438E+00   0.701E-02 -.478E-01 0.175E-01
   -.322E+02 0.161E+02 0.198E+02   0.302E+02 -.156E+02 -.194E+02   0.210E+01 -.594E+00 -.507E+00   -.612E-02 0.433E-01 0.884E-02
   -.320E+02 -.161E+02 0.192E+02   0.301E+02 0.156E+02 -.187E+02   0.210E+01 0.585E+00 -.489E+00   -.710E-02 -.423E-01 0.888E-02
   -.323E+02 0.164E+02 0.196E+02   0.303E+02 -.158E+02 -.192E+02   0.210E+01 -.603E+00 -.496E+00   -.898E-02 0.414E-01 0.137E-02
   -.322E+02 -.163E+02 0.198E+02   0.302E+02 0.157E+02 -.194E+02   0.210E+01 0.595E+00 -.506E+00   -.735E-02 -.435E-01 0.768E-02
   -.321E+02 0.159E+02 0.193E+02   0.301E+02 -.154E+02 -.188E+02   0.210E+01 -.585E+00 -.489E+00   -.683E-02 0.414E-01 0.712E-02
   -.322E+02 -.164E+02 0.196E+02   0.303E+02 0.159E+02 -.192E+02   0.210E+01 0.602E+00 -.498E+00   -.963E-02 -.418E-01 0.218E-02
   -.330E+02 0.164E+02 0.194E+02   0.310E+02 -.159E+02 -.190E+02   0.208E+01 -.545E+00 -.451E+00   -.892E-02 0.516E-01 0.145E-01
   -.320E+02 -.183E+02 0.191E+02   0.300E+02 0.177E+02 -.187E+02   0.209E+01 0.569E+00 -.498E+00   0.973E-02 -.270E-01 -.230E-02
   -.330E+02 0.164E+02 0.189E+02   0.311E+02 -.159E+02 -.186E+02   0.207E+01 -.532E+00 -.438E+00   0.541E-02 0.478E-01 0.181E-01
   -.321E+02 -.183E+02 0.187E+02   0.302E+02 0.178E+02 -.182E+02   0.210E+01 0.572E+00 -.490E+00   -.186E-03 -.303E-01 -.268E-02
   -.328E+02 0.169E+02 0.188E+02   0.309E+02 -.164E+02 -.184E+02   0.207E+01 -.544E+00 -.447E+00   -.569E-02 0.491E-01 0.285E-01
   -.324E+02 -.181E+02 0.189E+02   0.304E+02 0.175E+02 -.185E+02   0.210E+01 0.570E+00 -.492E+00   0.125E-01 -.309E-01 -.108E-01
   -.801E+02 0.207E+02 -.989E+02   0.106E+03 -.317E+02 0.108E+03   -.259E+02 0.111E+02 -.902E+01   -.214E-01 -.112E-01 0.388E-03
   0.883E+02 0.101E+03 0.633E+02   -.115E+03 -.105E+03 -.787E+02   0.264E+02 0.456E+01 0.154E+02   -.109E-01 -.228E-01 0.979E-02
   -.817E+02 -.187E+02 -.993E+02   0.108E+03 0.295E+02 0.108E+03   -.260E+02 -.108E+02 -.912E+01   -.210E-01 0.148E-01 -.154E-01
   0.864E+02 -.990E+02 0.630E+02   -.113E+03 0.104E+03 -.783E+02   0.263E+02 -.453E+01 0.153E+02   -.789E-02 0.311E-01 -.801E-02
   -.995E+02 0.587E+01 0.601E+02   0.112E+03 0.101E+02 -.757E+02   -.124E+02 -.160E+02 0.156E+02   0.170E-01 0.111E-02 0.293E-02
   -.100E+03 -.429E+01 0.598E+02   0.113E+03 -.117E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.375E-03 -.204E-01 0.699E-02
   0.116E+03 -.569E+02 -.369E+02   -.129E+03 0.606E+02 0.609E+02   0.136E+02 -.369E+01 -.240E+02   0.562E-02 -.487E-02 0.920E-02
   0.115E+03 0.581E+02 -.367E+02   -.129E+03 -.614E+02 0.606E+02   0.136E+02 0.326E+01 -.240E+02   -.715E-03 -.180E-01 -.414E-02
   -.800E+02 0.209E+02 -.992E+02   0.106E+03 -.320E+02 0.108E+03   -.258E+02 0.112E+02 -.902E+01   -.211E-01 -.134E-01 -.172E-01
   0.877E+02 0.101E+03 0.636E+02   -.114E+03 -.106E+03 -.790E+02   0.263E+02 0.458E+01 0.155E+02   -.114E-01 -.803E-02 0.844E-02
   -.814E+02 -.187E+02 -.995E+02   0.107E+03 0.295E+02 0.109E+03   -.260E+02 -.108E+02 -.911E+01   -.191E-01 0.188E-01 0.772E-03
   0.866E+02 -.990E+02 0.631E+02   -.113E+03 0.104E+03 -.784E+02   0.263E+02 -.457E+01 0.153E+02   -.104E-01 0.224E-01 -.113E-01
   -.994E+02 0.599E+01 0.604E+02   0.112E+03 0.998E+01 -.762E+02   -.123E+02 -.160E+02 0.157E+02   0.108E-01 0.787E-02 0.290E-02
   -.100E+03 -.455E+01 0.598E+02   0.113E+03 -.114E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   -.285E-02 -.307E-01 0.914E-02
   0.116E+03 -.571E+02 -.366E+02   -.129E+03 0.608E+02 0.606E+02   0.135E+02 -.367E+01 -.240E+02   0.138E-01 -.929E-02 0.806E-02
   0.115E+03 0.580E+02 -.364E+02   -.129E+03 -.613E+02 0.603E+02   0.136E+02 0.323E+01 -.240E+02   0.711E-02 -.148E-01 -.861E-02
   -.801E+02 0.209E+02 -.991E+02   0.106E+03 -.320E+02 0.108E+03   -.258E+02 0.111E+02 -.901E+01   -.158E-01 -.155E-01 -.508E-02
   0.884E+02 0.100E+03 0.635E+02   -.115E+03 -.105E+03 -.789E+02   0.263E+02 0.454E+01 0.154E+02   -.651E-02 -.254E-01 0.522E-02
   -.819E+02 -.187E+02 -.996E+02   0.108E+03 0.294E+02 0.109E+03   -.260E+02 -.108E+02 -.912E+01   -.227E-01 0.121E-01 -.897E-02
   0.866E+02 -.984E+02 0.632E+02   -.113E+03 0.103E+03 -.785E+02   0.263E+02 -.452E+01 0.153E+02   -.672E-02 0.167E-01 -.585E-02
   -.992E+02 0.576E+01 0.598E+02   0.112E+03 0.103E+02 -.755E+02   -.124E+02 -.160E+02 0.156E+02   0.105E-01 0.728E-02 0.691E-02
   -.100E+03 -.431E+01 0.598E+02   0.113E+03 -.117E+02 -.754E+02   -.125E+02 0.161E+02 0.156E+02   0.450E-02 -.245E-01 0.256E-02
   0.115E+03 -.569E+02 -.369E+02   -.129E+03 0.606E+02 0.609E+02   0.135E+02 -.371E+01 -.240E+02   0.558E-02 -.365E-02 -.279E-02
   0.115E+03 0.580E+02 -.368E+02   -.129E+03 -.612E+02 0.608E+02   0.136E+02 0.323E+01 -.240E+02   0.134E-01 -.153E-01 -.742E-02
   -.805E+02 0.197E+02 -.995E+02   0.106E+03 -.308E+02 0.109E+03   -.258E+02 0.112E+02 -.904E+01   -.140E-01 -.165E-01 -.595E-02
   0.878E+02 0.101E+03 0.632E+02   -.114E+03 -.105E+03 -.785E+02   0.264E+02 0.473E+01 0.153E+02   -.511E-02 -.199E-01 0.159E-03
   -.806E+02 -.198E+02 -.992E+02   0.106E+03 0.309E+02 0.108E+03   -.258E+02 -.112E+02 -.903E+01   -.160E-01 0.163E-01 -.833E-02
   0.877E+02 -.101E+03 0.632E+02   -.114E+03 0.105E+03 -.785E+02   0.264E+02 -.472E+01 0.153E+02   -.811E-03 0.291E-01 -.243E-02
   -.999E+02 0.717E+01 0.594E+02   0.112E+03 0.884E+01 -.749E+02   -.124E+02 -.161E+02 0.155E+02   0.111E-01 0.117E-01 0.931E-02
   -.998E+02 -.726E+01 0.597E+02   0.112E+03 -.871E+01 -.753E+02   -.124E+02 0.160E+02 0.155E+02   0.480E-02 -.193E-01 0.712E-02
   0.115E+03 -.592E+02 -.367E+02   -.128E+03 0.630E+02 0.607E+02   0.135E+02 -.377E+01 -.241E+02   0.153E-01 0.706E-02 -.192E-02
   0.115E+03 0.593E+02 -.368E+02   -.128E+03 -.631E+02 0.608E+02   0.134E+02 0.379E+01 -.240E+02   0.657E-02 -.833E-02 -.255E-02
   -.806E+02 0.197E+02 -.992E+02   0.106E+03 -.308E+02 0.108E+03   -.258E+02 0.112E+02 -.903E+01   -.157E-01 -.169E-01 -.900E-02
   0.876E+02 0.101E+03 0.631E+02   -.114E+03 -.105E+03 -.784E+02   0.264E+02 0.474E+01 0.153E+02   -.105E-02 -.207E-01 0.119E-02
   -.802E+02 -.196E+02 -.993E+02   0.106E+03 0.307E+02 0.108E+03   -.258E+02 -.112E+02 -.903E+01   -.148E-01 0.140E-01 0.287E-02
   0.877E+02 -.101E+03 0.633E+02   -.114E+03 0.106E+03 -.786E+02   0.264E+02 -.473E+01 0.153E+02   -.439E-02 0.229E-01 0.613E-04
   -.999E+02 0.730E+01 0.598E+02   0.112E+03 0.868E+01 -.753E+02   -.124E+02 -.160E+02 0.155E+02   0.735E-02 0.150E-01 0.667E-02
   -.998E+02 -.670E+01 0.596E+02   0.112E+03 -.936E+01 -.752E+02   -.124E+02 0.161E+02 0.155E+02   0.553E-02 -.127E-01 0.140E-01
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   0.697E+01 -.199E+02 -.290E+01   -.656E+01 0.191E+02 0.372E+01   -.393E+00 0.779E+00 -.808E+00   0.947E-03 0.469E-03 -.459E-03
   0.708E+01 0.199E+02 -.292E+01   -.665E+01 -.191E+02 0.373E+01   -.422E+00 -.760E+00 -.804E+00   -.104E-02 -.123E-02 0.907E-03
   0.713E+01 -.199E+02 -.289E+01   -.669E+01 0.192E+02 0.370E+01   -.428E+00 0.760E+00 -.808E+00   -.805E-03 0.129E-02 0.924E-03
   0.700E+01 0.198E+02 -.282E+01   -.659E+01 -.190E+02 0.364E+01   -.406E+00 -.746E+00 -.813E+00   0.614E-03 -.277E-02 0.156E-02
   0.696E+01 -.198E+02 -.281E+01   -.655E+01 0.191E+02 0.364E+01   -.404E+00 0.743E+00 -.818E+00   0.105E-02 0.232E-02 0.130E-02
   0.697E+01 0.198E+02 -.293E+01   -.656E+01 -.190E+02 0.375E+01   -.401E+00 -.779E+00 -.806E+00   0.963E-03 -.828E-03 -.547E-04
   0.740E+01 -.200E+02 -.326E+01   -.700E+01 0.191E+02 0.404E+01   -.393E+00 0.793E+00 -.770E+00   0.800E-03 0.300E-02 -.864E-03
   0.725E+01 0.186E+02 -.260E+01   -.685E+01 -.178E+02 0.345E+01   -.409E+00 -.780E+00 -.817E+00   0.320E-03 -.117E-02 -.165E-02
   0.748E+01 -.200E+02 -.311E+01   -.706E+01 0.192E+02 0.389E+01   -.413E+00 0.791E+00 -.768E+00   -.780E-03 0.305E-02 0.465E-03
   0.716E+01 0.186E+02 -.280E+01   -.679E+01 -.177E+02 0.359E+01   -.362E+00 -.773E+00 -.761E+00   0.126E-02 0.418E-03 0.115E-02
   0.757E+01 -.200E+02 -.315E+01   -.712E+01 0.191E+02 0.394E+01   -.439E+00 0.776E+00 -.779E+00   0.132E-02 0.487E-03 0.182E-02
   0.745E+01 0.187E+02 -.264E+01   -.704E+01 -.178E+02 0.346E+01   -.410E+00 -.786E+00 -.803E+00   0.153E-02 -.472E-03 0.237E-03
   0.742E+01 -.187E+02 -.265E+01   -.702E+01 0.178E+02 0.346E+01   -.405E+00 0.789E+00 -.798E+00   0.166E-02 -.279E-03 0.479E-03
   0.746E+01 0.201E+02 -.308E+01   -.704E+01 -.192E+02 0.387E+01   -.406E+00 -.791E+00 -.768E+00   -.340E-03 -.253E-02 0.601E-03
   0.722E+01 -.186E+02 -.258E+01   -.682E+01 0.178E+02 0.343E+01   -.409E+00 0.777E+00 -.819E+00   0.504E-03 0.406E-03 -.191E-02
   0.751E+01 0.200E+02 -.310E+01   -.708E+01 -.192E+02 0.389E+01   -.427E+00 -.778E+00 -.783E+00   0.157E-02 0.629E-03 0.149E-02
   0.714E+01 -.185E+02 -.284E+01   -.678E+01 0.177E+02 0.362E+01   -.360E+00 0.769E+00 -.759E+00   0.835E-03 -.164E-03 0.112E-02
   0.738E+01 0.200E+02 -.324E+01   -.699E+01 -.192E+02 0.402E+01   -.393E+00 -.793E+00 -.774E+00   0.111E-02 -.228E-02 -.148E-02
   0.696E+01 -.199E+02 -.291E+01   -.656E+01 0.191E+02 0.373E+01   -.391E+00 0.781E+00 -.806E+00   0.893E-03 0.940E-03 -.328E-03
   0.709E+01 0.199E+02 -.290E+01   -.666E+01 -.191E+02 0.371E+01   -.422E+00 -.761E+00 -.806E+00   -.640E-03 -.131E-02 0.902E-03
   0.713E+01 -.199E+02 -.288E+01   -.669E+01 0.191E+02 0.369E+01   -.429E+00 0.762E+00 -.808E+00   -.697E-03 0.124E-02 0.106E-02
   0.700E+01 0.198E+02 -.280E+01   -.659E+01 -.190E+02 0.362E+01   -.408E+00 -.746E+00 -.818E+00   0.707E-03 -.284E-02 0.145E-02
   0.695E+01 -.198E+02 -.281E+01   -.655E+01 0.191E+02 0.364E+01   -.402E+00 0.742E+00 -.820E+00   0.787E-03 0.236E-02 0.123E-02
   0.696E+01 0.198E+02 -.290E+01   -.656E+01 -.191E+02 0.373E+01   -.396E+00 -.774E+00 -.812E+00   0.644E-03 -.793E-03 -.128E-03
   0.740E+01 -.200E+02 -.326E+01   -.700E+01 0.191E+02 0.404E+01   -.393E+00 0.794E+00 -.772E+00   0.514E-03 0.261E-02 -.721E-03
   0.724E+01 0.186E+02 -.261E+01   -.685E+01 -.178E+02 0.346E+01   -.406E+00 -.782E+00 -.813E+00   0.240E-03 -.127E-02 -.183E-02
   0.747E+01 -.200E+02 -.312E+01   -.706E+01 0.192E+02 0.390E+01   -.411E+00 0.792E+00 -.766E+00   -.103E-02 0.303E-02 0.538E-03
   0.716E+01 0.186E+02 -.280E+01   -.679E+01 -.177E+02 0.359E+01   -.362E+00 -.775E+00 -.761E+00   0.121E-02 0.560E-04 0.128E-02
   0.758E+01 -.200E+02 -.315E+01   -.713E+01 0.192E+02 0.394E+01   -.441E+00 0.780E+00 -.779E+00   0.118E-02 0.364E-03 0.168E-02
   0.747E+01 0.187E+02 -.261E+01   -.705E+01 -.178E+02 0.343E+01   -.415E+00 -.786E+00 -.805E+00   0.174E-02 -.495E-03 0.178E-03
 -----------------------------------------------------------------------------------------------
   -.117E+03 0.297E-01 0.118E+03   0.667E-12 0.863E-12 -.780E-12   0.118E+03 -.394E-01 -.123E+03   -.349E+00 0.241E-02 0.217E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59059      3.61619      2.21427         0.008532      0.010848      0.023577
      4.51568      1.76729      4.77592         0.017925      0.001322      0.032657
      1.77261      3.61451      7.10112         0.014528      0.029403     -0.014653
      4.69770      1.76789      9.66382         0.006348     -0.019124     -0.017589
      1.95617      3.61573     11.98729         0.000512      0.027192     -0.018231
      4.87917      1.76930     14.55020         0.060685     -0.021647     -0.003249
      1.58909      8.98983      2.21464        -0.001470      0.050030     -0.003839
      4.51655      7.15221      4.77505         0.028488     -0.043548      0.018003
      1.77143      8.99004      7.10130         0.001427      0.022892      0.000491
      4.70063      7.15244      9.66078        -0.000451     -0.047233     -0.004462
      1.95306      8.99005     11.98778         0.029021      0.043551      0.012871
      4.88301      7.15235     14.54751        -0.000821     -0.027857     -0.003909
      1.58623     14.37463      2.21797         0.002357      0.019393     -0.016186
      4.51993     12.52661      4.77477        -0.002370     -0.026402     -0.015773
      1.76766     14.37321      7.10441         0.058235      0.024722     -0.002683
      4.70212     12.52623      9.66060         0.013492     -0.012500      0.020421
      1.95205     14.37527     11.98871         0.018718     -0.000663      0.035083
      4.88447     12.52797     14.54729         0.007005     -0.034196     -0.019099
      7.26580      3.61612      2.44773         0.007050      0.013383      0.023220
     10.19082      1.76734      5.00927         0.019158     -0.000725      0.035100
      7.44783      3.61449      7.33461         0.013661      0.030567     -0.014951
     10.37295      1.76793      9.89726         0.003963     -0.019686     -0.016994
      7.63139      3.61573     12.22076        -0.001545      0.029035     -0.020579
     10.55441      1.76938     14.78361         0.057847     -0.025230     -0.001757
      7.26436      8.98974      2.44808        -0.004592      0.052966     -0.004023
     10.19178      7.15226      5.00840         0.027758     -0.043459      0.019955
      7.44673      8.99005      7.33470        -0.000484      0.023744      0.002119
     10.37594      7.15251      9.89425        -0.004808     -0.049573     -0.004975
      7.62834      8.99002     12.22125         0.025149      0.046162      0.011336
     10.55832      7.15241     14.78091        -0.004485     -0.028655     -0.002929
      7.26144     14.37458      2.45153         0.001738      0.019421     -0.018500
     10.19509     12.52657      5.00828        -0.000514     -0.023977     -0.017761
      7.44284     14.37322      7.33785         0.057918      0.024735     -0.002928
     10.37731     12.52624      9.89391         0.013005     -0.013427      0.024444
      7.62723     14.37527     12.22228         0.019076      0.001230      0.033796
     10.55974     12.52801     14.78072         0.005169     -0.035240     -0.018778
      1.49626      3.72418      3.99452        -0.040291      0.027584     -0.009358
      1.57993      1.87770      1.84238         0.010287      0.026851     -0.000035
      4.23831      1.65414      1.66855        -0.011090     -0.014492      0.016113
      4.51451      3.50614      4.40519         0.037576      0.001753      0.010859
     11.34732      0.50329      4.62941         0.006211      0.031184     -0.021078
      2.75378      4.87546      1.83417        -0.005628     -0.001646     -0.012925
      0.13124      4.21916      1.37758         0.002207      0.009092     -0.007520
      3.05394      1.17693      3.93532        -0.017303     -0.010932      0.001734
      1.67579      3.72135      8.87960        -0.028869      0.023178      0.020147
      1.76261      1.87760      6.72559         0.034730     -0.005203      0.009073
      4.42264      1.65263      6.55406        -0.033264     -0.020427      0.010117
      4.69476      3.50645      9.29381         0.036742      0.003328      0.010574
     11.52885      0.50351      9.51356         0.002156      0.017928     -0.008346
      2.93567      4.87418      6.72127        -0.003108      0.021857     -0.003081
      0.31319      4.21767      6.26449        -0.007194      0.015177     -0.025863
      3.23501      1.17787      8.82176        -0.004188     -0.002791     -0.012527
      1.86022      3.72404     13.76610        -0.015594      0.018726      0.005048
      1.94747      1.87748     11.61339        -0.010637      0.043293     -0.004255
      4.60463      1.65231     11.44036         0.005386     -0.010123      0.019332
      4.88024      3.50878     14.17875         0.004596     -0.033934      0.004979
     11.71310      0.50497     14.40077        -0.025910      0.018203      0.004736
      3.11925      4.87549     11.60607        -0.013848      0.004168     -0.004011
      0.49549      4.21931     11.15025         0.017931      0.000838     -0.003999
      3.41891      1.17892     13.70726        -0.015722     -0.007625      0.023954
      1.49199      9.09683      3.99279        -0.013291      0.005068      0.022321
      1.58127      7.25277      1.84585         0.009151     -0.010690     -0.005236
      4.23802      7.04528      1.66749        -0.008401     -0.004604      0.009662
      4.50995      8.88935      4.40572         0.002861      0.006510     -0.009556
     11.35481      5.89201      4.63147         0.001927     -0.039008     -0.010745
      2.74953     10.25185      1.83680         0.008172      0.030691     -0.015123
      0.13010      9.59684      1.37772        -0.006875      0.005246     -0.016577
      3.06052      6.54555      3.93637        -0.027558     -0.013392      0.001963
      1.67459      9.09692      8.88010        -0.012633      0.005527      0.009708
      1.76144      7.25160      6.73253         0.036853      0.002487      0.008826
      4.42011      7.04533      6.55357        -0.035094     -0.012963      0.029020
      4.69273      8.88918      9.29178         0.013848      0.020305     -0.004696
     11.53608      5.89068      9.51630         0.014118     -0.032442     -0.017287
      2.93381     10.25097      6.72381        -0.000542     -0.006844     -0.020716
      0.31381      9.59628      6.26244        -0.004530      0.006977      0.003837
      3.24192      6.54536      8.82417        -0.013652     -0.007685     -0.020002
      1.85651      9.09688     13.76603        -0.035073      0.014242      0.033854
      1.94616      7.25305     11.61854         0.008047     -0.011537     -0.008254
      4.60347      7.04549     11.43869        -0.012204     -0.003978      0.028311
      4.87295      8.89065     14.17850         0.037867     -0.000339      0.007399
     11.72065      5.89148     14.40319        -0.000743      0.008737     -0.020310
      3.11602     10.25035     11.61072         0.002863      0.042999     -0.010228
      0.49702      9.59642     11.14907        -0.030769      0.014255     -0.003242
      3.42524      6.54555     13.70870        -0.000642     -0.004757      0.001322
      1.49302     14.49003      3.99452         0.003320      0.010031      0.019910
      1.58340     12.63615      1.84774         0.035547     -0.002729      0.010058
      4.23964     12.42079      1.66678        -0.027167     -0.020994      0.025059
      4.51102     14.26485      4.40107        -0.009529     -0.041975     -0.004172
     11.35814     11.26686      4.62708        -0.012793     -0.002059     -0.004521
      2.74233     15.63882      1.83455         0.003879     -0.015558     -0.010055
      0.12360     14.96510      1.37586        -0.003493      0.001359     -0.010711
      3.05921     11.92305      3.93768         0.019032      0.000396     -0.004514
      1.67471     14.48847      8.88141        -0.009988      0.013752      0.016845
      1.76875     12.63390      6.73299         0.002624      0.030591      0.004022
      4.42382     12.41840      6.55365        -0.015796     -0.019362      0.003576
      4.69158     14.26476      9.28882         0.008907     -0.028251      0.000324
     11.54079     11.26689      9.51375        -0.009651     -0.001763     -0.010434
      2.92645     15.63733      6.72159        -0.022175     -0.014573      0.004248
      0.30748     14.96408      6.26145        -0.015849      0.006432      0.023662
      3.24296     11.92323      8.82380         0.000339     -0.010037     -0.007360
      1.85899     14.48995     13.76691        -0.032762      0.018518      0.008943
      1.95102     12.63657     11.61770         0.041251     -0.006200      0.011587
      4.60811     12.41825     11.44070        -0.043874     -0.029038     -0.004990
      4.87428     14.26454     14.17204         0.035499      0.013725      0.008172
     11.72221     11.26817     14.40070         0.001611     -0.022797     -0.006519
      3.10870     15.63915     11.60904         0.007527     -0.033934     -0.023997
      0.49046     14.96608     11.14815        -0.017873      0.011087      0.004408
      3.42474     11.92490     13.71069        -0.005628     -0.014809     -0.028642
      7.17150      3.72414      4.22797        -0.042203      0.028219     -0.008346
      7.25509      1.87767      2.07589         0.007809      0.027117     -0.001192
      9.91347      1.65413      1.90205        -0.012818     -0.014932      0.014479
     10.18975      3.50612      4.63859         0.036609      0.003004      0.010171
      5.67214      0.50325      4.39597         0.006604      0.031666     -0.021337
      8.42896      4.87544      2.06764        -0.005732     -0.000512     -0.012829
      5.80638      4.21917      1.61102         0.004078      0.008293     -0.007007
      8.72907      1.17691      4.16877        -0.017964     -0.011002      0.001941
      7.35097      3.72137      9.11302        -0.028781      0.023176      0.021523
      7.43779      1.87771      6.95907         0.034921     -0.008233      0.008389
     10.09793      1.65269      6.78748        -0.037036     -0.021755      0.010229
     10.36993      3.50644      9.52724         0.037419      0.004441      0.010945
      5.85369      0.50349      9.28006         0.001240      0.017761     -0.007727
      8.61085      4.87408      6.95474        -0.001733      0.024807     -0.003442
      5.98840      4.21771      6.49804        -0.007804      0.015246     -0.028516
      8.91019      1.17786      9.05518        -0.002962     -0.002170     -0.011173
      7.53543      3.72403     13.99945        -0.015702      0.018956      0.007351
      7.62264      1.87762     11.84682        -0.009531      0.040134     -0.004622
     10.27987      1.65239     11.67385         0.003598     -0.010846      0.018893
     10.55543      3.50875     14.41223         0.004674     -0.031571      0.004669
      6.03802      0.50503     14.16743        -0.025757      0.015583      0.005203
      8.79446      4.87549     11.83949        -0.013629      0.005240     -0.004081
      6.17061      4.21938     11.38371         0.019465      0.000264     -0.004217
      9.09396      1.17896     13.94067        -0.013296     -0.006522      0.026474
      7.16715      9.09680      4.22621        -0.012937      0.004969      0.022335
      7.25643      7.25286      2.07929         0.009056     -0.014127     -0.005983
      9.91324      7.04531      1.90098        -0.009844     -0.004991      0.007812
     10.18514      8.88938      4.63913         0.003713      0.007535     -0.009194
      5.67967      5.89199      4.39804         0.001571     -0.038751     -0.010368
      8.42470     10.25176      2.07026         0.009738      0.031672     -0.015290
      5.80528      9.59689      1.61120        -0.005412      0.004693     -0.017072
      8.73569      6.54562      4.16980        -0.027908     -0.013492      0.001304
      7.34982      9.09692      9.11358        -0.013352      0.006062      0.007961
      7.43659      7.25167      6.96597         0.038407      0.000264      0.008708
     10.09536      7.04536      6.78701        -0.036672     -0.013718      0.027789
     10.36794      8.88919      9.52525         0.013265      0.020592     -0.004712
      5.86091      5.89070      9.28284         0.013477     -0.032466     -0.017207
      8.60900     10.25105      6.95730         0.000052     -0.007406     -0.021691
      5.98898      9.59625      6.49589        -0.003602      0.006816      0.003276
      8.91705      6.54535      9.05758        -0.010802     -0.006613     -0.018011
      7.53171      9.09683     13.99941        -0.036538      0.015348      0.036305
      7.62135      7.25323     11.85201         0.008666     -0.016127     -0.009072
     10.27876      7.04554     11.67218        -0.016105     -0.005616      0.028874
     10.54818      8.89068     14.41192         0.036608     -0.000633      0.006982
      6.04546      5.89146     14.16974        -0.001177      0.009579     -0.020015
      8.79112     10.25034     11.84421         0.004593      0.045130     -0.011018
      6.17218      9.59640     11.38253        -0.029636      0.014153     -0.003726
      9.10036      6.54557     13.94214         0.001566     -0.004089      0.002307
      7.16821     14.49002      4.22804         0.004086      0.009664      0.019760
      7.25863     12.63607      2.08121         0.035095     -0.001624      0.010712
      9.91483     12.42082      1.90027        -0.028466     -0.021942      0.024246
     10.18618     14.26484      4.63449        -0.008881     -0.042252     -0.003357
      5.68291     11.26682      4.39361        -0.012671     -0.002184     -0.004553
      8.41749     15.63886      2.06802         0.002811     -0.018348     -0.010358
      5.79873     14.96505      1.60938        -0.002125      0.001045     -0.010889
      8.73448     11.92303      4.17122         0.016903     -0.000766     -0.008132
      7.34991     14.48846      9.11485        -0.010492      0.013933      0.016974
      7.44400     12.63389      6.96647         0.000725      0.032565      0.002889
     10.09898     12.41841      6.78707        -0.013139     -0.018404      0.004538
     10.36678     14.26481      9.52221         0.009050     -0.029214      0.000290
      5.86557     11.26698      9.28032        -0.008271     -0.004435     -0.010224
      8.60166     15.63736      6.95506        -0.022796     -0.015655      0.003675
      5.98264     14.96408      6.49485        -0.015125      0.006290      0.025066
      8.91807     11.92321      9.05715         0.002540     -0.008945     -0.004235
      7.53425     14.48997     14.00043        -0.032501      0.018355      0.009937
      7.62619     12.63671     11.85119         0.042078     -0.009443      0.011538
     10.28333     12.41828     11.67425        -0.044382     -0.029178     -0.009737
     10.54942     14.26457     14.40544         0.035079      0.012955      0.008515
      6.04699     11.26821     14.16724         0.002204     -0.024540     -0.006434
      8.78386     15.63911     11.84249         0.008024     -0.031707     -0.023687
      6.16573     14.96615     11.38165        -0.018661      0.011086      0.002498
      9.09992     11.92485     13.94412        -0.004528     -0.014322     -0.027264
     11.49566      4.35901      5.13398        -0.003470     -0.025042     -0.000097
      2.88462      1.02657      2.34025        -0.001780      0.022666     -0.003173
     11.67746      4.35860     10.02003        -0.019357     -0.027638      0.006356
      3.06758      1.02651      7.22596         0.002850      0.010591     -0.004350
     11.86142      4.36000     14.90616        -0.005208     -0.031130      0.009102
      3.25092      1.02683     12.11286        -0.000963      0.025512     -0.007512
     11.49470      9.73542      5.13313         0.007268      0.011602     -0.007406
      2.89062      6.40624      2.34058         0.000934      0.004518     -0.015661
     11.67734      9.73589     10.02010         0.003166     -0.000270     -0.016811
      3.07227      6.40573      7.22759        -0.003220      0.007668     -0.013922
     11.85905      9.73669     14.90675        -0.004541     -0.010739     -0.008069
      3.25600      6.40697     12.11232         0.001219     -0.016073     -0.002533
     11.48962     15.11566      5.13394        -0.000574     -0.024202     -0.009082
      2.89088     11.78411      2.34053        -0.020175      0.019015      0.008178
     11.67141     15.11600     10.02005        -0.003268     -0.022376     -0.005638
      3.07458     11.78247      7.22683        -0.002622      0.030497      0.007533
     11.85429     15.11600     14.90568         0.004311     -0.009848     -0.004958
      3.25694     11.78341     12.11321        -0.004542      0.027084      0.001196
      5.82047      4.35899      4.90059        -0.002375     -0.025424      0.000385
      8.55967      1.02654      2.57373         0.003090      0.023651     -0.003430
      6.00228      4.35859      9.78657        -0.019305     -0.026827      0.007659
      8.74272      1.02652      7.45940         0.006613      0.012767     -0.005765
      6.18625      4.35997     14.67270        -0.005867     -0.030748      0.009148
      8.92608      1.02684     12.34630        -0.000498      0.025532     -0.009105
      5.81950      9.73538      4.89965         0.007615      0.012287     -0.005479
      8.56575      6.40626      2.57400         0.003058      0.003592     -0.015376
      6.00216      9.73591      9.78663         0.003099     -0.001281     -0.015692
      8.74747      6.40569      7.46100        -0.003166      0.008809     -0.014147
      6.18386      9.73669     14.67331        -0.004877     -0.011523     -0.008339
      8.93108      6.40695     12.34576         0.005544     -0.014107     -0.003585
      5.81444     15.11564      4.90048        -0.000689     -0.023839     -0.008273
      8.56606     11.78399      2.57400        -0.018351      0.019241      0.007279
      5.99620     15.11596      9.78660        -0.002193     -0.021341     -0.004496
      8.74982     11.78254      7.46021        -0.004344      0.028272      0.008759
      6.17917     15.11595     14.67228         0.003012     -0.007807     -0.003995
      8.93211     11.78339     12.34664        -0.004204      0.028773      0.001412
 -----------------------------------------------------------------------------------
    total drift:                               -0.035306     -0.007242     -4.413496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.14115536 eV

  energy  without entropy=    -2068.14115536  energy(sigma->0) =    -2068.14115536

 d Force = 0.5490904E-02[ 0.396E-02, 0.703E-02]  d Energy = 0.5587319E-02-0.964E-04
 d Force =-0.8929936E+01[-0.892E+01,-0.894E+01]  d Ewald  =-0.5442606E+00-0.839E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8700: real time      2.8714


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005587  1 .order   -0.005717   -0.007590   -0.003844
  (g-gl).g = 0.242E-01      g.g   = 0.234E-01  gl.gl    = 0.157E-01
 g(Force)  = 0.211E-01   g(Stress)= 0.224E-02 ortho     =-0.365E-03
 gamma     =   1.53634
 trial     =   0.33253
 opt step  =   0.67375  (harmonic =   0.67375) maximal distance =0.00437243
 next E    = -2068.143257   (d E  =  -0.00769)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0952
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23635.77 KBytes
  max/ min on nodes  :       5909.39       5908.77

    ORTHCH:  cpu time      0.9469: real time      0.9480
     LOOP+:  cpu time     90.9014: real time     91.0886


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1112: real time      1.1115
    SETDIJ:  cpu time      1.7459: real time      1.7469
     EDDAV:  cpu time     12.7550: real time     12.7642
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.3703: real time      0.3703
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     15.9860: real time     15.9966

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1481518E-01  (-0.3142436E+00)
 number of electron    1296.0000053 magnetization     144.0000017
 augmentation part      230.3663897 magnetization     100.9362939

 Broyden mixing:
  rms(total) = 0.86764E-01    rms(broyden)= 0.86580E-01
  rms(prec ) = 0.87936E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29136.52144778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.81571811
  PAW double counting   =    189978.24599669  -190853.11152487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7936.69878141
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.12643889 eV

  energy without entropy =    -2068.12643889  energy(sigma->0) =    -2068.12643889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1395
    SETDIJ:  cpu time      1.7646: real time      1.7655
    EDDIAG:  cpu time      2.4880: real time      2.4898
  RMM-DIIS:  cpu time      8.4572: real time      8.4652
    ORTHCH:  cpu time      0.7461: real time      0.7471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3734: real time      0.3734
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9538: real time     14.9826

 eigenvalue-minimisations  :  3609
 total energy-change (2. order) :-0.1343313E-01  (-0.6214435E-02)
 number of electron    1296.0000053 magnetization     144.0000016
 augmentation part      230.4105318 magnetization     100.9116511

 Broyden mixing:
  rms(total) = 0.49412E-01    rms(broyden)= 0.49385E-01
  rms(prec ) = 0.50262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29132.43167953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.58343173
  PAW double counting   =    190091.97790369  -190966.75284198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7940.66028631
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13987202 eV

  energy without entropy =    -2068.13987202  energy(sigma->0) =    -2068.13987202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1382
    SETDIJ:  cpu time      1.7602: real time      1.7610
    EDDIAG:  cpu time      2.5225: real time      2.5245
  RMM-DIIS:  cpu time      8.9115: real time      8.9195
    ORTHCH:  cpu time      0.7261: real time      0.7269
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3702: real time      0.3702
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.4155: real time     15.4426

 eigenvalue-minimisations  :  3822
 total energy-change (2. order) :-0.3046824E-02  (-0.1128798E-02)
 number of electron    1296.0000053 magnetization     144.0000016
 augmentation part      230.3893954 magnetization     100.9222517

 Broyden mixing:
  rms(total) = 0.25064E-01    rms(broyden)= 0.25031E-01
  rms(prec ) = 0.25985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.7236  0.5532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29131.37661367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41099017
  PAW double counting   =    190123.06318791  -190998.02901648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7941.35506716
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14291885 eV

  energy without entropy =    -2068.14291885  energy(sigma->0) =    -2068.14291885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1344: real time      1.1408
    SETDIJ:  cpu time      1.7609: real time      1.7622
    EDDIAG:  cpu time      2.4927: real time      2.4945
  RMM-DIIS:  cpu time      8.7848: real time      8.7928
    ORTHCH:  cpu time      0.7260: real time      0.7260
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3624: real time      0.3631
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2633: real time     15.2817

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.9610511E-04  (-0.1874544E-03)
 number of electron    1296.0000053 magnetization     144.0000016
 augmentation part      230.4200951 magnetization     100.9170702

 Broyden mixing:
  rms(total) = 0.22267E-01    rms(broyden)= 0.22240E-01
  rms(prec ) = 0.22825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  1.0262  0.6249  0.3680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29130.66988316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.43723477
  PAW double counting   =    190139.52119735  -191014.41194518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.16302690
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14282274 eV

  energy without entropy =    -2068.14282274  energy(sigma->0) =    -2068.14282274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1362
    SETDIJ:  cpu time      1.7555: real time      1.7563
    EDDIAG:  cpu time      2.4685: real time      2.4700
  RMM-DIIS:  cpu time      7.5710: real time      7.5783
    ORTHCH:  cpu time      0.8233: real time      0.8233
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.3629: real time      0.3632
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.1068: real time     14.1320

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1154208E-03  (-0.4942102E-04)
 number of electron    1296.0000053 magnetization     144.0000016
 augmentation part      230.4058976 magnetization     100.9223429

 Broyden mixing:
  rms(total) = 0.11191E-01    rms(broyden)= 0.11141E-01
  rms(prec ) = 0.11489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8517
  1.6959  0.7627  0.6030  0.3450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29130.50149140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.39328179
  PAW double counting   =    190149.74152903  -191024.72178903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.19783808
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14270732 eV

  energy without entropy =    -2068.14270732  energy(sigma->0) =    -2068.14270732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      1.1251: real time      1.1401
    SETDIJ:  cpu time      1.7611: real time      1.7619
    EDDIAG:  cpu time      2.5122: real time      2.5139
  RMM-DIIS:  cpu time      6.8977: real time      6.9040
    ORTHCH:  cpu time      0.7813: real time      0.7825
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     13.0781: real time     13.1032

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) : 0.3163314E-04  (-0.2627652E-04)
 number of electron    1296.0000053 magnetization     144.0000016
 augmentation part      230.4058976 magnetization     100.9223429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3262.17857628
  Ewald energy   TEWEN  =    -60063.33701047
  -Hartree energ DENC   =    -29130.49328272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41589363
  PAW double counting   =    190156.47686080  -191031.49872936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7942.18701842
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14267569 eV

  energy without entropy =    -2068.14267569  energy(sigma->0) =    -2068.14267569


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7124       2 -54.7123       3 -54.7107       4 -54.7128       5 -54.7113
       6 -54.7112       7 -54.7113       8 -54.7083       9 -54.7097      10 -54.7107
      11 -54.7085      12 -54.7095      13 -54.7124      14 -54.7117      15 -54.7110
      16 -54.7121      17 -54.7114      18 -54.7107      19 -54.7123      20 -54.7123
      21 -54.7109      22 -54.7130      23 -54.7111      24 -54.7114      25 -54.7112
      26 -54.7087      27 -54.7096      28 -54.7107      29 -54.7084      30 -54.7098
      31 -54.7125      32 -54.7113      33 -54.7109      34 -54.7121      35 -54.7114
      36 -54.7109      37 -76.9820      38 -76.9646      39 -76.9964      40 -76.9544
      41 -77.2613      42 -77.2504      43 -76.8966      44 -76.8972      45 -76.9854
      46 -76.9674      47 -76.9967      48 -76.9552      49 -77.2573      50 -77.2498
      51 -76.8911      52 -76.8927      53 -76.9861      54 -76.9652      55 -77.0009
      56 -76.9500      57 -77.2510      58 -77.2481      59 -76.8856      60 -76.8959
      61 -76.9946      62 -76.9696      63 -76.9872      64 -76.9666      65 -77.2455
      66 -77.2474      67 -76.8883      68 -76.8953      69 -76.9866      70 -76.9614
      71 -76.9907      72 -76.9701      73 -77.2488      74 -77.2434      75 -76.8908
      76 -76.8901      77 -76.9916      78 -76.9676      79 -76.9955      80 -76.9612
      81 -77.2440      82 -77.2448      83 -76.8952      84 -76.8893      85 -77.0010
      86 -76.9556      87 -76.9866      88 -76.9660      89 -77.2481      90 -77.2571
      91 -76.8923      92 -76.8857      93 -76.9969      94 -76.9502      95 -76.9860
      96 -76.9649      97 -77.2487      98 -77.2512      99 -76.8952     100 -76.8966
     101 -76.9959     102 -76.9535     103 -76.9822     104 -76.9686     105 -77.2508
     106 -77.2611     107 -76.8970     108 -76.8904     109 -76.9818     110 -76.9648
     111 -76.9964     112 -76.9543     113 -77.2612     114 -77.2504     115 -76.8963
     116 -76.8972     117 -76.9861     118 -76.9682     119 -76.9965     120 -76.9556
     121 -77.2570     122 -77.2504     123 -76.8912     124 -76.8926     125 -76.9865
     126 -76.9656     127 -77.0008     128 -76.9501     129 -77.2503     130 -77.2482
     131 -76.8854     132 -76.8951     133 -76.9947     134 -76.9701     135 -76.9867
     136 -76.9671     137 -77.2450     138 -77.2477     139 -76.8878     140 -76.8953
     141 -76.9861     142 -76.9615     143 -76.9905     144 -76.9706     145 -77.2487
     146 -77.2437     147 -76.8903     148 -76.8892     149 -76.9916     150 -76.9685
     151 -76.9949     152 -76.9616     153 -77.2438     154 -77.2453     155 -76.8946
     156 -76.8887     157 -77.0010     158 -76.9552     159 -76.9858     160 -76.9656
     161 -77.2485     162 -77.2573     163 -76.8918     164 -76.8857     165 -76.9969
     166 -76.9502     167 -76.9862     168 -76.9641     169 -77.2488     170 -77.2508
     171 -76.8949     172 -76.8964     173 -76.9960     174 -76.9536     175 -76.9812
     176 -76.9688     177 -77.2507     178 -77.2615     179 -76.8972     180 -76.8899
     181 -89.9364     182 -89.9346     183 -89.9333     184 -89.9395     185 -89.9262
     186 -89.9327     187 -89.9327     188 -89.9312     189 -89.9319     190 -89.9370
     191 -89.9367     192 -89.9335     193 -89.9336     194 -89.9334     195 -89.9342
     196 -89.9265     197 -89.9394     198 -89.9369     199 -89.9369     200 -89.9344
     201 -89.9335     202 -89.9398     203 -89.9267     204 -89.9333     205 -89.9326
     206 -89.9313     207 -89.9324     208 -89.9377     209 -89.9371     210 -89.9338
     211 -89.9332     212 -89.9331     213 -89.9347     214 -89.9259     215 -89.9392
     216 -89.9368



 E-fermi :   1.2109     XC(G=0): -10.3051     alpha+bet : -9.3246

 Fermi energy:         1.2109068088

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7070      1.00000
      2     -19.5571      1.00000
      3     -19.5486      1.00000
      4     -19.5371      1.00000
      5     -19.5338      1.00000
      6     -19.4607      1.00000
      7     -19.4607      1.00000
      8     -19.4154      1.00000
      9     -19.4091      1.00000
     10     -19.4059      1.00000
     11     -19.4057      1.00000
     12     -19.4043      1.00000
     13     -19.4023      1.00000
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    896      12.2848      0.00000
 Fermi energy:         1.2109068088

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4700      1.00000
      2     -19.3161      1.00000
      3     -19.3073      1.00000
      4     -19.2979      1.00000
      5     -19.2947      1.00000
      6     -19.2175      1.00000
      7     -19.2175      1.00000
      8     -19.1715      1.00000
      9     -19.1654      1.00000
     10     -19.1649      1.00000
     11     -19.1647      1.00000
     12     -19.1601      1.00000
     13     -19.1581      1.00000
     14     -19.1394      1.00000
     15     -19.1393      1.00000
     16     -19.1292      1.00000
     17     -19.1290      1.00000
     18     -19.0997      1.00000
     19     -19.0995      1.00000
     20     -19.0754      1.00000
     21     -19.0752      1.00000
     22     -19.0641      1.00000
     23     -19.0637      1.00000
     24     -19.0331      1.00000
     25     -19.0329      1.00000
     26     -19.0238      1.00000
     27     -19.0235      1.00000
     28     -19.0117      1.00000
     29     -19.0092      1.00000
     30     -18.9989      1.00000
     31     -18.9888      1.00000
     32     -18.9879      1.00000
     33     -18.9838      1.00000
     34     -18.9777      1.00000
     35     -18.9759      1.00000
     36     -18.9354      1.00000
     37     -18.1923      1.00000
     38     -18.1887      1.00000
     39     -18.1622      1.00000
     40     -18.1576      1.00000
     41     -18.1568      1.00000
     42     -18.1556      1.00000
     43     -18.0772      1.00000
     44     -18.0771      1.00000
     45     -18.0733      1.00000
     46     -18.0725      1.00000
     47     -18.0723      1.00000
     48     -18.0646      1.00000
     49     -18.0646      1.00000
     50     -18.0605      1.00000
     51     -18.0604      1.00000
     52     -18.0501      1.00000
     53     -18.0500      1.00000
     54     -18.0481      1.00000
     55     -18.0478      1.00000
     56     -18.0048      1.00000
     57     -18.0025      1.00000
     58     -17.9799      1.00000
     59     -17.9781      1.00000
     60     -17.9764      1.00000
     61     -17.9756      1.00000
     62     -17.9654      1.00000
     63     -17.9652      1.00000
     64     -17.9289      1.00000
     65     -17.9288      1.00000
     66     -17.9092      1.00000
     67     -17.9090      1.00000
     68     -17.8768      1.00000
     69     -17.8754      1.00000
     70     -17.8714      1.00000
     71     -17.8686      1.00000
     72     -17.8458      1.00000
     73     -17.8157      1.00000
     74     -17.8156      1.00000
     75     -17.7611      1.00000
     76     -17.7609      1.00000
     77     -17.7589      1.00000
     78     -17.7588      1.00000
     79     -17.7491      1.00000
     80     -17.7439      1.00000
     81     -17.7418      1.00000
     82     -17.7413      1.00000
     83     -17.7402      1.00000
     84     -17.7348      1.00000
     85     -17.7347      1.00000
     86     -17.7214      1.00000
     87     -17.7213      1.00000
     88     -17.7180      1.00000
     89     -17.7174      1.00000
     90     -17.7165      1.00000
     91     -17.7145      1.00000
     92     -17.6977      1.00000
     93     -17.6976      1.00000
     94     -17.6938      1.00000
     95     -17.6937      1.00000
     96     -17.6762      1.00000
     97     -17.6762      1.00000
     98     -17.6671      1.00000
     99     -17.6670      1.00000
    100     -17.6654      1.00000
    101     -17.6634      1.00000
    102     -17.6585      1.00000
    103     -17.6563      1.00000
    104     -17.6561      1.00000
    105     -17.6555      1.00000
    106     -17.6491      1.00000
    107     -17.6477      1.00000
    108     -17.6421      1.00000
    109     -17.6372      1.00000
    110     -17.6370      1.00000
    111     -17.6360      1.00000
    112     -17.6357      1.00000
    113     -17.6247      1.00000
    114     -17.6242      1.00000
    115     -17.6228      1.00000
    116     -17.6218      1.00000
    117     -17.6098      1.00000
    118     -17.6074      1.00000
    119     -17.5978      1.00000
    120     -17.5975      1.00000
    121     -17.5962      1.00000
    122     -17.5957      1.00000
    123     -17.5956      1.00000
    124     -17.5944      1.00000
    125     -17.5932      1.00000
    126     -17.5929      1.00000
    127     -17.5918      1.00000
    128     -17.5889      1.00000
    129     -17.5888      1.00000
    130     -17.5877      1.00000
    131     -17.5868      1.00000
    132     -17.5835      1.00000
    133     -17.5803      1.00000
    134     -17.5759      1.00000
    135     -17.5757      1.00000
    136     -17.5549      1.00000
    137     -17.5547      1.00000
    138     -17.5504      1.00000
    139     -17.5503      1.00000
    140     -17.5439      1.00000
    141     -17.5437      1.00000
    142     -17.5315      1.00000
    143     -17.5268      1.00000
    144     -17.4929      1.00000
    145      -6.3469      1.00000
    146      -6.3443      1.00000
    147      -6.3041      1.00000
    148      -6.2435      1.00000
    149      -6.2407      1.00000
    150      -6.2141      1.00000
    151      -6.2140      1.00000
    152      -6.1905      1.00000
    153      -6.1904      1.00000
    154      -6.1564      1.00000
    155      -6.1532      1.00000
    156      -6.1519      1.00000
    157      -6.1480      1.00000
    158      -6.1474      1.00000
    159      -6.1225      1.00000
    160      -6.1225      1.00000
    161      -6.1081      1.00000
    162      -6.1007      1.00000
    163      -6.0962      1.00000
    164      -6.0928      1.00000
    165      -6.0864      1.00000
    166      -6.0858      1.00000
    167      -6.0481      1.00000
    168      -6.0479      1.00000
    169      -6.0434      1.00000
    170      -6.0433      1.00000
    171      -6.0281      1.00000
    172      -6.0176      1.00000
    173      -6.0175      1.00000
    174      -6.0168      1.00000
    175      -6.0115      1.00000
    176      -6.0114      1.00000
    177      -5.9606      1.00000
    178      -5.9605      1.00000
    179      -5.9513      1.00000
    180      -5.9512      1.00000
    181      -4.8849      1.00000
    182      -4.8212      1.00000
    183      -4.8176      1.00000
    184      -4.7287      1.00000
    185      -4.7287      1.00000
    186      -4.7050      1.00000
    187      -4.7034      1.00000
    188      -4.7018      1.00000
    189      -4.7016      1.00000
    190      -4.6999      1.00000
    191      -4.6999      1.00000
    192      -4.6991      1.00000
    193      -4.6990      1.00000
    194      -4.6859      1.00000
    195      -4.6858      1.00000
    196      -4.6794      1.00000
    197      -4.6792      1.00000
    198      -4.6399      1.00000
    199      -4.6381      1.00000
    200      -4.6129      1.00000
    201      -4.6128      1.00000
    202      -4.6110      1.00000
    203      -4.6069      1.00000
    204      -4.5623      1.00000
    205      -4.5620      1.00000
    206      -4.5593      1.00000
    207      -4.5588      1.00000
    208      -4.5588      1.00000
    209      -4.5587      1.00000
    210      -4.5543      1.00000
    211      -4.5541      1.00000
    212      -4.5423      1.00000
    213      -4.5330      1.00000
    214      -4.5328      1.00000
    215      -4.4881      1.00000
    216      -4.4869      1.00000
    217      -4.4237      1.00000
    218      -4.4235      1.00000
    219      -4.4188      1.00000
    220      -4.4160      1.00000
    221      -4.4156      1.00000
    222      -4.4152      1.00000
    223      -4.4006      1.00000
    224      -4.4002      1.00000
    225      -4.3993      1.00000
    226      -4.3983      1.00000
    227      -4.3068      1.00000
    228      -4.3067      1.00000
    229      -4.3066      1.00000
    230      -4.3065      1.00000
    231      -4.3046      1.00000
    232      -4.3046      1.00000
    233      -4.3040      1.00000
    234      -4.3037      1.00000
    235      -4.3006      1.00000
    236      -4.3006      1.00000
    237      -4.2991      1.00000
    238      -4.2989      1.00000
    239      -4.2965      1.00000
    240      -4.2963      1.00000
    241      -4.2910      1.00000
    242      -4.2907      1.00000
    243      -4.2664      1.00000
    244      -4.2656      1.00000
    245      -4.2357      1.00000
    246      -4.2340      1.00000
    247      -4.2256      1.00000
    248      -4.2236      1.00000
    249      -4.1375      1.00000
    250      -4.1375      1.00000
    251      -4.1003      1.00000
    252      -4.0885      1.00000
    253      -4.0688      1.00000
    254      -4.0613      1.00000
    255      -4.0611      1.00000
    256      -4.0553      1.00000
    257      -4.0552      1.00000
    258      -4.0519      1.00000
    259      -4.0516      1.00000
    260      -4.0483      1.00000
    261      -4.0470      1.00000
    262      -4.0461      1.00000
    263      -4.0446      1.00000
    264      -4.0272      1.00000
    265      -4.0240      1.00000
    266      -4.0152      1.00000
    267      -4.0086      1.00000
    268      -3.9844      1.00000
    269      -3.9843      1.00000
    270      -3.9832      1.00000
    271      -3.9825      1.00000
    272      -3.9825      1.00000
    273      -3.9796      1.00000
    274      -3.9786      1.00000
    275      -3.9770      1.00000
    276      -3.9225      1.00000
    277      -3.9212      1.00000
    278      -3.8970      1.00000
    279      -3.8968      1.00000
    280      -3.8922      1.00000
    281      -3.8919      1.00000
    282      -3.8854      1.00000
    283      -3.8821      1.00000
    284      -3.8717      1.00000
    285      -3.8717      1.00000
    286      -3.8167      1.00000
    287      -3.6842      1.00000
    288      -3.6842      1.00000
    289      -3.2286      1.00000
    290      -3.2276      1.00000
    291      -3.2254      1.00000
    292      -3.2251      1.00000
    293      -3.1735      1.00000
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    896      12.6174      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.681  -0.064  -0.101  -0.048  -0.149 -11.072  -0.062  -0.098
 -0.064 -10.957   0.034  -0.123  -0.025  -0.062 -11.339   0.033
 -0.101   0.034 -10.498   0.041   0.139  -0.098   0.033 -10.895
 -0.048  -0.123   0.041 -10.708   0.050  -0.047  -0.119   0.040
 -0.149  -0.025   0.139   0.050 -10.650  -0.144  -0.025   0.135
-11.072  -0.062  -0.098  -0.047  -0.144 -11.425  -0.059  -0.094
 -0.062 -11.339   0.033  -0.119  -0.025  -0.059 -11.683   0.031
 -0.098   0.033 -10.895   0.040   0.135  -0.094   0.031 -11.253
 -0.047  -0.119   0.040 -11.098   0.048  -0.046  -0.116   0.039
 -0.144  -0.025   0.135   0.048 -11.041  -0.139  -0.024   0.130
 -0.001  -0.000   0.003   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.007   0.015   0.009  -0.004   0.000   0.006
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.048
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.011   0.047   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.010   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.044   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.693   0.028   0.223   0.105   0.094  -8.190   0.028   0.215
  0.028  -7.544  -0.031   0.005   0.025   0.028  -8.045  -0.030
  0.223  -0.031  -7.884  -0.008  -0.234   0.215  -0.030  -8.376
  0.105   0.005  -0.008  -7.588  -0.123   0.102   0.005  -0.007
  0.094   0.025  -0.234  -0.123  -7.701   0.091   0.024  -0.227
 -8.190   0.028   0.215   0.102   0.091  -8.644   0.027   0.208
  0.028  -8.045  -0.030   0.005   0.024   0.027  -8.504  -0.029
  0.215  -0.030  -8.376  -0.007  -0.227   0.208  -0.029  -8.825
  0.102   0.005  -0.007  -8.088  -0.119   0.099   0.005  -0.007
  0.091   0.024  -0.227  -0.119  -8.197   0.088   0.024  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.005
  0.112  -0.031   0.009   0.048  -0.121   0.112  -0.031   0.009
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.976  -0.258   2.053  -1.580   1.804  -9.325   0.312  -1.303   1.889  -1.193  -0.692   0.114  -0.702  -0.187  -0.982   0.107
 -0.258  10.813   0.366   0.025  -1.906   0.310  -8.506  -0.418   0.049   1.987   0.189  -0.036   0.779  -0.291  -0.036  -0.115
  2.053   0.366   9.135  -2.093  -2.460  -1.301  -0.419  -8.197   1.782   1.632   0.102  -0.067   0.008  -1.292  -0.124   0.011
 -1.580   0.025  -2.093  10.087   0.559   1.891   0.047   1.779  -7.991  -0.840  -0.509   0.047   0.030   0.515   0.743  -0.006
  1.804  -1.906  -2.460   0.559   9.944  -1.194   1.984   1.637  -0.837  -8.402   0.700  -0.075  -1.041   0.227   0.255   0.165
 -9.325   0.310  -1.301   1.891  -1.194   8.940  -0.373   0.634  -2.201   0.680   0.741  -0.141   0.717   0.171   1.085  -0.106
  0.312  -8.506  -0.419   0.047   1.984  -0.373   7.519   0.481  -0.127  -2.083  -0.195   0.043  -0.814   0.312   0.049   0.128
 -1.303  -0.418  -8.197   1.779   1.637   0.634   0.481   8.444  -1.553  -0.886  -0.116   0.064   0.022   1.415   0.032  -0.012
  1.889   0.049   1.782  -7.991  -0.837  -2.201  -0.127  -1.553   7.188   1.127   0.554  -0.075  -0.016  -0.546  -0.803   0.002
 -1.193   1.987   1.632  -0.840  -8.402   0.680  -2.083  -0.886   1.127   8.100  -0.800   0.111   1.106  -0.199  -0.345  -0.183
 -0.692   0.189   0.102  -0.509   0.700   0.741  -0.195  -0.116   0.554  -0.800   3.297  -0.616   0.081   0.039  -0.069  -0.017
  0.114  -0.036  -0.067   0.047  -0.075  -0.141   0.043   0.064  -0.075   0.111  -0.616   0.144  -0.018  -0.004   0.012   0.004
 -0.702   0.779   0.008   0.030  -1.041   0.717  -0.814   0.022  -0.016   1.106   0.081  -0.018   0.624  -0.023   0.074  -0.103
 -0.187  -0.291  -1.292   0.515   0.227   0.171   0.312   1.415  -0.546  -0.199   0.039  -0.004  -0.023   0.510   0.066   0.004
 -0.982  -0.036  -0.124   0.743   0.255   1.085   0.049   0.032  -0.803  -0.345  -0.069   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.115   0.011  -0.006   0.165  -0.106   0.128  -0.012   0.002  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.208  -0.055  -0.017  -0.008  -0.049  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.047  -0.191   0.001   0.023   0.137   0.068   0.017  -0.003  -0.012  -0.011  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.684  -0.011   2.715  -0.251   2.483  -5.096   0.035  -2.091   0.288  -1.974   0.011  -0.038  -0.317  -0.185  -0.195   0.035
 -0.011   9.214   0.088   0.176  -0.867   0.032  -6.239  -0.092  -0.125   0.747  -0.002   0.004   0.274  -0.106  -0.060  -0.015
  2.715   0.088   5.173  -1.974  -3.033  -2.098  -0.099  -3.165   1.629   2.329  -0.076  -0.024   0.027  -0.335  -0.217   0.006
 -0.251   0.176  -1.974   8.196  -0.101   0.292  -0.127   1.622  -5.439  -0.012  -0.085  -0.042   0.013   0.275   0.207  -0.006
  2.483  -0.867  -3.033  -0.101   6.971  -1.980   0.742   2.333  -0.006  -4.521   0.054   0.067  -0.342   0.182  -0.039   0.023
 -5.096   0.032  -2.098   0.292  -1.980   3.246  -0.040   1.646  -0.248   1.563  -0.024   0.030   0.227   0.140   0.119  -0.025
  0.035  -6.239  -0.099  -0.127   0.742  -0.040   4.120   0.081   0.089  -0.604   0.006  -0.003  -0.193   0.074   0.040   0.011
 -2.091  -0.092  -3.165   1.622   2.333   1.646   0.081   1.737  -1.302  -1.832   0.057   0.015  -0.027   0.217   0.185  -0.005
  0.288  -0.125   1.629  -5.439  -0.006  -0.248   0.089  -1.302   3.518   0.023   0.045   0.030  -0.012  -0.199  -0.140   0.005
 -1.974   0.747   2.329  -0.012  -4.521   1.563  -0.604  -1.832   0.023   2.794  -0.012  -0.050   0.236  -0.141   0.046  -0.017
  0.011  -0.002  -0.076  -0.085   0.054  -0.024   0.006   0.057   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.004  -0.024  -0.042   0.067   0.030  -0.003   0.015   0.030  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.274   0.027   0.013  -0.342   0.227  -0.193  -0.027  -0.012   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.335   0.275   0.182   0.140   0.074   0.217  -0.199  -0.141   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.195  -0.060  -0.217   0.207  -0.039   0.119   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.019   7.315
    2        0.504   0.796   6.020   7.320
    3        0.503   0.794   6.019   7.316
    4        0.504   0.795   6.020   7.319
    5        0.503   0.793   6.018   7.313
    6        0.503   0.793   6.018   7.314
    7        0.504   0.795   6.020   7.319
    8        0.504   0.796   6.021   7.321
    9        0.503   0.794   6.019   7.315
   10        0.504   0.796   6.021   7.321
   11        0.504   0.796   6.021   7.321
   12        0.503   0.794   6.019   7.315
   13        0.504   0.795   6.020   7.319
   14        0.503   0.793   6.018   7.313
   15        0.503   0.794   6.018   7.315
   16        0.503   0.793   6.019   7.315
   17        0.504   0.796   6.020   7.320
   18        0.503   0.794   6.020   7.317
   19        0.503   0.793   6.019   7.315
   20        0.504   0.796   6.020   7.320
   21        0.503   0.794   6.019   7.317
   22        0.504   0.795   6.020   7.319
   23        0.503   0.793   6.018   7.313
   24        0.503   0.793   6.018   7.314
   25        0.504   0.795   6.020   7.320
   26        0.504   0.796   6.021   7.321
   27        0.503   0.794   6.019   7.315
   28        0.504   0.796   6.021   7.321
   29        0.504   0.796   6.021   7.322
   30        0.503   0.793   6.019   7.315
   31        0.504   0.795   6.020   7.319
   32        0.503   0.793   6.018   7.313
   33        0.503   0.794   6.018   7.315
   34        0.503   0.793   6.018   7.314
   35        0.504   0.796   6.020   7.320
   36        0.503   0.794   6.020   7.317
   37        1.599   3.542   0.000   5.141
   38        1.600   3.542   0.000   5.141
   39        1.599   3.543   0.000   5.143
   40        1.600   3.541   0.000   5.141
   41        1.598   3.564   0.000   5.162
   42        1.598   3.563   0.000   5.160
   43        1.598   3.562   0.000   5.160
   44        1.598   3.563   0.000   5.160
   45        1.599   3.543   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.543   0.000   5.142
   48        1.600   3.541   0.000   5.141
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.159
   53        1.599   3.543   0.000   5.142
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.141
   57        1.598   3.562   0.000   5.159
   58        1.598   3.562   0.000   5.160
   59        1.598   3.560   0.000   5.158
   60        1.598   3.563   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.142
   63        1.599   3.543   0.000   5.143
   64        1.600   3.542   0.000   5.142
   65        1.598   3.562   0.000   5.160
   66        1.598   3.563   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.563   0.000   5.160
   69        1.599   3.543   0.000   5.142
   70        1.600   3.540   0.000   5.140
   71        1.599   3.543   0.000   5.142
   72        1.600   3.542   0.000   5.142
   73        1.598   3.563   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.159
   76        1.598   3.562   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.542   0.000   5.142
   79        1.599   3.544   0.000   5.143
   80        1.600   3.540   0.000   5.140
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.563   0.000   5.160
   84        1.598   3.562   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.541   0.000   5.141
   87        1.599   3.543   0.000   5.142
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.159
   92        1.598   3.560   0.000   5.158
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.141
   95        1.599   3.543   0.000   5.142
   96        1.600   3.542   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.159
   99        1.598   3.563   0.000   5.160
  100        1.598   3.562   0.000   5.160
  101        1.599   3.543   0.000   5.142
  102        1.600   3.541   0.000   5.141
  103        1.599   3.542   0.000   5.141
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.564   0.000   5.162
  107        1.598   3.563   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.542   0.000   5.141
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.541   0.000   5.141
  113        1.598   3.564   0.000   5.162
  114        1.598   3.563   0.000   5.160
  115        1.598   3.562   0.000   5.160
  116        1.598   3.563   0.000   5.160
  117        1.599   3.543   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.543   0.000   5.142
  120        1.600   3.541   0.000   5.141
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.159
  125        1.599   3.543   0.000   5.142
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.141
  129        1.598   3.562   0.000   5.159
  130        1.598   3.562   0.000   5.160
  131        1.598   3.560   0.000   5.158
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.142
  135        1.599   3.543   0.000   5.143
  136        1.600   3.542   0.000   5.142
  137        1.598   3.562   0.000   5.160
  138        1.598   3.563   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.563   0.000   5.160
  141        1.599   3.543   0.000   5.142
  142        1.600   3.540   0.000   5.140
  143        1.599   3.543   0.000   5.142
  144        1.600   3.542   0.000   5.142
  145        1.598   3.563   0.000   5.160
  146        1.598   3.563   0.000   5.160
  147        1.598   3.562   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.142
  150        1.600   3.542   0.000   5.142
  151        1.599   3.544   0.000   5.143
  152        1.600   3.540   0.000   5.140
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.563   0.000   5.160
  156        1.598   3.562   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.541   0.000   5.141
  159        1.599   3.543   0.000   5.142
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.159
  164        1.598   3.560   0.000   5.158
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.141
  167        1.599   3.543   0.000   5.142
  168        1.600   3.542   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.159
  171        1.598   3.563   0.000   5.160
  172        1.598   3.562   0.000   5.160
  173        1.599   3.543   0.000   5.142
  174        1.600   3.541   0.000   5.141
  175        1.599   3.542   0.000   5.141
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.564   0.000   5.162
  179        1.598   3.563   0.000   5.160
  180        1.598   3.561   0.000   5.158
  181        0.659   1.019   0.000   1.677
  182        0.659   1.021   0.000   1.680
  183        0.659   1.019   0.000   1.678
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.022   0.000   1.681
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.681
  189        0.659   1.021   0.000   1.680
  190        0.659   1.020   0.000   1.678
  191        0.659   1.020   0.000   1.679
  192        0.659   1.021   0.000   1.680
  193        0.659   1.022   0.000   1.681
  194        0.659   1.019   0.000   1.678
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.018   0.000   1.677
  199        0.659   1.018   0.000   1.677
  200        0.659   1.021   0.000   1.680
  201        0.659   1.019   0.000   1.678
  202        0.659   1.020   0.000   1.678
  203        0.659   1.021   0.000   1.680
  204        0.659   1.022   0.000   1.681
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.681
  207        0.659   1.021   0.000   1.680
  208        0.659   1.019   0.000   1.678
  209        0.659   1.020   0.000   1.678
  210        0.659   1.021   0.000   1.680
  211        0.659   1.022   0.000   1.681
  212        0.659   1.019   0.000   1.678
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.018   0.000   1.677
--------------------------------------------------
tot        272.038 576.850 216.6961065.585



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.213   3.303
    3        0.021   0.069   3.215   3.304
    4        0.021   0.069   3.214   3.303
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.306
    7        0.021   0.069   3.213   3.303
    8        0.021   0.069   3.212   3.302
    9        0.021   0.069   3.215   3.304
   10        0.021   0.069   3.212   3.302
   11        0.021   0.069   3.212   3.302
   12        0.021   0.069   3.215   3.304
   13        0.021   0.069   3.214   3.303
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.213   3.303
   18        0.021   0.069   3.214   3.304
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.213   3.303
   21        0.021   0.069   3.214   3.304
   22        0.021   0.069   3.214   3.303
   23        0.021   0.069   3.216   3.306
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.213   3.303
   26        0.021   0.069   3.213   3.302
   27        0.021   0.069   3.214   3.304
   28        0.021   0.069   3.212   3.302
   29        0.021   0.069   3.212   3.302
   30        0.021   0.069   3.215   3.304
   31        0.021   0.069   3.214   3.303
   32        0.021   0.069   3.216   3.306
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.216   3.305
   35        0.021   0.069   3.213   3.303
   36        0.021   0.069   3.214   3.304
   37        0.006   0.137   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.046   0.000   0.054
   42        0.009   0.045   0.000   0.054
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.046   0.000   0.054
   50        0.009   0.045   0.000   0.054
   51        0.012   0.132   0.000   0.143
   52        0.012   0.131   0.000   0.143
   53        0.006   0.137   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.053
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.143
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.119   0.000   0.125
   65        0.009   0.046   0.000   0.054
   66        0.009   0.046   0.000   0.054
   67        0.012   0.132   0.000   0.144
   68        0.012   0.132   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.046   0.000   0.054
   74        0.009   0.046   0.000   0.054
   75        0.012   0.132   0.000   0.143
   76        0.012   0.132   0.000   0.144
   77        0.006   0.137   0.000   0.143
   78        0.006   0.119   0.000   0.125
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.046   0.000   0.054
   82        0.009   0.046   0.000   0.054
   83        0.012   0.132   0.000   0.143
   84        0.012   0.132   0.000   0.143
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.137   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.046   0.000   0.054
   91        0.012   0.131   0.000   0.143
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.054
   98        0.009   0.045   0.000   0.053
   99        0.012   0.131   0.000   0.143
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.054
  106        0.009   0.046   0.000   0.054
  107        0.012   0.131   0.000   0.143
  108        0.012   0.132   0.000   0.143
  109        0.006   0.137   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.046   0.000   0.054
  114        0.009   0.045   0.000   0.054
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.046   0.000   0.054
  122        0.009   0.045   0.000   0.054
  123        0.012   0.132   0.000   0.143
  124        0.012   0.131   0.000   0.143
  125        0.006   0.137   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.053
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.143
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.119   0.000   0.125
  137        0.009   0.046   0.000   0.054
  138        0.009   0.046   0.000   0.054
  139        0.012   0.132   0.000   0.144
  140        0.012   0.132   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.046   0.000   0.054
  146        0.009   0.046   0.000   0.054
  147        0.012   0.132   0.000   0.143
  148        0.012   0.132   0.000   0.144
  149        0.006   0.137   0.000   0.143
  150        0.006   0.119   0.000   0.125
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.046   0.000   0.054
  154        0.009   0.046   0.000   0.054
  155        0.012   0.132   0.000   0.143
  156        0.012   0.132   0.000   0.143
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.137   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.046   0.000   0.054
  163        0.012   0.131   0.000   0.143
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.054
  170        0.009   0.045   0.000   0.053
  171        0.012   0.131   0.000   0.143
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.054
  178        0.009   0.046   0.000   0.054
  179        0.012   0.131   0.000   0.143
  180        0.012   0.132   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.011   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.011   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.011   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.011   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.298  18.893 115.718 136.909

    CHARGE:  cpu time      0.1195: real time      0.1195
    FORLOC:  cpu time      0.0237: real time      0.0237
    FORNL :  cpu time      1.0121: real time      1.0128
    STRESS:  cpu time      7.3356: real time      7.3407
    FORCOR:  cpu time      1.1800: real time      1.1806
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3262.17858  3262.17858  3262.17858
  Ewald  -23375.32885-17315.67194-19373.23444    -0.37553     0.15212  1379.59887
  Hartree  8110.39516 10866.84809 10153.69435    -0.28306     0.08172   653.81280
  E(xc)   -6626.87989 -6634.57224 -6631.39133    -0.00034     0.00076     2.58185
  Local   -3752.63732-12440.43110 -9718.47594     0.66636    -0.23183 -2071.21328
  n-local -2854.07341 -2776.43132 -2808.12975     0.00434    -0.00229     2.40931
  augment  2455.17402  2406.49561  2426.21996    -0.00221    -0.00220    -4.51003
  Kinetic 22783.23778 22632.83182 22691.22304    -0.00111    -0.00771    36.05147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.06607     1.24750     2.08447     0.00844    -0.00943    -1.26901
  in kB       1.23476     0.74555     1.24576     0.00505    -0.00564    -0.75841
  external pressure =        1.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2680.85
      direct lattice vectors                 reciprocal lattice vectors
    11.345499953  0.000017373  0.469187758     0.088277839 -0.000000075 -0.003316842
     0.000017425 16.145633642  0.000098542    -0.000000079  0.061936250 -0.000000381
     0.550733748  0.000090805 14.657794413    -0.002825724 -0.000000414  0.068329258

  length of vectors
    11.355197327 16.145633642 14.668137057     0.088340129  0.061936250  0.068387662


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E+02 0.187E+02 0.185E+02   0.301E+02 -.182E+02 -.181E+02   0.208E+01 -.554E+00 -.487E+00   -.406E-03 0.126E-01 0.111E-03
   -.328E+02 -.171E+02 0.188E+02   0.309E+02 0.166E+02 -.184E+02   0.205E+01 0.519E+00 -.429E+00   -.104E-02 -.116E-01 0.666E-02
   -.323E+02 0.185E+02 0.187E+02   0.303E+02 -.179E+02 -.182E+02   0.209E+01 -.555E+00 -.490E+00   0.329E-02 0.126E-01 -.403E-02
   -.330E+02 -.166E+02 0.193E+02   0.311E+02 0.162E+02 -.189E+02   0.205E+01 0.516E+00 -.436E+00   -.172E-02 -.126E-01 0.267E-02
   -.319E+02 0.185E+02 0.190E+02   0.299E+02 -.180E+02 -.185E+02   0.208E+01 -.552E+00 -.495E+00   0.996E-03 0.129E-01 -.335E-02
   -.329E+02 -.166E+02 0.188E+02   0.310E+02 0.161E+02 -.184E+02   0.205E+01 0.511E+00 -.424E+00   0.186E-02 -.121E-01 0.347E-02
   -.322E+02 0.164E+02 0.198E+02   0.302E+02 -.159E+02 -.194E+02   0.208E+01 -.569E+00 -.497E+00   -.262E-02 0.128E-01 0.281E-02
   -.320E+02 -.164E+02 0.191E+02   0.301E+02 0.158E+02 -.187E+02   0.208E+01 0.560E+00 -.478E+00   -.316E-02 -.127E-01 0.170E-02
   -.323E+02 0.167E+02 0.194E+02   0.304E+02 -.161E+02 -.190E+02   0.208E+01 -.577E+00 -.488E+00   -.350E-02 0.126E-01 -.911E-03
   -.322E+02 -.166E+02 0.198E+02   0.303E+02 0.161E+02 -.194E+02   0.209E+01 0.570E+00 -.497E+00   -.291E-02 -.128E-01 0.268E-02
   -.321E+02 0.162E+02 0.192E+02   0.302E+02 -.156E+02 -.187E+02   0.208E+01 -.562E+00 -.478E+00   -.274E-02 0.127E-01 0.110E-02
   -.323E+02 -.168E+02 0.195E+02   0.303E+02 0.163E+02 -.190E+02   0.208E+01 0.577E+00 -.490E+00   -.309E-02 -.131E-01 -.945E-03
   -.329E+02 0.167E+02 0.193E+02   0.310E+02 -.162E+02 -.189E+02   0.205E+01 -.515E+00 -.435E+00   -.218E-02 0.122E-01 0.298E-02
   -.319E+02 -.185E+02 0.190E+02   0.300E+02 0.180E+02 -.185E+02   0.208E+01 0.553E+00 -.496E+00   0.719E-03 -.127E-01 -.316E-02
   -.329E+02 0.167E+02 0.189E+02   0.310E+02 -.163E+02 -.185E+02   0.205E+01 -.511E+00 -.424E+00   0.227E-02 0.125E-01 0.403E-02
   -.321E+02 -.186E+02 0.186E+02   0.301E+02 0.181E+02 -.181E+02   0.208E+01 0.552E+00 -.487E+00   -.497E-03 -.121E-01 -.228E-03
   -.327E+02 0.172E+02 0.188E+02   0.308E+02 -.168E+02 -.184E+02   0.205E+01 -.518E+00 -.427E+00   -.113E-02 0.117E-01 0.657E-02
   -.323E+02 -.184E+02 0.187E+02   0.303E+02 0.179E+02 -.183E+02   0.209E+01 0.555E+00 -.492E+00   0.279E-02 -.132E-01 -.427E-02
   -.320E+02 0.186E+02 0.185E+02   0.301E+02 -.181E+02 -.181E+02   0.208E+01 -.554E+00 -.487E+00   -.401E-03 0.127E-01 -.746E-04
   -.328E+02 -.171E+02 0.188E+02   0.308E+02 0.166E+02 -.184E+02   0.205E+01 0.519E+00 -.429E+00   -.936E-03 -.117E-01 0.670E-02
   -.323E+02 0.184E+02 0.187E+02   0.303E+02 -.179E+02 -.183E+02   0.209E+01 -.554E+00 -.491E+00   0.338E-02 0.125E-01 -.365E-02
   -.330E+02 -.166E+02 0.193E+02   0.310E+02 0.161E+02 -.189E+02   0.205E+01 0.515E+00 -.436E+00   -.190E-02 -.125E-01 0.252E-02
   -.319E+02 0.185E+02 0.190E+02   0.299E+02 -.180E+02 -.186E+02   0.208E+01 -.551E+00 -.495E+00   0.732E-03 0.132E-01 -.373E-02
   -.329E+02 -.166E+02 0.188E+02   0.310E+02 0.161E+02 -.184E+02   0.205E+01 0.511E+00 -.425E+00   0.225E-02 -.126E-01 0.367E-02
   -.322E+02 0.164E+02 0.199E+02   0.302E+02 -.159E+02 -.194E+02   0.208E+01 -.569E+00 -.498E+00   -.278E-02 0.129E-01 0.296E-02
   -.320E+02 -.164E+02 0.191E+02   0.301E+02 0.158E+02 -.187E+02   0.208E+01 0.560E+00 -.479E+00   -.275E-02 -.127E-01 0.168E-02
   -.323E+02 0.167E+02 0.194E+02   0.303E+02 -.162E+02 -.190E+02   0.208E+01 -.578E+00 -.489E+00   -.323E-02 0.129E-01 -.997E-03
   -.322E+02 -.166E+02 0.198E+02   0.302E+02 0.160E+02 -.194E+02   0.209E+01 0.569E+00 -.497E+00   -.307E-02 -.127E-01 0.222E-02
   -.321E+02 0.162E+02 0.192E+02   0.301E+02 -.156E+02 -.187E+02   0.208E+01 -.561E+00 -.479E+00   -.287E-02 0.127E-01 0.756E-03
   -.322E+02 -.168E+02 0.194E+02   0.303E+02 0.163E+02 -.190E+02   0.208E+01 0.577E+00 -.490E+00   -.310E-02 -.130E-01 -.103E-02
   -.329E+02 0.167E+02 0.193E+02   0.310E+02 -.163E+02 -.189E+02   0.205E+01 -.516E+00 -.435E+00   -.207E-02 0.124E-01 0.278E-02
   -.320E+02 -.185E+02 0.190E+02   0.300E+02 0.180E+02 -.185E+02   0.208E+01 0.552E+00 -.496E+00   0.110E-02 -.125E-01 -.307E-02
   -.329E+02 0.167E+02 0.189E+02   0.310E+02 -.163E+02 -.185E+02   0.205E+01 -.511E+00 -.424E+00   0.195E-02 0.122E-01 0.406E-02
   -.321E+02 -.186E+02 0.185E+02   0.301E+02 0.181E+02 -.181E+02   0.208E+01 0.553E+00 -.486E+00   -.564E-03 -.126E-01 -.657E-04
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   -.100E+03 0.738E+01 0.599E+02   0.112E+03 0.859E+01 -.755E+02   -.124E+02 -.160E+02 0.155E+02   0.204E-02 0.364E-02 0.195E-02
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   0.722E+01 0.198E+02 -.301E+01   -.679E+01 -.190E+02 0.380E+01   -.402E+00 -.788E+00 -.775E+00   0.123E-03 -.167E-03 0.125E-02
   0.727E+01 -.198E+02 -.297E+01   -.683E+01 0.190E+02 0.376E+01   -.409E+00 0.780E+00 -.781E+00   0.122E-03 0.763E-05 0.126E-02
   0.714E+01 0.197E+02 -.298E+01   -.674E+01 -.189E+02 0.378E+01   -.400E+00 -.763E+00 -.787E+00   0.126E-02 -.601E-03 0.466E-03
   0.710E+01 -.197E+02 -.295E+01   -.670E+01 0.189E+02 0.376E+01   -.396E+00 0.761E+00 -.795E+00   0.113E-02 0.839E-03 0.539E-03
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   0.748E+01 -.200E+02 -.337E+01   -.708E+01 0.191E+02 0.415E+01   -.382E+00 0.841E+00 -.743E+00   0.670E-03 0.804E-03 -.449E-03
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 -----------------------------------------------------------------------------------------------
   -.116E+03 0.432E-01 0.117E+03   -.393E-12 -.210E-12 -.145E-11   0.116E+03 -.438E-01 -.121E+03   -.999E-01 -.965E-05 0.101E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59035      3.61856      2.21429         0.007856      0.000701      0.025618
      4.51455      1.76558      4.77768         0.005743      0.034778      0.012593
      1.77380      3.61691      7.10055        -0.004520      0.017249     -0.003755
      4.69741      1.76607      9.66478         0.002800      0.016932     -0.019156
      1.95804      3.61802     11.98668        -0.013479      0.023191     -0.015957
      4.88028      1.76766     14.55081         0.039259      0.009047     -0.004264
      1.58852      8.99362      2.21522        -0.006184      0.028970     -0.014267
      4.51512      7.15178      4.77599         0.023649     -0.023574      0.007358
      1.77166      8.99388      7.10122         0.001095      0.004116      0.004944
      4.70018      7.15194      9.66146        -0.003165     -0.024018     -0.014436
      1.95429      8.99379     11.98763         0.023286      0.025160      0.005492
      4.88345      7.15176     14.54755        -0.003340     -0.003861     -0.000294
      1.58570     14.37976      2.21885         0.001611     -0.015734     -0.019013
      4.51918     12.52767      4.77521        -0.015200     -0.023778     -0.013965
      1.76863     14.37825      7.10498         0.035447     -0.010016     -0.006576
      4.70205     12.52726      9.66072         0.013729     -0.006515      0.024197
      1.95347     14.38034     11.98943         0.006986     -0.035228      0.016164
      4.88577     12.52884     14.54684        -0.010022     -0.018255     -0.006874
      7.26313      3.61850      2.44887         0.006727      0.002242      0.026221
     10.18725      1.76561      5.01218         0.006356      0.034765      0.014482
      7.44658      3.61689      7.33522        -0.005392      0.018295     -0.004711
     10.37023      1.76612      9.89936         0.001020      0.016037     -0.018108
      7.63080      3.61805     12.22127        -0.013912      0.023963     -0.017058
     10.55313      1.76767     14.78540         0.034085      0.009753     -0.005029
      7.26136      8.99355      2.44982        -0.008371      0.030952     -0.014842
     10.18796      7.15183      5.01047         0.021800     -0.025055      0.008561
      7.44456      8.99393      7.33574        -0.002325      0.002769      0.007018
     10.37307      7.15204      9.89604        -0.006957     -0.027577     -0.013458
      7.62715      8.99376     12.22221         0.019397      0.027621      0.005768
     10.55632      7.15184     14.78207        -0.006537     -0.006008      0.001655
      7.25850     14.37975      2.45353        -0.000213     -0.017697     -0.020159
     10.19193     12.52765      5.00988        -0.014221     -0.022553     -0.016340
      7.44135     14.37823      7.33958         0.036556     -0.008393     -0.006861
     10.37481     12.52720      9.89519         0.013064     -0.004203      0.027369
      7.62621     14.38038     12.22415         0.006734     -0.036372      0.015744
     10.55861     12.52888     14.78137        -0.012369     -0.019986     -0.004806
      1.49813      3.72587      3.99458        -0.046290      0.029419     -0.010828
      1.58052      1.87988      1.84183        -0.007655      0.036331     -0.003474
      4.23853      1.65302      1.67035        -0.005625     -0.012467      0.005454
      4.51413      3.50475      4.40646         0.020388     -0.010806      0.004554
     11.34190      0.50230      4.63153         0.027838     -0.002324     -0.026688
      2.75223      4.87817      1.83448        -0.002844     -0.002475     -0.018676
      0.13154      4.22029      1.37688        -0.002406      0.008847      0.022162
      3.05319      1.17810      3.93553        -0.027511     -0.015548      0.011672
      1.67864      3.72316      8.87981        -0.033807      0.025038      0.002680
      1.76420      1.87943      6.72487         0.015530      0.014595      0.004558
      4.42365      1.65138      6.55496        -0.020804     -0.014264      0.021418
      4.69543      3.50532      9.29467         0.011347     -0.018247      0.001090
     11.52454      0.50228      9.51535         0.017290     -0.005531     -0.013284
      2.93503      4.87709      6.72120         0.005773      0.020465     -0.010221
      0.31415      4.21893      6.26359        -0.004217      0.012676     -0.014090
      3.23498      1.17899      8.82193        -0.014346     -0.007958     -0.013623
      1.86360      3.72598     13.76576        -0.006809      0.012062     -0.005564
      1.94975      1.87979     11.61241        -0.021651      0.045425     -0.009451
      4.60679      1.65132     11.44119         0.008487     -0.010235      0.020167
      4.88168      3.50794     14.17920        -0.014736     -0.059040      0.000830
     11.70973      0.50368     14.40215        -0.006055     -0.016880      0.003933
      3.11939      4.87843     11.60591        -0.007343     -0.005413     -0.015897
      0.49751      4.22045     11.14928         0.015715      0.001500     -0.005214
      3.41944      1.18000     13.70707        -0.015767     -0.010027      0.019909
      1.49330      9.10010      3.99289        -0.003188     -0.003288      0.025077
      1.58144      7.25612      1.84604        -0.013411      0.007429     -0.011899
      4.23773      7.04533      1.66877        -0.002438      0.001255     -0.000800
      4.50918      8.88917      4.40637        -0.005326     -0.001415     -0.012573
     11.34958      5.89170      4.63298         0.012219     -0.045340     -0.019291
      2.74758     10.25561      1.83689         0.015356      0.024155     -0.026187
      0.12968      9.59843      1.37760        -0.011408      0.007191     -0.012317
      3.05947      6.54725      3.93652        -0.036583     -0.016066      0.005290
      1.67691      9.10021      8.88037        -0.006477     -0.001107     -0.001883
      1.76227      7.25468      6.73230         0.028482      0.018872      0.008238
      4.42071      7.04538      6.55404        -0.026315     -0.005340      0.034679
      4.69302      8.88913      9.29207        -0.006600      0.003137     -0.010494
     11.53184      5.89031      9.51760         0.022108     -0.030252     -0.027048
      2.93292     10.25461      6.72325         0.005418      0.009950     -0.019396
      0.31416      9.59800      6.26189        -0.009091      0.007960      0.003901
      3.24172      6.54708      8.82420        -0.020660     -0.010689     -0.019105
      1.85972      9.10014     13.76552        -0.026421      0.006380      0.036783
      1.94806      7.25656     11.61817        -0.002149     -0.003277     -0.012408
      4.60500      7.04556     11.43883        -0.004830      0.002716      0.033664
      4.87393      8.89092     14.17840         0.028563     -0.019042      0.006674
     11.71744      5.89120     14.40389         0.006836     -0.010167     -0.019114
      3.11585     10.25402     11.61006         0.012442      0.048450     -0.018252
      0.49853      9.59801     11.14813        -0.038173      0.016091      0.003568
      3.42578      6.54715     13.70829        -0.005495     -0.006358     -0.000604
      1.49502     14.49432      3.99521         0.005117      0.010866      0.022524
      1.58385     12.64066      1.84850         0.012562      0.015979      0.001547
      4.23993     12.42230      1.66799        -0.033410     -0.023758      0.009253
      4.51069     14.26585      4.40112        -0.020763     -0.043746     -0.009347
     11.35325     11.26724      4.62910        -0.006867      0.006467     -0.015831
      2.74033     15.64333      1.83509         0.018241      0.012422     -0.012642
      0.12346     14.96730      1.37593        -0.015252      0.007460     -0.012941
      3.05862     11.92523      3.93773         0.017229     -0.000098     -0.003673
      1.67749     14.49292      8.88214        -0.004138      0.012178      0.008208
      1.76996     12.63807      6.73335        -0.014827      0.056366      0.000821
      4.42461     12.41977      6.55435        -0.006624     -0.012095     -0.006939
      4.69234     14.26589      9.28842        -0.008851     -0.035941     -0.003564
     11.53701     11.26741      9.51538        -0.008128      0.004159     -0.017399
      2.92533     15.64196      6.72176        -0.001969      0.020847      0.003188
      0.30787     14.96635      6.26122        -0.016668      0.009499      0.014467
      3.24342     11.92539      8.82329        -0.004197     -0.009548      0.019262
      1.86262     14.49451     13.76678        -0.021790      0.013289      0.021037
      1.95326     12.64118     11.61798         0.022881      0.009067      0.005159
      4.61013     12.41987     11.44093        -0.048930     -0.030277     -0.007992
      4.87603     14.26606     14.17142         0.016004     -0.007712      0.003904
     11.71928     11.26862     14.40194         0.011361     -0.022449     -0.014017
      3.10831     15.64340     11.60899         0.029691      0.004517     -0.028100
      0.49232     14.96827     11.14741        -0.029263      0.016655      0.007077
      3.42593     11.92699     13.70994        -0.004647     -0.013252     -0.016074
      7.17094      3.72583      4.22918        -0.048759      0.030103     -0.009603
      7.25322      1.87988      2.07649        -0.007795      0.035287     -0.003857
      9.91119      1.65299      1.90500        -0.004056     -0.011868      0.003468
     10.18696      3.50479      4.64102         0.018130     -0.011759      0.003391
      5.66916      0.50225      4.39694         0.027651     -0.000870     -0.026858
      8.42496      4.87814      2.06912        -0.002746     -0.001868     -0.019037
      5.80426      4.22030      1.61152        -0.001770      0.008656      0.019706
      8.72588      1.17807      4.17011        -0.027441     -0.015378      0.013134
      7.35140      3.72318      9.11432        -0.033853      0.025163      0.005637
      7.43695      1.87956      6.95951         0.015853      0.011068      0.003912
     10.09648      1.65143      6.78952        -0.023153     -0.014860      0.021354
     10.36820      3.50530      9.52927         0.010209     -0.017577      0.000585
      5.85183      0.50227      9.28069         0.016289     -0.007231     -0.012109
      8.60776      4.87698      6.95583         0.007357      0.022778     -0.010993
      5.98694      4.21897      6.49828        -0.004885      0.012595     -0.014337
      8.90774      1.17899      9.05653        -0.013672     -0.007384     -0.013622
      7.53640      3.72596     14.00026        -0.008450      0.013065     -0.002853
      7.62246      1.87995     11.84698        -0.019508      0.041432     -0.009692
     10.27962      1.65141     11.67582         0.006223     -0.011364      0.019845
     10.55446      3.50797     14.41383        -0.015611     -0.059876      0.000672
      6.03712      0.50372     14.16767        -0.007372     -0.017217      0.004322
      8.79217      4.87840     11.84047        -0.007379     -0.002717     -0.015594
      6.17021      4.22051     11.38390         0.016348      0.001405     -0.005402
      9.09203      1.18003     13.94169        -0.012952     -0.009194      0.018513
      7.16603      9.10006      4.22745        -0.003488     -0.002740      0.025902
      7.25416      7.25621      2.08064        -0.012789      0.003777     -0.012432
      9.91051      7.04535      1.90345        -0.003411      0.001234     -0.004204
     10.18197      8.88919      4.64094        -0.005884     -0.001015     -0.012840
      5.67689      5.89173      4.39837         0.011430     -0.048450     -0.017316
      8.42031     10.25552      2.07150         0.017003      0.025147     -0.026466
      5.80243      9.59848      1.61227        -0.010779      0.007072     -0.014810
      8.73218      6.54733      4.17107        -0.035615     -0.015728      0.006791
      7.34975      9.10018      9.11497        -0.009230      0.000500     -0.002093
      7.43495      7.25477      6.96689         0.031116      0.016185      0.008347
     10.09355      7.04543      6.78864        -0.028355     -0.006242      0.033117
     10.36584      8.88915      9.52670        -0.008782      0.003061     -0.011370
      5.85909      5.89034      9.28300         0.022045     -0.031410     -0.026620
      8.60564     10.25475      6.95794         0.006906      0.005855     -0.022644
      5.98691      9.59797      6.49652        -0.008235      0.008191      0.001617
      8.91442      6.54707      9.05883        -0.018281     -0.010053     -0.021819
      7.53250      9.10008     14.00007        -0.028267      0.007625      0.038527
      7.62082      7.25675     11.85280        -0.002890     -0.008029     -0.013831
     10.27783      7.04560     11.67352        -0.008029      0.001554      0.032317
     10.54673      8.89095     14.41297         0.027623     -0.018942      0.006438
      6.04467      5.89121     14.16928         0.006953     -0.011096     -0.018760
      8.78849     10.25401     11.84470         0.014898      0.049733     -0.019840
      6.17125      9.59799     11.38280        -0.037641      0.016338      0.001088
      9.09846      6.54716     13.94287        -0.003352     -0.005609      0.001566
      7.16779     14.49431      4.22989         0.005390      0.010651      0.021742
      7.25666     12.64056      2.08313         0.011465      0.018056      0.001974
      9.91265     12.42234      1.90269        -0.032976     -0.023941      0.005862
     10.18339     14.26581      4.63569        -0.018009     -0.041971     -0.007899
      5.68045     11.26717      4.39450        -0.006951      0.009802     -0.016975
      8.41302     15.64334      2.06973         0.018566      0.012258     -0.013015
      5.79613     14.96726      1.61057        -0.013420      0.006739     -0.011431
      8.73143     11.92522      4.17242         0.015778     -0.001190     -0.006434
      7.35027     14.49290      9.11673        -0.005728      0.012606      0.008860
      7.44279     12.63807      6.96799        -0.017078      0.057568     -0.000564
     10.09736     12.41982      6.78892        -0.005989     -0.012181     -0.005214
     10.36509     14.26599      9.52294        -0.008668     -0.039071     -0.003266
      5.86422     11.26753      9.28078        -0.006905      0.000772     -0.016558
      8.59814     15.64197      6.95636        -0.003320      0.021168      0.003600
      5.98060     14.96635      6.49578        -0.016362      0.009367      0.015027
      8.91609     11.92538      9.05778        -0.002088     -0.008838      0.021618
      7.53545     14.49453     14.00143        -0.022147      0.013376      0.022271
      7.62601     12.64129     11.85262         0.022741      0.007510      0.004846
     10.28292     12.41991     11.67563        -0.050180     -0.031084     -0.012076
     10.54875     14.26610     14.40598         0.015502     -0.008244      0.004164
      6.04648     11.26870     14.16732         0.012228     -0.026339     -0.013215
      8.78101     15.64334     11.84361         0.031278      0.006958     -0.028613
      6.16517     14.96834     11.38202        -0.030551      0.016676      0.006913
      9.09866     11.92695     13.94453        -0.003145     -0.012792     -0.015829
     11.49095      4.35894      5.13543         0.023957     -0.024290      0.011749
      2.88312      1.02832      2.34079         0.015828     -0.000768     -0.001558
     11.67344      4.35862     10.02102         0.020135     -0.031991      0.031933
      3.06738      1.02864      7.22614         0.007300     -0.031872      0.006321
     11.85886      4.35932     14.90766         0.006534      0.000007     -0.008481
      3.25150      1.02849     12.11236         0.009143      0.001232      0.015176
     11.49009      9.73626      5.13473         0.009716      0.008405      0.011904
      2.88878      6.40891      2.34072         0.023359     -0.005908     -0.000997
     11.67324      9.73657     10.02153         0.024536      0.006003     -0.003657
      3.07187      6.40844      7.22761        -0.003198      0.003512     -0.004239
     11.85635      9.73730     14.90803        -0.004177     -0.006446      0.000132
      3.25639      6.40939     12.11171         0.007538     -0.008189      0.017375
     11.48516     15.11744      5.13555         0.010655     -0.007169      0.018016
      2.88919     11.78733      2.34031         0.016158      0.030623      0.030689
     11.66764     15.11769     10.02172         0.015093     -0.005432      0.003581
      3.07433     11.78648      7.22703         0.006108      0.000650     -0.007042
     11.85178     15.11720     14.90715         0.010731      0.031260      0.005217
      3.25730     11.78684     12.11257         0.020878      0.025750      0.009668
      5.81821      4.35887      4.90097         0.024021     -0.021224      0.006986
      8.55586      1.02832      2.57541         0.014071     -0.001200     -0.002167
      6.00073      4.35861      9.78645         0.017902     -0.031290      0.030851
      8.74012      1.02870      7.46071         0.009447     -0.033238      0.005999
      6.18611      4.35930     14.67303         0.006976     -0.000409     -0.007056
      8.92423      1.02846     12.34687         0.009386      0.004284      0.018412
      5.81733      9.73631      4.90008         0.009499      0.003402      0.014599
      8.56149      6.40889      2.57529         0.024156     -0.005093     -0.001850
      6.00049      9.73662      9.78692         0.024923      0.004033     -0.003522
      8.74463      6.40835      7.46209        -0.003150      0.007483      0.000303
      6.18359      9.73727     14.67343        -0.003438     -0.005305      0.000806
      8.92900      6.40940     12.34631         0.012052     -0.009480      0.017473
      5.81237     15.11741      4.90091         0.012441     -0.006921      0.020815
      8.56194     11.78722      2.57493         0.017455      0.032487      0.032763
      5.99485     15.11762      9.78718         0.017523     -0.002411      0.001418
      8.74709     11.78645      7.46153         0.007270      0.005265     -0.004181
      6.17907     15.11716     14.67262         0.010021      0.032793      0.004526
      8.93000     11.78679     12.34710         0.023001      0.029246      0.011899
 -----------------------------------------------------------------------------------
    total drift:                                0.016911     -0.000661     -4.359704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.14267569 eV

  energy  without entropy=    -2068.14267569  energy(sigma->0) =    -2068.14267569

 d Force = 0.2735027E-02[ 0.141E-02, 0.406E-02]  d Energy = 0.1520326E-02 0.121E-02
 d Force =-0.9134546E+01[-0.912E+01,-0.915E+01]  d Ewald  =-0.5206152E+00-0.861E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8755: real time      2.8774


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0445: real time      0.0799
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23627.67 KBytes
  max/ min on nodes  :       5907.05       5906.78

    ORTHCH:  cpu time      0.9491: real time      0.9499
     LOOP+:  cpu time    104.2174: real time    104.4001


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1100: real time      1.1107
    SETDIJ:  cpu time      1.7488: real time      1.7497
     EDDAV:  cpu time     13.8161: real time     13.8238
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.3699: real time      0.3699
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     17.0478: real time     17.0571

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1843589E-02  (-0.1301384E+00)
 number of electron    1296.0000047 magnetization     144.0000015
 augmentation part      230.4302752 magnetization     100.9376028

 Broyden mixing:
  rms(total) = 0.55930E-01    rms(broyden)= 0.55817E-01
  rms(prec ) = 0.56877E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.08869346
  Ewald energy   TEWEN  =    -60053.64019502
  -Hartree energ DENC   =    -29129.58507946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.90205895
  PAW double counting   =    190156.13702236  -191031.17917880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7951.16621981
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14086373 eV

  energy without entropy =    -2068.14086373  energy(sigma->0) =    -2068.14086373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1250: real time      1.1390
    SETDIJ:  cpu time      1.7605: real time      1.7615
    EDDIAG:  cpu time      2.4671: real time      2.4689
  RMM-DIIS:  cpu time      8.4437: real time      8.4506
    ORTHCH:  cpu time      0.7709: real time      0.7716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3726: real time      0.3736
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9419: real time     14.9673

 eigenvalue-minimisations  :  3593
 total energy-change (2. order) :-0.3524952E-02  (-0.2906305E-02)
 number of electron    1296.0000047 magnetization     144.0000015
 augmentation part      230.4481393 magnetization     100.9385809

 Broyden mixing:
  rms(total) = 0.41422E-01    rms(broyden)= 0.41401E-01
  rms(prec ) = 0.42115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  0.5658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.08869346
  Ewald energy   TEWEN  =    -60053.64019502
  -Hartree energ DENC   =    -29134.14795174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.27167537
  PAW double counting   =    190154.00897943  -191028.96254522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7947.06507953
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14438868 eV

  energy without entropy =    -2068.14438868  energy(sigma->0) =    -2068.14438868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1220: real time      1.1398
    SETDIJ:  cpu time      1.7512: real time      1.7519
    EDDIAG:  cpu time      2.4612: real time      2.4694
  RMM-DIIS:  cpu time      8.9304: real time      8.9377
    ORTHCH:  cpu time      0.6922: real time      0.6981
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3628: real time      0.3635
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.3222: real time     15.3628

 eigenvalue-minimisations  :  3823
 total energy-change (2. order) :-0.1354130E-02  (-0.6063075E-03)
 number of electron    1296.0000047 magnetization     144.0000015
 augmentation part      230.4006934 magnetization     100.9425699

 Broyden mixing:
  rms(total) = 0.29386E-01    rms(broyden)= 0.29362E-01
  rms(prec ) = 0.29934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.7215  0.3730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.08869346
  Ewald energy   TEWEN  =    -60053.64019502
  -Hartree energ DENC   =    -29135.52032362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.28868996
  PAW double counting   =    190150.36356607  -191025.44780044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.58040780
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14574281 eV

  energy without entropy =    -2068.14574281  energy(sigma->0) =    -2068.14574281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1831: real time      1.1972
    SETDIJ:  cpu time      1.7579: real time      1.7586
    EDDIAG:  cpu time      2.4770: real time      2.4787
  RMM-DIIS:  cpu time      8.5407: real time      8.5486
    ORTHCH:  cpu time      0.7290: real time      0.7292
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3725: real time      0.3777
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0625: real time     15.0922

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) :-0.8466742E-04  (-0.1316970E-03)
 number of electron    1296.0000047 magnetization     144.0000015
 augmentation part      230.4158626 magnetization     100.9371071

 Broyden mixing:
  rms(total) = 0.12768E-01    rms(broyden)= 0.12722E-01
  rms(prec ) = 0.13141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.9886  0.6427  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.08869346
  Ewald energy   TEWEN  =    -60053.64019502
  -Hartree energ DENC   =    -29136.05166419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.35147798
  PAW double counting   =    190144.22285660  -191019.23303987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7945.18599101
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14582748 eV

  energy without entropy =    -2068.14582748  energy(sigma->0) =    -2068.14582748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1373
    SETDIJ:  cpu time      1.7601: real time      1.7609
    EDDIAG:  cpu time      2.4450: real time      2.4468
  RMM-DIIS:  cpu time      7.1872: real time      7.1936
    ORTHCH:  cpu time      0.7891: real time      0.7897
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.3034: real time     13.3288

 eigenvalue-minimisations  :  2817
 total energy-change (2. order) :-0.6428630E-04  (-0.3045442E-04)
 number of electron    1296.0000047 magnetization     144.0000015
 augmentation part      230.4158626 magnetization     100.9371071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3261.08869346
  Ewald energy   TEWEN  =    -60053.64019502
  -Hartree energ DENC   =    -29136.38183057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.33362086
  PAW double counting   =    190136.83716812  -191011.85645566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7944.82892753
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14589177 eV

  energy without entropy =    -2068.14589177  energy(sigma->0) =    -2068.14589177


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7154       2 -54.7154       3 -54.7130       4 -54.7162       5 -54.7149
       6 -54.7153       7 -54.7126       8 -54.7103       9 -54.7122      10 -54.7120
      11 -54.7103      12 -54.7121      13 -54.7160      14 -54.7152      15 -54.7152
      16 -54.7153      17 -54.7152      18 -54.7129      19 -54.7153      20 -54.7155
      21 -54.7129      22 -54.7163      23 -54.7148      24 -54.7154      25 -54.7124
      26 -54.7105      27 -54.7122      28 -54.7120      29 -54.7102      30 -54.7123
      31 -54.7160      32 -54.7149      33 -54.7151      34 -54.7154      35 -54.7151
      36 -54.7130      37 -76.9858      38 -76.9679      39 -76.9966      40 -76.9598
      41 -77.2618      42 -77.2526      43 -76.8981      44 -76.8964      45 -76.9845
      46 -76.9683      47 -76.9994      48 -76.9600      49 -77.2596      50 -77.2533
      51 -76.8946      52 -76.8963      53 -76.9855      54 -76.9683      55 -77.0001
      56 -76.9567      57 -77.2568      58 -77.2525      59 -76.8928      60 -76.8950
      61 -76.9931      62 -76.9674      63 -76.9878      64 -76.9656      65 -77.2478
      66 -77.2492      67 -76.8921      68 -76.8951      69 -76.9878      70 -76.9628
      71 -76.9908      72 -76.9679      73 -77.2500      74 -77.2459      75 -76.8937
      76 -76.8930      77 -76.9911      78 -76.9663      79 -76.9935      80 -76.9624
      81 -77.2465      82 -77.2472      83 -76.8950      84 -76.8932      85 -77.0003
      86 -76.9603      87 -76.9851      88 -76.9687      89 -77.2525      90 -77.2592
      91 -76.8964      92 -76.8930      93 -76.9972      94 -76.9568      95 -76.9856
      96 -76.9681      97 -77.2518      98 -77.2568      99 -76.8946     100 -76.8980
     101 -76.9994     102 -76.9593     103 -76.9857     104 -76.9689     105 -77.2539
     106 -77.2620     107 -76.8964     108 -76.8949     109 -76.9856     110 -76.9679
     111 -76.9967     112 -76.9597     113 -77.2616     114 -77.2526     115 -76.8981
     116 -76.8965     117 -76.9850     118 -76.9686     119 -76.9995     120 -76.9602
     121 -77.2594     122 -77.2535     123 -76.8945     124 -76.8963     125 -76.9856
     126 -76.9684     127 -77.0000     128 -76.9565     129 -77.2564     130 -77.2527
     131 -76.8930     132 -76.8947     133 -76.9931     134 -76.9674     135 -76.9875
     136 -76.9658     137 -77.2472     138 -77.2493     139 -76.8918     140 -76.8950
     141 -76.9875     142 -76.9628     143 -76.9905     144 -76.9681     145 -77.2499
     146 -77.2462     147 -76.8935     148 -76.8927     149 -76.9909     150 -76.9666
     151 -76.9930     152 -76.9626     153 -77.2465     154 -77.2475     155 -76.8949
     156 -76.8930     157 -77.0000     158 -76.9600     159 -76.9845     160 -76.9687
     161 -77.2526     162 -77.2592     163 -76.8960     164 -76.8928     165 -76.9971
     166 -76.9568     167 -76.9858     168 -76.9676     169 -77.2519     170 -77.2565
     171 -76.8945     172 -76.8980     173 -76.9995     174 -76.9592     175 -76.9854
     176 -76.9689     177 -77.2537     178 -77.2621     179 -76.8965     180 -76.8948
     181 -89.9379     182 -89.9389     183 -89.9360     184 -89.9421     185 -89.9331
     186 -89.9390     187 -89.9364     188 -89.9345     189 -89.9348     190 -89.9374
     191 -89.9372     192 -89.9368     193 -89.9395     194 -89.9363     195 -89.9388
     196 -89.9334     197 -89.9422     198 -89.9380     199 -89.9381     200 -89.9388
     201 -89.9362     202 -89.9423     203 -89.9335     204 -89.9393     205 -89.9365
     206 -89.9344     207 -89.9353     208 -89.9378     209 -89.9374     210 -89.9368
     211 -89.9391     212 -89.9360     213 -89.9389     214 -89.9332     215 -89.9422
     216 -89.9380



 E-fermi :   1.2097     XC(G=0): -10.3032     alpha+bet : -9.3215

 Fermi energy:         1.2097201544

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7085      1.00000
      2     -19.5578      1.00000
      3     -19.5511      1.00000
      4     -19.5381      1.00000
      5     -19.5365      1.00000
      6     -19.4622      1.00000
      7     -19.4622      1.00000
      8     -19.4144      1.00000
      9     -19.4117      1.00000
     10     -19.4073      1.00000
     11     -19.4072      1.00000
     12     -19.4064      1.00000
     13     -19.4059      1.00000
     14     -19.3897      1.00000
     15     -19.3897      1.00000
     16     -19.3824      1.00000
     17     -19.3823      1.00000
     18     -19.3439      1.00000
     19     -19.3439      1.00000
     20     -19.3233      1.00000
     21     -19.3233      1.00000
     22     -19.3148      1.00000
     23     -19.3148      1.00000
     24     -19.2838      1.00000
     25     -19.2837      1.00000
     26     -19.2770      1.00000
     27     -19.2770      1.00000
     28     -19.2647      1.00000
     29     -19.2598      1.00000
     30     -19.2590      1.00000
     31     -19.2563      1.00000
     32     -19.2451      1.00000
     33     -19.2433      1.00000
     34     -19.2372      1.00000
     35     -19.2369      1.00000
     36     -19.1936      1.00000
     37     -18.3698      1.00000
     38     -18.3675      1.00000
     39     -18.3661      1.00000
     40     -18.3639      1.00000
     41     -18.3637      1.00000
     42     -18.3624      1.00000
     43     -18.3025      1.00000
     44     -18.2950      1.00000
     45     -18.2949      1.00000
     46     -18.2913      1.00000
     47     -18.2913      1.00000
     48     -18.2907      1.00000
     49     -18.2906      1.00000
     50     -18.2872      1.00000
     51     -18.2871      1.00000
     52     -18.2692      1.00000
     53     -18.2691      1.00000
     54     -18.2670      1.00000
     55     -18.2668      1.00000
     56     -18.2548      1.00000
     57     -18.2531      1.00000
     58     -18.2282      1.00000
     59     -18.2282      1.00000
     60     -18.2177      1.00000
     61     -18.2169      1.00000
     62     -18.2155      1.00000
     63     -18.2152      1.00000
     64     -18.1771      1.00000
     65     -18.1771      1.00000
     66     -18.1571      1.00000
     67     -18.1570      1.00000
     68     -18.1178      1.00000
     69     -18.1170      1.00000
     70     -18.0903      1.00000
     71     -18.0891      1.00000
     72     -18.0846      1.00000
     73     -18.0846      1.00000
     74     -18.0622      1.00000
     75     -18.0622      1.00000
     76     -18.0608      1.00000
     77     -18.0607      1.00000
     78     -18.0492      1.00000
     79     -18.0314      1.00000
     80     -18.0239      1.00000
     81     -18.0227      1.00000
     82     -18.0165      1.00000
     83     -18.0164      1.00000
     84     -18.0164      1.00000
     85     -18.0151      1.00000
     86     -18.0080      1.00000
     87     -18.0070      1.00000
     88     -18.0066      1.00000
     89     -18.0057      1.00000
     90     -17.9973      1.00000
     91     -17.9973      1.00000
     92     -17.9968      1.00000
     93     -17.9967      1.00000
     94     -17.9939      1.00000
     95     -17.9938      1.00000
     96     -17.9888      1.00000
     97     -17.9879      1.00000
     98     -17.9826      1.00000
     99     -17.9823      1.00000
    100     -17.9819      1.00000
    101     -17.9816      1.00000
    102     -17.9804      1.00000
    103     -17.9761      1.00000
    104     -17.9760      1.00000
    105     -17.9709      1.00000
    106     -17.9709      1.00000
    107     -17.9707      1.00000
    108     -17.9696      1.00000
    109     -17.9680      1.00000
    110     -17.9680      1.00000
    111     -17.9672      1.00000
    112     -17.9670      1.00000
    113     -17.9534      1.00000
    114     -17.9530      1.00000
    115     -17.9483      1.00000
    116     -17.9475      1.00000
    117     -17.9471      1.00000
    118     -17.9462      1.00000
    119     -17.9283      1.00000
    120     -17.9282      1.00000
    121     -17.9267      1.00000
    122     -17.9267      1.00000
    123     -17.9252      1.00000
    124     -17.9236      1.00000
    125     -17.9212      1.00000
    126     -17.9212      1.00000
    127     -17.9184      1.00000
    128     -17.9167      1.00000
    129     -17.9160      1.00000
    130     -17.9159      1.00000
    131     -17.9148      1.00000
    132     -17.9147      1.00000
    133     -17.9081      1.00000
    134     -17.9068      1.00000
    135     -17.9024      1.00000
    136     -17.8964      1.00000
    137     -17.8963      1.00000
    138     -17.8942      1.00000
    139     -17.8942      1.00000
    140     -17.8889      1.00000
    141     -17.8889      1.00000
    142     -17.8839      1.00000
    143     -17.8815      1.00000
    144     -17.8482      1.00000
    145      -6.8985      1.00000
    146      -6.8969      1.00000
    147      -6.8416      1.00000
    148      -6.8411      1.00000
    149      -6.8390      1.00000
    150      -6.8347      1.00000
    151      -6.8346      1.00000
    152      -6.7788      1.00000
    153      -6.7768      1.00000
    154      -6.7750      1.00000
    155      -6.7742      1.00000
    156      -6.7458      1.00000
    157      -6.7458      1.00000
    158      -6.7270      1.00000
    159      -6.7270      1.00000
    160      -6.7264      1.00000
    161      -6.7263      1.00000
    162      -6.7213      1.00000
    163      -6.7197      1.00000
    164      -6.7197      1.00000
    165      -6.7190      1.00000
    166      -6.7138      1.00000
    167      -6.7091      1.00000
    168      -6.6953      1.00000
    169      -6.6750      1.00000
    170      -6.6749      1.00000
    171      -6.6729      1.00000
    172      -6.6728      1.00000
    173      -6.6675      1.00000
    174      -6.6674      1.00000
    175      -6.5890      1.00000
    176      -6.5890      1.00000
    177      -6.5813      1.00000
    178      -6.5812      1.00000
    179      -6.5790      1.00000
    180      -6.5778      1.00000
    181      -5.7026      1.00000
    182      -5.7026      1.00000
    183      -5.7012      1.00000
    184      -5.7012      1.00000
    185      -5.6261      1.00000
    186      -5.6225      1.00000
    187      -5.5753      1.00000
    188      -5.5737      1.00000
    189      -5.5707      1.00000
    190      -5.5701      1.00000
    191      -5.5347      1.00000
    192      -5.5347      1.00000
    193      -5.4898      1.00000
    194      -5.4898      1.00000
    195      -5.4847      1.00000
    196      -5.4846      1.00000
    197      -5.4806      1.00000
    198      -5.4798      1.00000
    199      -5.4756      1.00000
    200      -5.4746      1.00000
    201      -5.4458      1.00000
    202      -5.4457      1.00000
    203      -5.4397      1.00000
    204      -5.4396      1.00000
    205      -5.4375      1.00000
    206      -5.4374      1.00000
    207      -5.4359      1.00000
    208      -5.4348      1.00000
    209      -5.4328      1.00000
    210      -5.4325      1.00000
    211      -5.4310      1.00000
    212      -5.4306      1.00000
    213      -5.4299      1.00000
    214      -5.4162      1.00000
    215      -5.4162      1.00000
    216      -5.4161      1.00000
    217      -5.4154      1.00000
    218      -5.4140      1.00000
    219      -5.4132      1.00000
    220      -5.3858      1.00000
    221      -5.3709      1.00000
    222      -5.3708      1.00000
    223      -5.3695      1.00000
    224      -5.3694      1.00000
    225      -5.3412      1.00000
    226      -5.3412      1.00000
    227      -5.3164      1.00000
    228      -5.3158      1.00000
    229      -5.3132      1.00000
    230      -5.3121      1.00000
    231      -5.3090      1.00000
    232      -5.3008      1.00000
    233      -5.2047      1.00000
    234      -5.1990      1.00000
    235      -5.1972      1.00000
    236      -5.1919      1.00000
    237      -5.1896      1.00000
    238      -5.1830      1.00000
    239      -5.1829      1.00000
    240      -5.1802      1.00000
    241      -5.1801      1.00000
    242      -5.1333      1.00000
    243      -5.1333      1.00000
    244      -5.1276      1.00000
    245      -5.1275      1.00000
    246      -5.1072      1.00000
    247      -5.1071      1.00000
    248      -5.1064      1.00000
    249      -5.1063      1.00000
    250      -5.0895      1.00000
    251      -5.0882      1.00000
    252      -5.0869      1.00000
    253      -5.0634      1.00000
    254      -5.0595      1.00000
    255      -5.0380      1.00000
    256      -5.0379      1.00000
    257      -5.0281      1.00000
    258      -5.0279      1.00000
    259      -5.0079      1.00000
    260      -5.0079      1.00000
    261      -4.9786      1.00000
    262      -4.9782      1.00000
    263      -4.9781      1.00000
    264      -4.9779      1.00000
    265      -4.9763      1.00000
    266      -4.9699      1.00000
    267      -4.9689      1.00000
    268      -4.9498      1.00000
    269      -4.9485      1.00000
    270      -4.9014      1.00000
    271      -4.9013      1.00000
    272      -4.8980      1.00000
    273      -4.8979      1.00000
    274      -4.8893      1.00000
    275      -4.8880      1.00000
    276      -4.8880      1.00000
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    278      -4.8838      1.00000
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    280      -4.8769      1.00000
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    282      -4.8459      1.00000
    283      -4.8430      1.00000
    284      -4.7394      1.00000
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    286      -4.7389      1.00000
    287      -4.7333      1.00000
    288      -4.7332      1.00000
    289      -4.6321      1.00000
    290      -4.6310      1.00000
    291      -4.6299      1.00000
    292      -4.6288      1.00000
    293      -4.5833      1.00000
    294      -4.5833      1.00000
    295      -4.5828      1.00000
    296      -4.5828      1.00000
    297      -4.5452      1.00000
    298      -4.5414      1.00000
    299      -4.5154      1.00000
    300      -4.5153      1.00000
    301      -4.5122      1.00000
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    303      -4.5086      1.00000
    304      -4.5071      1.00000
    305      -4.5059      1.00000
    306      -4.5046      1.00000
    307      -4.4737      1.00000
    308      -4.4736      1.00000
    309      -4.4695      1.00000
    310      -4.4693      1.00000
    311      -4.4648      1.00000
    312      -4.4647      1.00000
    313      -4.3890      1.00000
    314      -4.3871      1.00000
    315      -4.3859      1.00000
    316      -4.3764      1.00000
    317      -4.3763      1.00000
    318      -4.3572      1.00000
    319      -4.3550      1.00000
    320      -4.3106      1.00000
    321      -4.3053      1.00000
    322      -4.2788      1.00000
    323      -4.2788      1.00000
    324      -4.2697      1.00000
    325      -4.2343      1.00000
    326      -4.2323      1.00000
    327      -4.1877      1.00000
    328      -4.1873      1.00000
    329      -4.1861      1.00000
    330      -4.1857      1.00000
    331      -4.1791      1.00000
    332      -4.1322      1.00000
    333      -4.1301      1.00000
    334      -4.1273      1.00000
    335      -4.1273      1.00000
    336      -4.1246      1.00000
    337      -4.1246      1.00000
    338      -4.1114      1.00000
    339      -4.1029      1.00000
    340      -4.1029      1.00000
    341      -4.0899      1.00000
    342      -4.0896      1.00000
    343      -4.0871      1.00000
    344      -4.0862      1.00000
    345      -4.0623      1.00000
    346      -4.0612      1.00000
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    349      -3.9719      1.00000
    350      -3.9718      1.00000
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    372      -3.4584      1.00000
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    374      -3.4532      1.00000
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    376      -3.4448      1.00000
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    379      -3.4435      1.00000
    380      -3.4273      1.00000
    381      -3.4264      1.00000
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    383      -3.1944      1.00000
    384      -3.1928      1.00000
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    389      -3.1564      1.00000
    390      -3.1560      1.00000
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    395      -3.0675      1.00000
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    398      -3.0347      1.00000
    399      -2.9995      1.00000
    400      -2.9556      1.00000
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    402      -2.9285      1.00000
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    404      -2.9033      1.00000
    405      -2.9023      1.00000
    406      -2.8908      1.00000
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    411      -2.8704      1.00000
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    426      -2.6242      1.00000
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    429      -2.6163      1.00000
    430      -2.5865      1.00000
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    896      12.2796      0.00000
 Fermi energy:         1.2097201544

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4717      1.00000
      2     -19.3170      1.00000
      3     -19.3099      1.00000
      4     -19.2991      1.00000
      5     -19.2975      1.00000
      6     -19.2192      1.00000
      7     -19.2192      1.00000
      8     -19.1709      1.00000
      9     -19.1683      1.00000
     10     -19.1665      1.00000
     11     -19.1664      1.00000
     12     -19.1624      1.00000
     13     -19.1619      1.00000
     14     -19.1404      1.00000
     15     -19.1404      1.00000
     16     -19.1324      1.00000
     17     -19.1323      1.00000
     18     -19.1015      1.00000
     19     -19.1015      1.00000
     20     -19.0766      1.00000
     21     -19.0765      1.00000
     22     -19.0674      1.00000
     23     -19.0673      1.00000
     24     -19.0345      1.00000
     25     -19.0345      1.00000
     26     -19.0271      1.00000
     27     -19.0271      1.00000
     28     -19.0129      1.00000
     29     -19.0118      1.00000
     30     -19.0003      1.00000
     31     -18.9913      1.00000
     32     -18.9890      1.00000
     33     -18.9872      1.00000
     34     -18.9802      1.00000
     35     -18.9797      1.00000
     36     -18.9381      1.00000
     37     -18.1938      1.00000
     38     -18.1907      1.00000
     39     -18.1627      1.00000
     40     -18.1595      1.00000
     41     -18.1592      1.00000
     42     -18.1579      1.00000
     43     -18.0785      1.00000
     44     -18.0785      1.00000
     45     -18.0748      1.00000
     46     -18.0741      1.00000
     47     -18.0739      1.00000
     48     -18.0666      1.00000
     49     -18.0666      1.00000
     50     -18.0628      1.00000
     51     -18.0627      1.00000
     52     -18.0522      1.00000
     53     -18.0521      1.00000
     54     -18.0496      1.00000
     55     -18.0495      1.00000
     56     -18.0061      1.00000
     57     -18.0048      1.00000
     58     -17.9814      1.00000
     59     -17.9794      1.00000
     60     -17.9793      1.00000
     61     -17.9780      1.00000
     62     -17.9674      1.00000
     63     -17.9674      1.00000
     64     -17.9307      1.00000
     65     -17.9306      1.00000
     66     -17.9107      1.00000
     67     -17.9107      1.00000
     68     -17.8795      1.00000
     69     -17.8771      1.00000
     70     -17.8728      1.00000
     71     -17.8713      1.00000
     72     -17.8481      1.00000
     73     -17.8176      1.00000
     74     -17.8176      1.00000
     75     -17.7627      1.00000
     76     -17.7627      1.00000
     77     -17.7609      1.00000
     78     -17.7608      1.00000
     79     -17.7510      1.00000
     80     -17.7455      1.00000
     81     -17.7438      1.00000
     82     -17.7427      1.00000
     83     -17.7421      1.00000
     84     -17.7369      1.00000
     85     -17.7368      1.00000
     86     -17.7232      1.00000
     87     -17.7231      1.00000
     88     -17.7202      1.00000
     89     -17.7190      1.00000
     90     -17.7181      1.00000
     91     -17.7163      1.00000
     92     -17.6999      1.00000
     93     -17.6998      1.00000
     94     -17.6952      1.00000
     95     -17.6951      1.00000
     96     -17.6773      1.00000
     97     -17.6772      1.00000
     98     -17.6702      1.00000
     99     -17.6701      1.00000
    100     -17.6660      1.00000
    101     -17.6651      1.00000
    102     -17.6591      1.00000
    103     -17.6586      1.00000
    104     -17.6583      1.00000
    105     -17.6578      1.00000
    106     -17.6515      1.00000
    107     -17.6510      1.00000
    108     -17.6441      1.00000
    109     -17.6395      1.00000
    110     -17.6395      1.00000
    111     -17.6379      1.00000
    112     -17.6377      1.00000
    113     -17.6265      1.00000
    114     -17.6261      1.00000
    115     -17.6253      1.00000
    116     -17.6246      1.00000
    117     -17.6110      1.00000
    118     -17.6106      1.00000
    119     -17.5998      1.00000
    120     -17.5997      1.00000
    121     -17.5979      1.00000
    122     -17.5979      1.00000
    123     -17.5978      1.00000
    124     -17.5964      1.00000
    125     -17.5952      1.00000
    126     -17.5951      1.00000
    127     -17.5930      1.00000
    128     -17.5914      1.00000
    129     -17.5906      1.00000
    130     -17.5902      1.00000
    131     -17.5873      1.00000
    132     -17.5871      1.00000
    133     -17.5834      1.00000
    134     -17.5776      1.00000
    135     -17.5776      1.00000
    136     -17.5561      1.00000
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    732       3.7807      0.00000
    733       3.7859      0.00000
    734       3.7860      0.00000
    735       3.7889      0.00000
    736       3.7890      0.00000
    737       3.7918      0.00000
    738       3.7920      0.00000
    739       3.8264      0.00000
    740       3.8264      0.00000
    741       3.8340      0.00000
    742       3.8346      0.00000
    743       3.8355      0.00000
    744       3.8364      0.00000
    745       3.8423      0.00000
    746       3.8424      0.00000
    747       3.8484      0.00000
    748       3.8486      0.00000
    749       3.8794      0.00000
    750       3.8806      0.00000
    751       3.9278      0.00000
    752       3.9285      0.00000
    753       3.9318      0.00000
    754       3.9321      0.00000
    755       3.9324      0.00000
    756       3.9917      0.00000
    757       6.9989      0.00000
    758       8.0530      0.00000
    759       8.0561      0.00000
    760       8.1455      0.00000
    761       8.1471      0.00000
    762       8.7628      0.00000
    763       8.7629      0.00000
    764       8.9492      0.00000
    765       8.9518      0.00000
    766       8.9540      0.00000
    767       8.9551      0.00000
    768       9.2202      0.00000
    769       9.2203      0.00000
    770       9.3943      0.00000
    771       9.3945      0.00000
    772       9.3991      0.00000
    773       9.3992      0.00000
    774       9.5497      0.00000
    775       9.5498      0.00000
    776       9.7434      0.00000
    777       9.7435      0.00000
    778       9.7450      0.00000
    779       9.7451      0.00000
    780       9.9610      0.00000
    781       9.9611      0.00000
    782       9.9653      0.00000
    783       9.9654      0.00000
    784      10.0600      0.00000
    785      10.0656      0.00000
    786      10.0954      0.00000
    787      10.0966      0.00000
    788      10.2656      0.00000
    789      10.2664      0.00000
    790      10.2666      0.00000
    791      10.2698      0.00000
    792      10.5743      0.00000
    793      10.5764      0.00000
    794      10.5813      0.00000
    795      10.5830      0.00000
    796      10.9402      0.00000
    797      10.9403      0.00000
    798      10.9412      0.00000
    799      10.9413      0.00000
    800      10.9484      0.00000
    801      11.0326      0.00000
    802      11.0339      0.00000
    803      11.0513      0.00000
    804      11.0514      0.00000
    805      11.0523      0.00000
    806      11.0524      0.00000
    807      11.0723      0.00000
    808      11.0724      0.00000
    809      11.0836      0.00000
    810      11.0838      0.00000
    811      11.1000      0.00000
    812      11.1001      0.00000
    813      11.1108      0.00000
    814      11.1110      0.00000
    815      11.1266      0.00000
    816      11.1312      0.00000
    817      11.1602      0.00000
    818      11.1613      0.00000
    819      11.2767      0.00000
    820      11.2794      0.00000
    821      11.2904      0.00000
    822      11.2912      0.00000
    823      11.3276      0.00000
    824      11.3482      0.00000
    825      11.3482      0.00000
    826      11.3870      0.00000
    827      11.3871      0.00000
    828      11.3916      0.00000
    829      11.3917      0.00000
    830      11.4012      0.00000
    831      11.4013      0.00000
    832      11.4378      0.00000
    833      11.4395      0.00000
    834      11.4426      0.00000
    835      11.4440      0.00000
    836      11.5745      0.00000
    837      11.5746      0.00000
    838      11.6083      0.00000
    839      11.6095      0.00000
    840      11.6494      0.00000
    841      11.6494      0.00000
    842      11.6509      0.00000
    843      11.6510      0.00000
    844      11.6792      0.00000
    845      11.6794      0.00000
    846      11.6892      0.00000
    847      11.6922      0.00000
    848      11.6933      0.00000
    849      11.6952      0.00000
    850      11.7450      0.00000
    851      11.7452      0.00000
    852      11.7715      0.00000
    853      11.7720      0.00000
    854      11.7969      0.00000
    855      11.8085      0.00000
    856      11.8087      0.00000
    857      11.8107      0.00000
    858      11.8108      0.00000
    859      11.8241      0.00000
    860      11.8305      0.00000
    861      11.8573      0.00000
    862      11.8579      0.00000
    863      11.8658      0.00000
    864      11.8661      0.00000
    865      11.8784      0.00000
    866      11.8791      0.00000
    867      11.9294      0.00000
    868      11.9295      0.00000
    869      11.9334      0.00000
    870      11.9344      0.00000
    871      11.9976      0.00000
    872      12.0143      0.00000
    873      12.0152      0.00000
    874      12.0602      0.00000
    875      12.0641      0.00000
    876      12.2074      0.00000
    877      12.2203      0.00000
    878      12.2207      0.00000
    879      12.2325      0.00000
    880      12.2326      0.00000
    881      12.2336      0.00000
    882      12.2339      0.00000
    883      12.2383      0.00000
    884      12.2404      0.00000
    885      12.2879      0.00000
    886      12.2881      0.00000
    887      12.4325      0.00000
    888      12.5153      0.00000
    889      12.5156      0.00000
    890      12.5189      0.00000
    891      12.5315      0.00000
    892      12.5570      0.00000
    893      12.5601      0.00000
    894      12.5619      0.00000
    895      12.6033      0.00000
    896      12.6164      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.683  -0.064  -0.101  -0.048  -0.149 -11.074  -0.062  -0.098
 -0.064 -10.959   0.034  -0.123  -0.025  -0.062 -11.340   0.033
 -0.101   0.034 -10.500   0.041   0.139  -0.098   0.033 -10.897
 -0.048  -0.123   0.041 -10.710   0.050  -0.047  -0.120   0.040
 -0.149  -0.025   0.139   0.050 -10.651  -0.144  -0.025   0.135
-11.074  -0.062  -0.098  -0.047  -0.144 -11.427  -0.060  -0.094
 -0.062 -11.340   0.033  -0.120  -0.025  -0.060 -11.684   0.032
 -0.098   0.033 -10.897   0.040   0.135  -0.094   0.032 -11.255
 -0.047  -0.120   0.040 -11.099   0.048  -0.046  -0.116   0.039
 -0.144  -0.025   0.135   0.048 -11.043  -0.140  -0.024   0.130
 -0.001  -0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002  -0.000   0.007   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.022   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.048
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.011   0.047   0.029  -0.029   0.008
  0.011   0.009   0.062  -0.010  -0.006   0.010   0.010   0.062
  0.043   0.011  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.695   0.028   0.223   0.105   0.094  -8.191   0.028   0.215
  0.028  -7.545  -0.030   0.005   0.025   0.028  -8.047  -0.030
  0.223  -0.030  -7.886  -0.008  -0.234   0.215  -0.030  -8.377
  0.105   0.005  -0.008  -7.590  -0.124   0.102   0.005  -0.007
  0.094   0.025  -0.234  -0.124  -7.703   0.091   0.024  -0.227
 -8.191   0.028   0.215   0.102   0.091  -8.646   0.027   0.208
  0.028  -8.047  -0.030   0.005   0.024   0.027  -8.505  -0.029
  0.215  -0.030  -8.377  -0.007  -0.227   0.208  -0.029  -8.826
  0.102   0.005  -0.007  -8.090  -0.120   0.099   0.005  -0.007
  0.091   0.024  -0.227  -0.120  -8.199   0.089   0.024  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.111  -0.031   0.009
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.971  -0.262   2.053  -1.578   1.806  -9.319   0.316  -1.304   1.888  -1.194  -0.692   0.114  -0.702  -0.186  -0.981   0.107
 -0.262  10.822   0.365   0.027  -1.910   0.315  -8.516  -0.418   0.047   1.991   0.187  -0.036   0.781  -0.291  -0.035  -0.115
  2.053   0.365   9.143  -2.096  -2.459  -1.302  -0.418  -8.204   1.784   1.630   0.099  -0.066   0.007  -1.294  -0.124   0.011
 -1.578   0.027  -2.096  10.090   0.557   1.889   0.045   1.781  -7.994  -0.839  -0.508   0.047   0.030   0.515   0.743  -0.006
  1.806  -1.910  -2.459   0.557   9.941  -1.195   1.989   1.635  -0.836  -8.400   0.703  -0.076  -1.041   0.226   0.255   0.165
 -9.319   0.315  -1.302   1.889  -1.195   8.934  -0.378   0.635  -2.200   0.681   0.741  -0.141   0.717   0.170   1.084  -0.106
  0.316  -8.516  -0.418   0.045   1.989  -0.378   7.529   0.481  -0.125  -2.087  -0.193   0.042  -0.816   0.312   0.048   0.129
 -1.304  -0.418  -8.204   1.781   1.635   0.635   0.481   8.451  -1.555  -0.884  -0.112   0.064   0.023   1.417   0.032  -0.013
  1.888   0.047   1.784  -7.994  -0.836  -2.200  -0.125  -1.555   7.191   1.126   0.552  -0.075  -0.017  -0.547  -0.804   0.002
 -1.194   1.991   1.630  -0.839  -8.400   0.681  -2.087  -0.884   1.126   8.099  -0.803   0.112   1.106  -0.198  -0.345  -0.183
 -0.692   0.187   0.099  -0.508   0.703   0.741  -0.193  -0.112   0.552  -0.803   3.298  -0.616   0.080   0.039  -0.069  -0.017
  0.114  -0.036  -0.066   0.047  -0.076  -0.141   0.042   0.064  -0.075   0.112  -0.616   0.144  -0.018  -0.004   0.012   0.004
 -0.702   0.781   0.007   0.030  -1.041   0.717  -0.816   0.023  -0.017   1.106   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.186  -0.291  -1.294   0.515   0.226   0.170   0.312   1.417  -0.547  -0.198   0.039  -0.004  -0.023   0.510   0.066   0.004
 -0.981  -0.035  -0.124   0.743   0.255   1.084   0.048   0.032  -0.804  -0.345  -0.069   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.115   0.011  -0.006   0.165  -0.106   0.129  -0.013   0.002  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.208  -0.056  -0.017  -0.008  -0.049  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.047  -0.191   0.001   0.023   0.137   0.068   0.017  -0.003  -0.012  -0.011  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.681  -0.013   2.715  -0.249   2.485  -5.094   0.037  -2.092   0.286  -1.976   0.011  -0.038  -0.317  -0.185  -0.195   0.035
 -0.013   9.218   0.086   0.176  -0.869   0.034  -6.243  -0.090  -0.125   0.749  -0.003   0.004   0.275  -0.106  -0.060  -0.015
  2.715   0.086   5.177  -1.977  -3.033  -2.098  -0.098  -3.168   1.631   2.329  -0.076  -0.025   0.026  -0.336  -0.217   0.006
 -0.249   0.176  -1.977   8.198  -0.103   0.290  -0.127   1.624  -5.441  -0.011  -0.085  -0.041   0.013   0.276   0.207  -0.006
  2.485  -0.869  -3.033  -0.103   6.968  -1.982   0.744   2.333  -0.005  -4.519   0.054   0.067  -0.342   0.181  -0.039   0.023
 -5.094   0.034  -2.098   0.290  -1.982   3.244  -0.041   1.646  -0.247   1.565  -0.024   0.030   0.227   0.139   0.119  -0.025
  0.037  -6.243  -0.098  -0.127   0.744  -0.041   4.124   0.080   0.088  -0.605   0.006  -0.003  -0.194   0.074   0.040   0.011
 -2.092  -0.090  -3.168   1.624   2.333   1.646   0.080   1.740  -1.304  -1.832   0.058   0.015  -0.026   0.218   0.185  -0.005
  0.286  -0.125   1.631  -5.441  -0.005  -0.247   0.088  -1.304   3.520   0.022   0.045   0.030  -0.012  -0.199  -0.140   0.005
 -1.976   0.749   2.329  -0.011  -4.519   1.565  -0.605  -1.832   0.022   2.793  -0.013  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.003  -0.076  -0.085   0.054  -0.024   0.006   0.058   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.004  -0.025  -0.041   0.067   0.030  -0.003   0.015   0.030  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.275   0.026   0.013  -0.342   0.227  -0.194  -0.026  -0.012   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.336   0.276   0.181   0.139   0.074   0.218  -0.199  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.195  -0.060  -0.217   0.207  -0.039   0.119   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.019   7.315
    2        0.504   0.795   6.019   7.318
    3        0.503   0.793   6.018   7.313
    4        0.503   0.795   6.019   7.317
    5        0.503   0.793   6.018   7.314
    6        0.503   0.793   6.018   7.314
    7        0.503   0.794   6.019   7.317
    8        0.503   0.795   6.019   7.317
    9        0.503   0.793   6.018   7.314
   10        0.503   0.795   6.019   7.318
   11        0.503   0.795   6.019   7.317
   12        0.503   0.793   6.018   7.314
   13        0.503   0.795   6.019   7.317
   14        0.503   0.793   6.018   7.314
   15        0.503   0.793   6.018   7.314
   16        0.503   0.793   6.019   7.315
   17        0.504   0.795   6.019   7.318
   18        0.503   0.793   6.018   7.314
   19        0.503   0.793   6.019   7.315
   20        0.504   0.795   6.019   7.318
   21        0.503   0.793   6.018   7.313
   22        0.503   0.795   6.019   7.317
   23        0.503   0.793   6.018   7.314
   24        0.503   0.793   6.018   7.314
   25        0.503   0.794   6.019   7.317
   26        0.503   0.795   6.019   7.317
   27        0.503   0.793   6.018   7.314
   28        0.503   0.795   6.019   7.317
   29        0.503   0.795   6.019   7.317
   30        0.503   0.793   6.018   7.314
   31        0.503   0.795   6.019   7.317
   32        0.503   0.793   6.018   7.314
   33        0.503   0.793   6.018   7.314
   34        0.503   0.793   6.019   7.315
   35        0.504   0.795   6.019   7.318
   36        0.503   0.793   6.018   7.314
   37        1.599   3.543   0.000   5.142
   38        1.600   3.541   0.000   5.141
   39        1.599   3.543   0.000   5.143
   40        1.600   3.542   0.000   5.141
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.562   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.543   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.543   0.000   5.143
   48        1.600   3.542   0.000   5.141
   49        1.598   3.563   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.159
   53        1.599   3.543   0.000   5.142
   54        1.600   3.541   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.541   0.000   5.141
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.543   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.159
   68        1.598   3.562   0.000   5.160
   69        1.599   3.543   0.000   5.142
   70        1.600   3.541   0.000   5.140
   71        1.599   3.543   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.159
   76        1.598   3.562   0.000   5.159
   77        1.599   3.543   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.140
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.141
   87        1.599   3.543   0.000   5.142
   88        1.600   3.541   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.160
   91        1.598   3.562   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.543   0.000   5.143
   94        1.600   3.542   0.000   5.141
   95        1.599   3.543   0.000   5.142
   96        1.600   3.541   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.543   0.000   5.143
  102        1.600   3.542   0.000   5.141
  103        1.599   3.542   0.000   5.142
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.543   0.000   5.142
  110        1.600   3.541   0.000   5.141
  111        1.599   3.543   0.000   5.143
  112        1.600   3.542   0.000   5.141
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.543   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.543   0.000   5.143
  120        1.600   3.542   0.000   5.141
  121        1.598   3.563   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.159
  125        1.599   3.543   0.000   5.142
  126        1.600   3.541   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.141
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.159
  140        1.598   3.562   0.000   5.160
  141        1.599   3.543   0.000   5.142
  142        1.600   3.541   0.000   5.140
  143        1.599   3.543   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.159
  148        1.598   3.562   0.000   5.159
  149        1.599   3.543   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.140
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.141
  159        1.599   3.543   0.000   5.142
  160        1.600   3.541   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.160
  163        1.598   3.562   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.543   0.000   5.143
  166        1.600   3.542   0.000   5.141
  167        1.599   3.543   0.000   5.142
  168        1.600   3.541   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.543   0.000   5.143
  174        1.600   3.542   0.000   5.141
  175        1.599   3.542   0.000   5.141
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.019   0.000   1.678
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.020   0.000   1.679
  198        0.659   1.019   0.000   1.678
  199        0.659   1.019   0.000   1.678
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.020   0.000   1.679
  216        0.659   1.019   0.000   1.678
--------------------------------------------------
tot        272.033 576.827 216.6691065.529



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.214   3.304
    3        0.021   0.069   3.216   3.306
    4        0.021   0.069   3.215   3.304
    5        0.021   0.069   3.216   3.305
    6        0.021   0.069   3.216   3.306
    7        0.021   0.069   3.214   3.304
    8        0.021   0.069   3.214   3.304
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.214   3.303
   11        0.021   0.069   3.214   3.304
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.304
   14        0.021   0.069   3.216   3.305
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.214   3.304
   18        0.021   0.069   3.216   3.305
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.214   3.304
   21        0.021   0.069   3.216   3.305
   22        0.021   0.069   3.214   3.304
   23        0.021   0.069   3.216   3.305
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.214   3.304
   26        0.021   0.069   3.214   3.304
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.214   3.304
   29        0.021   0.069   3.214   3.304
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.304
   32        0.021   0.069   3.216   3.305
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.215   3.305
   35        0.021   0.069   3.214   3.304
   36        0.021   0.069   3.216   3.305
   37        0.006   0.137   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.136   0.000   0.142
   40        0.006   0.118   0.000   0.124
   41        0.009   0.046   0.000   0.054
   42        0.009   0.045   0.000   0.054
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.143
   45        0.006   0.137   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.118   0.000   0.124
   49        0.009   0.046   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.131   0.000   0.142
   53        0.006   0.137   0.000   0.144
   54        0.006   0.118   0.000   0.124
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.119   0.000   0.125
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.132   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.132   0.000   0.143
   77        0.006   0.137   0.000   0.143
   78        0.006   0.119   0.000   0.125
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.137   0.000   0.144
   88        0.006   0.118   0.000   0.124
   89        0.009   0.045   0.000   0.054
   90        0.009   0.046   0.000   0.054
   91        0.012   0.131   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.054
   98        0.009   0.045   0.000   0.054
   99        0.012   0.131   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.054
  106        0.009   0.045   0.000   0.054
  107        0.012   0.131   0.000   0.143
  108        0.012   0.131   0.000   0.143
  109        0.006   0.137   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.046   0.000   0.054
  114        0.009   0.045   0.000   0.054
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.143
  117        0.006   0.137   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.118   0.000   0.124
  121        0.009   0.046   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.131   0.000   0.142
  125        0.006   0.137   0.000   0.144
  126        0.006   0.118   0.000   0.124
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.119   0.000   0.125
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.132   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.132   0.000   0.143
  149        0.006   0.137   0.000   0.143
  150        0.006   0.119   0.000   0.125
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.046   0.000   0.054
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.124
  159        0.006   0.137   0.000   0.144
  160        0.006   0.118   0.000   0.124
  161        0.009   0.045   0.000   0.054
  162        0.009   0.046   0.000   0.054
  163        0.012   0.131   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.054
  170        0.009   0.045   0.000   0.054
  171        0.012   0.131   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.054
  178        0.009   0.046   0.000   0.054
  179        0.012   0.131   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.296  18.877 115.744 136.917

    CHARGE:  cpu time      0.1201: real time      0.1201
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0325: real time      1.0332
    STRESS:  cpu time      7.4551: real time      7.4607
    FORCOR:  cpu time      1.1225: real time      1.1231
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3261.08869  3261.08869  3261.08869
  Ewald  -23374.00493-17316.49368-19364.04054    -0.47712     0.24129  1378.70158
  Hartree  8109.04084 10867.94774 10159.03784    -0.30410     0.09567   654.24508
  E(xc)   -6626.81319 -6634.45291 -6631.29326     0.00035     0.00006     2.57952
  Local   -3751.27382-12440.64261 -9732.59959     0.77739    -0.32419 -2070.85230
  n-local -2854.64133 -2777.59789 -2808.97386    -0.00235    -0.00002     2.19703
  augment  2454.96800  2406.47546  2426.26645    -0.00012    -0.00380    -4.54162
  Kinetic 22782.45514 22633.35587 22690.76705     0.00465    -0.01422    36.08331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81940    -0.31933     0.25279    -0.00131    -0.00521    -1.58739
  in kB       0.48954    -0.19078     0.15103    -0.00078    -0.00311    -0.94837
  external pressure =        0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2681.74
      direct lattice vectors                 reciprocal lattice vectors
    11.345151360  0.000024330  0.469116984     0.088280465 -0.000000130 -0.003315233
     0.000027434 16.149065243  0.000095611    -0.000000118  0.061923089 -0.000000369
     0.550533551  0.000088473 14.660013363    -0.002824954 -0.000000400  0.068318849

  length of vectors
    11.354846107 16.149065244 14.670346929     0.088342692  0.061923089  0.068377229


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E+02 0.187E+02 0.185E+02   0.302E+02 -.182E+02 -.181E+02   0.208E+01 -.560E+00 -.493E+00   0.475E-02 0.202E-01 0.165E-01
   -.327E+02 -.168E+02 0.187E+02   0.308E+02 0.163E+02 -.184E+02   0.204E+01 0.509E+00 -.435E+00   0.541E-03 -.214E-02 0.249E-01
   -.323E+02 0.186E+02 0.185E+02   0.303E+02 -.181E+02 -.180E+02   0.209E+01 -.568E+00 -.488E+00   0.502E-02 0.285E-01 -.850E-02
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 -----------------------------------------------------------------------------------------------
   -.114E+03 -.905E-04 0.115E+03   0.318E-11 0.135E-12 -.422E-12   0.114E+03 0.280E-02 -.120E+03   0.110E+00 -.594E-02 0.133E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59043      3.62015      2.21503         0.004424      0.005644      0.013534
      4.51440      1.76562      4.77916         0.001839      0.010020      0.003908
      1.77382      3.61883      7.10133        -0.007867      0.007499      0.007723
      4.69710      1.76569      9.66615         0.002867      0.007255     -0.003780
      1.95771      3.61999     11.98808        -0.008969      0.015386      0.001506
      4.88084      1.76721     14.55319         0.011264      0.002317      0.002676
      1.58817      8.99705      2.21546        -0.003314      0.011478     -0.006617
      4.51517      7.15191      4.77697         0.013097     -0.012309      0.003774
      1.77133      8.99684      7.10239         0.002523      0.000902      0.006537
      4.69967      7.15203      9.66278        -0.001942     -0.009841     -0.006112
      1.95435      8.99711     11.98967         0.011395      0.013426      0.003170
      4.88285      7.15218     14.54972         0.000497      0.000899      0.005146
      1.58553     14.38358      2.21914         0.004337     -0.005517     -0.003404
      4.51882     12.52913      4.77552        -0.009612     -0.015137      0.001957
      1.76933     14.38213      7.10625         0.009347     -0.002777      0.000247
      4.70206     12.52903      9.66251         0.006294     -0.008186      0.013786
      1.95332     14.38375     11.99210         0.002304     -0.012594      0.003811
      4.88547     12.53030     14.54863        -0.008609     -0.007091      0.007482
      7.26301      3.62012      2.44957         0.003930      0.005842      0.014558
     10.18694      1.76563      5.01367         0.001816      0.010554      0.004118
      7.44641      3.61883      7.33595        -0.008222      0.008059      0.006298
     10.36970      1.76573      9.90071         0.002046      0.006937     -0.002848
      7.63027      3.62006     12.22260        -0.008455      0.014746      0.001804
     10.55344      1.76721     14.78775         0.008832      0.003539      0.001720
      7.26079      8.99703      2.45002        -0.004520      0.011455     -0.006755
     10.18782      7.15193      5.01142         0.010024     -0.011688      0.004820
      7.44400      8.99690      7.33690         0.000421     -0.000607      0.007730
     10.37233      7.15207      9.89733        -0.003769     -0.011324     -0.004802
      7.62696      8.99714     12.22420         0.010013      0.013519      0.004306
     10.55549      7.15224     14.78423        -0.000860     -0.000246      0.006294
      7.25812     14.38355      2.45375         0.003425     -0.006421     -0.003183
     10.19142     12.52914      5.01012        -0.009614     -0.015398      0.000886
      7.44188     14.38214      7.34081         0.010371     -0.001361      0.000325
     10.37463     12.52899      9.89701         0.006224     -0.006290      0.014670
      7.62588     14.38379     12.22678         0.002256     -0.013297      0.003405
     10.55810     12.53032     14.78315        -0.010201     -0.007180      0.009092
      1.49798      3.72769      3.99498        -0.032923      0.020367     -0.010113
      1.58074      1.88187      1.84165         0.001780      0.024742      0.000970
      4.23912      1.65241      1.67116        -0.006474     -0.008829     -0.008163
      4.51467      3.50426      4.40748         0.012085     -0.006360      0.000071
     11.34135      0.50183      4.63163         0.020781     -0.015513     -0.016462
      2.75172      4.88000      1.83430        -0.003007      0.001499     -0.015467
      0.13150      4.22150      1.37720        -0.002525      0.007759      0.011243
      3.05241      1.17850      3.93624        -0.018605     -0.012677      0.008610
      1.67870      3.72495      8.88143        -0.027048      0.018544     -0.016340
      1.76485      1.88081      6.72566         0.013911      0.024839      0.006249
      4.42382      1.65067      6.55653        -0.014938     -0.009361      0.015945
      4.69579      3.50479      9.29631         0.003871     -0.015435     -0.001831
     11.52381      0.50162      9.51644         0.013256     -0.014376     -0.008773
      2.93461      4.87945      6.72188         0.001406      0.010653     -0.010475
      0.31389      4.22027      6.26401         0.002155      0.007906     -0.001562
      3.23429      1.17951      8.82302        -0.009378     -0.008012     -0.007197
      1.86391      3.72757     13.76784        -0.010334      0.009732     -0.014100
      1.94950      1.88201     11.61368        -0.001916      0.026991     -0.003168
      4.60758      1.65081     11.44359        -0.001797     -0.010025      0.005610
      4.88139      3.50677     14.18153        -0.002971     -0.038872      0.002803
     11.70849      0.50277     14.40426         0.001999     -0.018394      0.000487
      3.11859      4.88031     11.60733        -0.002914      0.000003     -0.016091
      0.49764      4.22150     11.15072         0.006380      0.003863     -0.000532
      3.41846      1.18046     13.70953        -0.004028     -0.008004      0.011929
      1.49372      9.10266      3.99399        -0.006055     -0.003352      0.013669
      1.58135      7.25872      1.84607        -0.002474      0.016465     -0.006600
      4.23814      7.04617      1.66921        -0.003798      0.003060     -0.008504
      4.50905      8.89004      4.40675         0.005882     -0.010991     -0.005682
     11.34882      5.89133      4.63293         0.006979     -0.036675     -0.016950
      2.74722     10.25907      1.83645         0.009562      0.028013     -0.019144
      0.12912      9.60042      1.37754        -0.009827      0.008175     -0.008415
      3.05838      6.54851      3.93707        -0.023564     -0.012739      0.003847
      1.67723      9.10282      8.88193        -0.005762     -0.003360     -0.008691
      1.76279      7.25737      6.73339         0.018788      0.028877      0.005002
      4.42058      7.04609      6.55565        -0.015939      0.001398      0.018295
      4.69286      8.89015      9.29320         0.000632     -0.010116     -0.006160
     11.53124      5.89020      9.51818         0.013260     -0.030465     -0.019288
      2.93237     10.25774      6.72351         0.000371      0.019066     -0.012051
      0.31351      9.60007      6.26283        -0.006701      0.007943      0.000646
      3.24083      6.54845      8.82512        -0.015223     -0.009969     -0.012109
      1.85957      9.10287     13.76833        -0.016134     -0.000431      0.017983
      1.94800      7.25902     11.61969         0.006555      0.009549     -0.006043
      4.60522      7.04642     11.44116        -0.007933      0.002740      0.018968
      4.87427      8.89167     14.18056         0.018551     -0.029309      0.004109
     11.71653      5.89151     14.40521         0.001720     -0.019131     -0.011560
      3.11527     10.25790     11.61118         0.006313      0.037608     -0.016166
      0.49737      9.60017     11.14976        -0.023659      0.012370      0.003501
      3.42502      6.54854     13.71025        -0.005104     -0.007055     -0.000487
      1.49594     14.49826      3.99655        -0.002935      0.009735      0.006720
      1.58441     12.64460      1.84905         0.005273      0.013503     -0.001623
      4.24003     12.42398      1.66859        -0.028043     -0.017624     -0.012277
      4.51047     14.26709      4.40127        -0.001229     -0.025907     -0.002805
     11.35229     11.26882      4.62936        -0.002615      0.000498     -0.015904
      2.74000     15.64754      1.83513         0.012449      0.015698     -0.008803
      0.12297     14.97020      1.37595        -0.010804      0.008021     -0.007693
      3.05879     11.92763      3.93807         0.006787     -0.003100     -0.000176
      1.67809     14.49696      8.88411        -0.005084      0.008572     -0.006122
      1.76984     12.64263      6.73459        -0.002852      0.037285      0.002842
      4.42496     12.42159      6.55527        -0.010533     -0.009761     -0.013878
      4.69237     14.26734      9.28934         0.001292     -0.025491      0.001153
     11.53606     11.26900      9.51629        -0.006285      0.000653     -0.015479
      2.92453     15.64638      6.72282         0.004224      0.018896     -0.000906
      0.30710     14.96932      6.26251        -0.004877      0.007250      0.009261
      3.24317     11.92759      8.82468        -0.002614     -0.007666      0.009868
      1.86278     14.49862     13.76947        -0.014763      0.008394      0.016229
      1.95385     12.64504     11.62015         0.011294      0.008627      0.000164
      4.60974     12.42146     11.44249        -0.033881     -0.020537     -0.010279
      4.87651     14.26824     14.17328         0.013823     -0.021570      0.005894
     11.71859     11.26967     14.40363         0.004755     -0.012251     -0.012929
      3.10796     15.64732     11.61022         0.021872      0.015677     -0.017933
      0.49151     14.97133     11.14919        -0.018808      0.013140      0.007041
      3.42551     11.92909     13.71142        -0.000115     -0.009128     -0.002983
      7.17058      3.72766      4.22956        -0.033968      0.020476     -0.009918
      7.25325      1.88186      2.07627         0.002425      0.024203      0.000982
      9.91161      1.65239      1.90574        -0.004540     -0.008162     -0.009231
     10.18730      3.50430      4.64199         0.010389     -0.007765     -0.000724
      5.66878      0.50180      4.39707         0.020659     -0.014828     -0.016376
      8.42428      4.87999      2.06890        -0.002757      0.001446     -0.015949
      5.80407      4.22150      1.61178        -0.002506      0.007770      0.009697
      8.72492      1.17849      4.17080        -0.017995     -0.012357      0.009457
      7.35128      3.72496      9.11593        -0.027459      0.018838     -0.013675
      7.43743      1.88090      6.96025         0.014498      0.022695      0.006088
     10.09642      1.65070      6.79105        -0.015021     -0.009092      0.015843
     10.36838      3.50479      9.53088         0.002963     -0.014967     -0.002350
      5.85126      0.50158      9.28183         0.012271     -0.014412     -0.008207
      8.60720      4.87938      6.95646         0.002271      0.012680     -0.010668
      5.98650      4.22031      6.49865         0.001566      0.007883     -0.002341
      8.90689      1.17953      9.05760        -0.009376     -0.007784     -0.008284
      7.53652      3.72757     14.00235        -0.011520      0.010500     -0.012994
      7.62206      1.88210     11.84821        -0.000945      0.025417     -0.003428
     10.28019      1.65089     11.67818        -0.003134     -0.010862      0.005359
     10.55400      3.50681     14.41612        -0.003927     -0.040235      0.002608
      6.03604      0.50279     14.16982         0.001006     -0.017945      0.000283
      8.79119      4.88032     11.84185        -0.003299      0.001215     -0.015946
      6.17019      4.22156     11.38530         0.006296      0.004024     -0.000868
      9.09093      1.18051     13.94412        -0.002716     -0.007719      0.009949
      7.16627      9.10263      4.22853        -0.006192     -0.002833      0.014220
      7.25391      7.25875      2.08063        -0.002123      0.015055     -0.006913
      9.91073      7.04619      1.90381        -0.004163      0.002998     -0.010429
     10.18165      8.89007      4.64128         0.005605     -0.010997     -0.005850
      5.67630      5.89133      4.39837         0.005692     -0.037511     -0.015521
      8.41981     10.25901      2.07102         0.010710      0.029136     -0.019183
      5.80172      9.60047      1.61215        -0.009930      0.008250     -0.010127
      8.73091      6.54860      4.17161        -0.022782     -0.012635      0.004370
      7.34987      9.10281      9.11647        -0.007826     -0.002082     -0.008213
      7.43534      7.25743      6.96796         0.020308      0.027575      0.005031
     10.09321      7.04612      6.79019        -0.017488      0.000683      0.017329
     10.36548      8.89018      9.52779        -0.001049     -0.010917     -0.006843
      5.85866      5.89021      9.28363         0.013194     -0.031014     -0.019057
      8.60493     10.25783      6.95813         0.001680      0.017018     -0.014235
      5.98610      9.60004      6.49739        -0.006309      0.008252     -0.000191
      8.91339      6.54845      9.05970        -0.013990     -0.009700     -0.014213
      7.53215      9.10284     14.00288        -0.017029      0.000274      0.018360
      7.62058      7.25914     11.85427         0.006313      0.006995     -0.006624
     10.27779      7.04644     11.67582        -0.008449      0.002703      0.016861
     10.54687      8.89171     14.41509         0.018060     -0.029560      0.003799
      6.04394      5.89152     14.17064         0.001990     -0.020446     -0.011277
      8.78777     10.25792     11.84576         0.007806      0.038610     -0.017154
      6.16993      9.60015     11.38437        -0.023970      0.012839      0.001277
      9.09756      6.54857     13.94482        -0.004322     -0.006859      0.000411
      7.16854     14.49825      4.23118        -0.003196      0.009686      0.005932
      7.25703     12.64454      2.08367         0.004571      0.014362     -0.001354
      9.91256     12.42401      1.90321        -0.026944     -0.017741     -0.014834
     10.18304     14.26708      4.63582         0.000019     -0.024713     -0.002216
      5.67966     11.26880      4.39478        -0.002290      0.000860     -0.016194
      8.41252     15.64753      2.06973         0.012927      0.016188     -0.009047
      5.79549     14.97015      1.61056        -0.010003      0.007634     -0.007205
      8.73139     11.92761      4.17266         0.006851     -0.003435      0.000587
      7.35067     14.49695      9.11867        -0.005735      0.008578     -0.006093
      7.44247     12.64265      6.96917        -0.004093      0.037618      0.001930
     10.09755     12.42166      6.78984        -0.010453     -0.010031     -0.013397
     10.36495     14.26740      9.52382         0.001208     -0.028027      0.001314
      5.86346     11.26907      9.28174        -0.005356     -0.002122     -0.014770
      8.59715     15.64640      6.95738         0.003275      0.019494     -0.000464
      5.97966     14.96932      6.49705        -0.004819      0.007161      0.010409
      8.91570     11.92761      9.05918        -0.001450     -0.007398      0.011352
      7.53543     14.49864     14.00410        -0.015849      0.008812      0.017138
      7.62644     12.64510     11.85476         0.010834      0.008174     -0.000094
     10.28234     12.42149     11.67708        -0.034585     -0.021150     -0.011819
     10.54905     14.26828     14.40781         0.013616     -0.022469      0.006241
      6.04599     11.26969     14.16905         0.004930     -0.014200     -0.012403
      8.78050     15.64730     11.84481         0.022878      0.017306     -0.018141
      6.16417     14.97140     11.38375        -0.019693      0.013052      0.007429
      9.09809     11.92906     13.94599         0.000708     -0.008908     -0.003233
     11.49064      4.35893      5.13601         0.017715     -0.007634      0.011313
      2.88295      1.02928      2.34114         0.011039     -0.006095      0.004085
     11.67288      4.35850     10.02266         0.023635     -0.011969      0.019244
      3.06717      1.02918      7.22734         0.001910     -0.022656      0.007254
     11.85823      4.35946     14.90966         0.005889      0.007937     -0.001894
      3.25118      1.02944     12.11430         0.003242     -0.002187      0.017718
     11.48956      9.73793      5.13539         0.002851     -0.000302      0.011717
      2.88860      6.41083      2.34087         0.013066     -0.002887      0.005117
     11.67273      9.73812     10.02269         0.014293      0.003088      0.004812
      3.07137      6.41055      7.22853        -0.000158     -0.001980      0.002827
     11.85546      9.73856     14.91009        -0.000139      0.000420      0.005374
      3.25596      6.41113     12.11363         0.003817     -0.000077      0.011905
     11.48472     15.11986      5.13632         0.003309      0.000934      0.018921
      2.88894     11.79083      2.34090         0.021552      0.009838      0.016877
     11.66711     15.12011     10.02315         0.009716      0.004632      0.005739
      3.07408     11.78978      7.22798         0.005413     -0.007790     -0.001173
     11.85127     15.12008     14.90940         0.002510      0.024686      0.006703
      3.25711     11.79033     12.11431         0.017404      0.006927      0.009072
      5.81809      4.35888      4.90154         0.017228     -0.006254      0.009377
      8.55554      1.02929      2.57570         0.008196     -0.006888      0.004274
      6.00032      4.35850      9.78813         0.022503     -0.011969      0.018011
      8.73979      1.02924      7.46187         0.000994     -0.024361      0.008246
      6.18566      4.35944     14.67509         0.006056      0.007924     -0.001722
      8.92375      1.02944     12.34879         0.003448     -0.000784      0.020387
      5.81697      9.73793      4.90082         0.002739     -0.001496      0.012491
      8.56116      6.41081      2.57540         0.013152     -0.001649      0.005524
      6.00015      9.73813      9.78814         0.014501      0.002312      0.004322
      8.74395      6.41053      7.46302         0.000462     -0.000507      0.004823
      6.18287      9.73854     14.67554         0.000303      0.001036      0.005768
      8.92846      6.41114     12.34821         0.005655      0.000159      0.011425
      5.81212     15.11984      4.90177         0.004761      0.001248      0.018501
      8.56156     11.79076      2.57551         0.021065      0.010420      0.016044
      5.99453     15.12008      9.78863         0.010495      0.005479      0.004415
      8.74667     11.78979      7.46248         0.006173     -0.005294      0.000079
      6.17871     15.12008     14.67490         0.003200      0.024239      0.006711
      8.92966     11.79034     12.34884         0.018610      0.008082      0.010529
 -----------------------------------------------------------------------------------
    total drift:                                0.023625     -0.003232     -4.325377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.14589177 eV

  energy  without entropy=    -2068.14589177  energy(sigma->0) =    -2068.14589177

 d Force = 0.3809596E-02[ 0.300E-02, 0.462E-02]  d Energy = 0.3216080E-02 0.594E-03
 d Force =-0.3748128E+01[-0.375E+01,-0.375E+01]  d Ewald  =-0.9696815E+01 0.595E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8752: real time      2.8766


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003216  1 .order   -0.004077   -0.005172   -0.002983
  (g-gl).g = 0.980E-02      g.g   = 0.128E-01  gl.gl    = 0.234E-01
 g(Force)  = 0.980E-02   g(Stress)= 0.299E-02 ortho     = 0.276E-03
 gamma     =   0.41899
 trial     =   0.40077
 opt step  =   0.94671  (harmonic =   0.94671) maximal distance =0.00447002
 next E    = -2068.148784   (d E  =  -0.00611)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.0782
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23620.53 KBytes
  max/ min on nodes  :       5905.34       5904.89

    ORTHCH:  cpu time      0.9867: real time      0.9875
     LOOP+:  cpu time     91.2199: real time     91.3961


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1102: real time      1.1106
    SETDIJ:  cpu time      1.7502: real time      1.7511
     EDDAV:  cpu time     13.9518: real time     13.9596
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.3766: real time      0.3766
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     17.1918: real time     17.2010

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.8284009E-02  (-0.2410414E+00)
 number of electron    1296.0000040 magnetization     144.0000015
 augmentation part      230.4343244 magnetization     100.9519361

 Broyden mixing:
  rms(total) = 0.76529E-01    rms(broyden)= 0.76383E-01
  rms(prec ) = 0.77814E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.60497041
  Ewald energy   TEWEN  =    -60040.42462401
  -Hartree energ DENC   =    -29134.88724992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.62760884
  PAW double counting   =    190129.76032346  -191004.71471445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7957.40589239
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.13754347 eV

  energy without entropy =    -2068.13754347  energy(sigma->0) =    -2068.13754347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1248: real time      1.1394
    SETDIJ:  cpu time      1.7621: real time      1.7630
    EDDIAG:  cpu time      2.4888: real time      2.4909
  RMM-DIIS:  cpu time      8.4193: real time      8.4274
    ORTHCH:  cpu time      0.7934: real time      0.7946
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3667: real time      0.3668
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9575: real time     14.9844

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.7557274E-02  (-0.5319658E-02)
 number of electron    1296.0000040 magnetization     144.0000015
 augmentation part      230.4593528 magnetization     100.9529738

 Broyden mixing:
  rms(total) = 0.57537E-01    rms(broyden)= 0.57516E-01
  rms(prec ) = 0.58469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.60497041
  Ewald energy   TEWEN  =    -60040.42462401
  -Hartree energ DENC   =    -29141.00204174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.12243034
  PAW double counting   =    190127.14242443  -191001.95428669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7951.93600805
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14510075 eV

  energy without entropy =    -2068.14510075  energy(sigma->0) =    -2068.14510075


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1233: real time      1.1382
    SETDIJ:  cpu time      1.7573: real time      1.7581
    EDDIAG:  cpu time      2.4546: real time      2.4561
  RMM-DIIS:  cpu time      8.9016: real time      8.9104
    ORTHCH:  cpu time      0.7503: real time      0.7510
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3678: real time      0.3678
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.3574: real time     15.3841

 eigenvalue-minimisations  :  3834
 total energy-change (2. order) :-0.2396735E-02  (-0.1114428E-02)
 number of electron    1296.0000040 magnetization     144.0000015
 augmentation part      230.3947833 magnetization     100.9583873

 Broyden mixing:
  rms(total) = 0.40339E-01    rms(broyden)= 0.40319E-01
  rms(prec ) = 0.41088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  0.7251  0.3771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.60497041
  Ewald energy   TEWEN  =    -60040.42462401
  -Hartree energ DENC   =    -29142.83464100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.14375107
  PAW double counting   =    190123.57606652  -190998.56164965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.95340539
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14749748 eV

  energy without entropy =    -2068.14749748  energy(sigma->0) =    -2068.14749748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1210: real time      1.1372
    SETDIJ:  cpu time      1.7550: real time      1.7561
    EDDIAG:  cpu time      2.5217: real time      2.5236
  RMM-DIIS:  cpu time      8.7850: real time      8.7922
    ORTHCH:  cpu time      0.7940: real time      0.7946
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3733: real time      0.3738
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.3523: real time     15.3799

 eigenvalue-minimisations  :  3751
 total energy-change (2. order) :-0.3856129E-04  (-0.2411469E-03)
 number of electron    1296.0000040 magnetization     144.0000015
 augmentation part      230.4158357 magnetization     100.9505603

 Broyden mixing:
  rms(total) = 0.17601E-01    rms(broyden)= 0.17566E-01
  rms(prec ) = 0.18139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  1.0264  0.6405  0.3496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.60497041
  Ewald energy   TEWEN  =    -60040.42462401
  -Hartree energ DENC   =    -29143.57505028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.23166358
  PAW double counting   =    190116.62067571  -190991.50078171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.40642432
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14753604 eV

  energy without entropy =    -2068.14753604  energy(sigma->0) =    -2068.14753604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1226: real time      1.1367
    SETDIJ:  cpu time      1.7594: real time      1.7602
    EDDIAG:  cpu time      2.4383: real time      2.4398
  RMM-DIIS:  cpu time      7.5457: real time      7.5524
    ORTHCH:  cpu time      0.7857: real time      0.7857
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.6522: real time     13.6754

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5597774E-04  (-0.5724712E-04)
 number of electron    1296.0000040 magnetization     144.0000015
 augmentation part      230.4158357 magnetization     100.9505603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.60497041
  Ewald energy   TEWEN  =    -60040.42462401
  -Hartree energ DENC   =    -29144.03899699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20813101
  PAW double counting   =    190109.02480369  -190983.91548947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7948.90842123
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14759202 eV

  energy without entropy =    -2068.14759202  energy(sigma->0) =    -2068.14759202


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7195       2 -54.7197       3 -54.7185       4 -54.7216       5 -54.7198
       6 -54.7215       7 -54.7155       8 -54.7142       9 -54.7165      10 -54.7151
      11 -54.7143      12 -54.7165      13 -54.7215      14 -54.7198      15 -54.7214
      16 -54.7198      17 -54.7203      18 -54.7184      19 -54.7195      20 -54.7200
      21 -54.7182      22 -54.7215      23 -54.7198      24 -54.7214      25 -54.7152
      26 -54.7141      27 -54.7167      28 -54.7150      29 -54.7141      30 -54.7165
      31 -54.7213      32 -54.7200      33 -54.7214      34 -54.7201      35 -54.7201
      36 -54.7185      37 -76.9916      38 -76.9733      39 -76.9980      40 -76.9676
      41 -77.2633      42 -77.2561      43 -76.9007      44 -76.8962      45 -76.9844
      46 -76.9706      47 -77.0035      48 -76.9671      49 -77.2636      50 -77.2588
      51 -76.8999      52 -76.9016      53 -76.9861      54 -76.9735      55 -77.0000
      56 -76.9666      57 -77.2654      58 -77.2592      59 -76.9029      60 -76.8946
      61 -76.9918      62 -76.9649      63 -76.9897      64 -76.9650      65 -77.2513
      66 -77.2520      67 -76.8974      68 -76.8953      69 -76.9903      70 -76.9654
      71 -76.9917      72 -76.9656      73 -77.2522      74 -77.2503      75 -76.8982
      76 -76.8971      77 -76.9913      78 -76.9653      79 -76.9915      80 -76.9650
      81 -77.2508      82 -77.2509      83 -76.8951      84 -76.8991      85 -77.0002
      86 -76.9675      87 -76.9841      88 -76.9733      89 -77.2591      90 -77.2630
      91 -76.9024      92 -76.9031      93 -76.9985      94 -76.9666      95 -76.9864
      96 -76.9734      97 -77.2567      98 -77.2653      99 -76.8947     100 -76.9004
     101 -77.0049     102 -76.9676     103 -76.9910     104 -76.9705     105 -77.2589
     106 -77.2639     107 -76.8964     108 -76.9017     109 -76.9913     110 -76.9731
     111 -76.9981     112 -76.9676     113 -77.2629     114 -77.2562     115 -76.9010
     116 -76.8962     117 -76.9845     118 -76.9702     119 -77.0041     120 -76.9670
     121 -77.2635     122 -77.2585     123 -76.8997     124 -76.9019     125 -76.9858
     126 -76.9732     127 -76.9998     128 -76.9660     129 -77.2655     130 -77.2594
     131 -76.9036     132 -76.8949     133 -76.9916     134 -76.9642     135 -76.9897
     136 -76.9647     137 -77.2508     138 -77.2519     139 -76.8975     140 -76.8951
     141 -76.9905     142 -76.9654     143 -76.9913     144 -76.9652     145 -77.2521
     146 -77.2505     147 -76.8985     148 -76.8976     149 -76.9908     150 -76.9647
     151 -76.9910     152 -76.9648     153 -77.2510     154 -77.2509     155 -76.8958
     156 -76.8993     157 -76.9995     158 -76.9673     159 -76.9838     160 -76.9740
     161 -77.2589     162 -77.2627     163 -76.9022     164 -76.9028     165 -76.9984
     166 -76.9668     167 -76.9866     168 -76.9732     169 -77.2567     170 -77.2651
     171 -76.8948     172 -76.9007     173 -77.0049     174 -76.9675     175 -76.9916
     176 -76.9702     177 -77.2586     178 -77.2638     179 -76.8964     180 -76.9019
     181 -89.9384     182 -89.9438     183 -89.9381     184 -89.9444     185 -89.9412
     186 -89.9472     187 -89.9402     188 -89.9375     189 -89.9371     190 -89.9363
     191 -89.9363     192 -89.9399     193 -89.9470     194 -89.9388     195 -89.9441
     196 -89.9415     197 -89.9450     198 -89.9379     199 -89.9382     200 -89.9437
     201 -89.9384     202 -89.9445     203 -89.9415     204 -89.9471     205 -89.9404
     206 -89.9372     207 -89.9377     208 -89.9363     209 -89.9361     210 -89.9395
     211 -89.9467     212 -89.9384     213 -89.9439     214 -89.9419     215 -89.9451
     216 -89.9381



 E-fermi :   1.2082     XC(G=0): -10.3005     alpha+bet : -9.3173

 Fermi energy:         1.2082471612

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7108      1.00000
      2     -19.5589      1.00000
      3     -19.5552      1.00000
      4     -19.5399      1.00000
      5     -19.5397      1.00000
      6     -19.4647      1.00000
      7     -19.4646      1.00000
      8     -19.4156      1.00000
      9     -19.4132      1.00000
     10     -19.4113      1.00000
     11     -19.4100      1.00000
     12     -19.4097      1.00000
     13     -19.4093      1.00000
     14     -19.3912      1.00000
     15     -19.3910      1.00000
     16     -19.3867      1.00000
     17     -19.3866      1.00000
     18     -19.3466      1.00000
     19     -19.3463      1.00000
     20     -19.3249      1.00000
     21     -19.3247      1.00000
     22     -19.3195      1.00000
     23     -19.3192      1.00000
     24     -19.2855      1.00000
     25     -19.2852      1.00000
     26     -19.2817      1.00000
     27     -19.2813      1.00000
     28     -19.2663      1.00000
     29     -19.2638      1.00000
     30     -19.2615      1.00000
     31     -19.2598      1.00000
     32     -19.2471      1.00000
     33     -19.2450      1.00000
     34     -19.2423      1.00000
     35     -19.2407      1.00000
     36     -19.1967      1.00000
     37     -18.3721      1.00000
     38     -18.3690      1.00000
     39     -18.3680      1.00000
     40     -18.3674      1.00000
     41     -18.3665      1.00000
     42     -18.3655      1.00000
     43     -18.3045      1.00000
     44     -18.2979      1.00000
     45     -18.2978      1.00000
     46     -18.2942      1.00000
     47     -18.2940      1.00000
     48     -18.2938      1.00000
     49     -18.2937      1.00000
     50     -18.2893      1.00000
     51     -18.2892      1.00000
     52     -18.2721      1.00000
     53     -18.2720      1.00000
     54     -18.2688      1.00000
     55     -18.2687      1.00000
     56     -18.2565      1.00000
     57     -18.2560      1.00000
     58     -18.2310      1.00000
     59     -18.2306      1.00000
     60     -18.2204      1.00000
     61     -18.2191      1.00000
     62     -18.2187      1.00000
     63     -18.2186      1.00000
     64     -18.1789      1.00000
     65     -18.1787      1.00000
     66     -18.1593      1.00000
     67     -18.1592      1.00000
     68     -18.1220      1.00000
     69     -18.1196      1.00000
     70     -18.0926      1.00000
     71     -18.0920      1.00000
     72     -18.0880      1.00000
     73     -18.0877      1.00000
     74     -18.0652      1.00000
     75     -18.0649      1.00000
     76     -18.0632      1.00000
     77     -18.0631      1.00000
     78     -18.0519      1.00000
     79     -18.0345      1.00000
     80     -18.0267      1.00000
     81     -18.0254      1.00000
     82     -18.0197      1.00000
     83     -18.0197      1.00000
     84     -18.0187      1.00000
     85     -18.0166      1.00000
     86     -18.0113      1.00000
     87     -18.0108      1.00000
     88     -18.0079      1.00000
     89     -18.0074      1.00000
     90     -18.0009      1.00000
     91     -18.0009      1.00000
     92     -18.0004      1.00000
     93     -18.0003      1.00000
     94     -17.9951      1.00000
     95     -17.9950      1.00000
     96     -17.9910      1.00000
     97     -17.9906      1.00000
     98     -17.9855      1.00000
     99     -17.9851      1.00000
    100     -17.9847      1.00000
    101     -17.9842      1.00000
    102     -17.9836      1.00000
    103     -17.9785      1.00000
    104     -17.9784      1.00000
    105     -17.9744      1.00000
    106     -17.9743      1.00000
    107     -17.9737      1.00000
    108     -17.9728      1.00000
    109     -17.9722      1.00000
    110     -17.9719      1.00000
    111     -17.9692      1.00000
    112     -17.9691      1.00000
    113     -17.9575      1.00000
    114     -17.9549      1.00000
    115     -17.9509      1.00000
    116     -17.9503      1.00000
    117     -17.9496      1.00000
    118     -17.9490      1.00000
    119     -17.9319      1.00000
    120     -17.9317      1.00000
    121     -17.9293      1.00000
    122     -17.9293      1.00000
    123     -17.9292      1.00000
    124     -17.9270      1.00000
    125     -17.9240      1.00000
    126     -17.9237      1.00000
    127     -17.9219      1.00000
    128     -17.9190      1.00000
    129     -17.9186      1.00000
    130     -17.9178      1.00000
    131     -17.9171      1.00000
    132     -17.9170      1.00000
    133     -17.9118      1.00000
    134     -17.9098      1.00000
    135     -17.9050      1.00000
    136     -17.8991      1.00000
    137     -17.8989      1.00000
    138     -17.8975      1.00000
    139     -17.8974      1.00000
    140     -17.8914      1.00000
    141     -17.8913      1.00000
    142     -17.8857      1.00000
    143     -17.8852      1.00000
    144     -17.8510      1.00000
    145      -6.9002      1.00000
    146      -6.8997      1.00000
    147      -6.8435      1.00000
    148      -6.8428      1.00000
    149      -6.8423      1.00000
    150      -6.8368      1.00000
    151      -6.8367      1.00000
    152      -6.7799      1.00000
    153      -6.7786      1.00000
    154      -6.7781      1.00000
    155      -6.7774      1.00000
    156      -6.7482      1.00000
    157      -6.7480      1.00000
    158      -6.7306      1.00000
    159      -6.7304      1.00000
    160      -6.7279      1.00000
    161      -6.7278      1.00000
    162      -6.7231      1.00000
    163      -6.7229      1.00000
    164      -6.7221      1.00000
    165      -6.7215      1.00000
    166      -6.7157      1.00000
    167      -6.7125      1.00000
    168      -6.6979      1.00000
    169      -6.6772      1.00000
    170      -6.6771      1.00000
    171      -6.6757      1.00000
    172      -6.6757      1.00000
    173      -6.6701      1.00000
    174      -6.6699      1.00000
    175      -6.5914      1.00000
    176      -6.5913      1.00000
    177      -6.5846      1.00000
    178      -6.5846      1.00000
    179      -6.5816      1.00000
    180      -6.5814      1.00000
    181      -5.7054      1.00000
    182      -5.7053      1.00000
    183      -5.7037      1.00000
    184      -5.7035      1.00000
    185      -5.6284      1.00000
    186      -5.6256      1.00000
    187      -5.5781      1.00000
    188      -5.5761      1.00000
    189      -5.5732      1.00000
    190      -5.5724      1.00000
    191      -5.5376      1.00000
    192      -5.5375      1.00000
    193      -5.4929      1.00000
    194      -5.4928      1.00000
    195      -5.4877      1.00000
    196      -5.4876      1.00000
    197      -5.4833      1.00000
    198      -5.4819      1.00000
    199      -5.4780      1.00000
    200      -5.4762      1.00000
    201      -5.4476      1.00000
    202      -5.4474      1.00000
    203      -5.4416      1.00000
    204      -5.4415      1.00000
    205      -5.4403      1.00000
    206      -5.4402      1.00000
    207      -5.4390      1.00000
    208      -5.4372      1.00000
    209      -5.4362      1.00000
    210      -5.4343      1.00000
    211      -5.4332      1.00000
    212      -5.4328      1.00000
    213      -5.4326      1.00000
    214      -5.4188      1.00000
    215      -5.4186      1.00000
    216      -5.4185      1.00000
    217      -5.4174      1.00000
    218      -5.4163      1.00000
    219      -5.4155      1.00000
    220      -5.3889      1.00000
    221      -5.3731      1.00000
    222      -5.3730      1.00000
    223      -5.3713      1.00000
    224      -5.3711      1.00000
    225      -5.3432      1.00000
    226      -5.3431      1.00000
    227      -5.3190      1.00000
    228      -5.3178      1.00000
    229      -5.3156      1.00000
    230      -5.3139      1.00000
    231      -5.3118      1.00000
    232      -5.3046      1.00000
    233      -5.2076      1.00000
    234      -5.2014      1.00000
    235      -5.2006      1.00000
    236      -5.1944      1.00000
    237      -5.1928      1.00000
    238      -5.1867      1.00000
    239      -5.1865      1.00000
    240      -5.1824      1.00000
    241      -5.1823      1.00000
    242      -5.1367      1.00000
    243      -5.1366      1.00000
    244      -5.1299      1.00000
    245      -5.1298      1.00000
    246      -5.1104      1.00000
    247      -5.1104      1.00000
    248      -5.1088      1.00000
    249      -5.1088      1.00000
    250      -5.0932      1.00000
    251      -5.0912      1.00000
    252      -5.0896      1.00000
    253      -5.0634      1.00000
    254      -5.0616      1.00000
    255      -5.0412      1.00000
    256      -5.0412      1.00000
    257      -5.0309      1.00000
    258      -5.0309      1.00000
    259      -5.0114      1.00000
    260      -5.0112      1.00000
    261      -4.9818      1.00000
    262      -4.9817      1.00000
    263      -4.9816      1.00000
    264      -4.9799      1.00000
    265      -4.9776      1.00000
    266      -4.9719      1.00000
    267      -4.9718      1.00000
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    864      11.5052      0.00000
    865      11.5345      0.00000
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    867      11.6724      0.00000
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    884      11.9008      0.00000
    885      11.9127      0.00000
    886      11.9230      0.00000
    887      11.9232      0.00000
    888      12.0671      0.00000
    889      12.0672      0.00000
    890      12.1730      0.00000
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    892      12.1764      0.00000
    893      12.1769      0.00000
    894      12.2711      0.00000
    895      12.2712      0.00000
    896      12.2742      0.00000
 Fermi energy:         1.2082471612

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4743      1.00000
      2     -19.3185      1.00000
      3     -19.3142      1.00000
      4     -19.3012      1.00000
      5     -19.3009      1.00000
      6     -19.2220      1.00000
      7     -19.2219      1.00000
      8     -19.1725      1.00000
      9     -19.1702      1.00000
     10     -19.1694      1.00000
     11     -19.1691      1.00000
     12     -19.1674      1.00000
     13     -19.1656      1.00000
     14     -19.1423      1.00000
     15     -19.1422      1.00000
     16     -19.1369      1.00000
     17     -19.1368      1.00000
     18     -19.1045      1.00000
     19     -19.1042      1.00000
     20     -19.0786      1.00000
     21     -19.0783      1.00000
     22     -19.0722      1.00000
     23     -19.0718      1.00000
     24     -19.0367      1.00000
     25     -19.0364      1.00000
     26     -19.0320      1.00000
     27     -19.0316      1.00000
     28     -19.0161      1.00000
     29     -19.0150      1.00000
     30     -19.0023      1.00000
     31     -18.9957      1.00000
     32     -18.9915      1.00000
     33     -18.9892      1.00000
     34     -18.9853      1.00000
     35     -18.9838      1.00000
     36     -18.9415      1.00000
     37     -18.1964      1.00000
     38     -18.1935      1.00000
     39     -18.1638      1.00000
     40     -18.1636      1.00000
     41     -18.1620      1.00000
     42     -18.1611      1.00000
     43     -18.0813      1.00000
     44     -18.0813      1.00000
     45     -18.0773      1.00000
     46     -18.0765      1.00000
     47     -18.0764      1.00000
     48     -18.0699      1.00000
     49     -18.0697      1.00000
     50     -18.0662      1.00000
     51     -18.0659      1.00000
     52     -18.0552      1.00000
     53     -18.0550      1.00000
     54     -18.0519      1.00000
     55     -18.0517      1.00000
     56     -18.0084      1.00000
     57     -18.0080      1.00000
     58     -17.9840      1.00000
     59     -17.9835      1.00000
     60     -17.9815      1.00000
     61     -17.9813      1.00000
     62     -17.9707      1.00000
     63     -17.9704      1.00000
     64     -17.9335      1.00000
     65     -17.9334      1.00000
     66     -17.9133      1.00000
     67     -17.9130      1.00000
     68     -17.8835      1.00000
     69     -17.8797      1.00000
     70     -17.8755      1.00000
     71     -17.8749      1.00000
     72     -17.8515      1.00000
     73     -17.8207      1.00000
     74     -17.8205      1.00000
     75     -17.7659      1.00000
     76     -17.7657      1.00000
     77     -17.7636      1.00000
     78     -17.7635      1.00000
     79     -17.7543      1.00000
     80     -17.7485      1.00000
     81     -17.7471      1.00000
     82     -17.7463      1.00000
     83     -17.7431      1.00000
     84     -17.7404      1.00000
     85     -17.7401      1.00000
     86     -17.7263      1.00000
     87     -17.7263      1.00000
     88     -17.7238      1.00000
     89     -17.7230      1.00000
     90     -17.7192      1.00000
     91     -17.7189      1.00000
     92     -17.7033      1.00000
     93     -17.7033      1.00000
     94     -17.6972      1.00000
     95     -17.6970      1.00000
     96     -17.6797      1.00000
     97     -17.6796      1.00000
     98     -17.6740      1.00000
     99     -17.6740      1.00000
    100     -17.6680      1.00000
    101     -17.6675      1.00000
    102     -17.6625      1.00000
    103     -17.6620      1.00000
    104     -17.6615      1.00000
    105     -17.6614      1.00000
    106     -17.6551      1.00000
    107     -17.6545      1.00000
    108     -17.6474      1.00000
    109     -17.6439      1.00000
    110     -17.6436      1.00000
    111     -17.6403      1.00000
    112     -17.6401      1.00000
    113     -17.6296      1.00000
    114     -17.6292      1.00000
    115     -17.6282      1.00000
    116     -17.6278      1.00000
    117     -17.6152      1.00000
    118     -17.6129      1.00000
    119     -17.6043      1.00000
    120     -17.6041      1.00000
    121     -17.6020      1.00000
    122     -17.6008      1.00000
    123     -17.6006      1.00000
    124     -17.5993      1.00000
    125     -17.5977      1.00000
    126     -17.5975      1.00000
    127     -17.5963      1.00000
    128     -17.5935      1.00000
    129     -17.5934      1.00000
    130     -17.5927      1.00000
    131     -17.5919      1.00000
    132     -17.5893      1.00000
    133     -17.5856      1.00000
    134     -17.5804      1.00000
    135     -17.5803      1.00000
    136     -17.5584      1.00000
    137     -17.5580      1.00000
    138     -17.5571      1.00000
    139     -17.5569      1.00000
    140     -17.5506      1.00000
    141     -17.5506      1.00000
    142     -17.5350      1.00000
    143     -17.5346      1.00000
    144     -17.4986      1.00000
    145      -6.3500      1.00000
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    147      -6.3081      1.00000
    148      -6.2465      1.00000
    149      -6.2459      1.00000
    150      -6.2178      1.00000
    151      -6.2177      1.00000
    152      -6.1952      1.00000
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    154      -6.1585      1.00000
    155      -6.1566      1.00000
    156      -6.1565      1.00000
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    160      -6.1270      1.00000
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    165      -6.0922      1.00000
    166      -6.0908      1.00000
    167      -6.0513      1.00000
    168      -6.0511      1.00000
    169      -6.0476      1.00000
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    172      -6.0231      1.00000
    173      -6.0220      1.00000
    174      -6.0218      1.00000
    175      -6.0163      1.00000
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    177      -5.9640      1.00000
    178      -5.9639      1.00000
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    180      -5.9571      1.00000
    181      -4.8900      1.00000
    182      -4.8260      1.00000
    183      -4.8217      1.00000
    184      -4.7330      1.00000
    185      -4.7329      1.00000
    186      -4.7086      1.00000
    187      -4.7082      1.00000
    188      -4.7060      1.00000
    189      -4.7054      1.00000
    190      -4.7053      1.00000
    191      -4.7052      1.00000
    192      -4.7037      1.00000
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    194      -4.6906      1.00000
    195      -4.6904      1.00000
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    198      -4.6425      1.00000
    199      -4.6420      1.00000
    200      -4.6164      1.00000
    201      -4.6144      1.00000
    202      -4.6142      1.00000
    203      -4.6120      1.00000
    204      -4.5666      1.00000
    205      -4.5656      1.00000
    206      -4.5644      1.00000
    207      -4.5636      1.00000
    208      -4.5597      1.00000
    209      -4.5596      1.00000
    210      -4.5588      1.00000
    211      -4.5587      1.00000
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    213      -4.5375      1.00000
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    216      -4.4874      1.00000
    217      -4.4262      1.00000
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    220      -4.4205      1.00000
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    222      -4.4195      1.00000
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    226      -4.4018      1.00000
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    550      -0.1782      1.00000
    551      -0.1755      1.00000
    552      -0.1753      1.00000
    553      -0.1455      1.00000
    554      -0.1408      1.00000
    555      -0.1380      1.00000
    556      -0.1370      1.00000
    557      -0.1354      1.00000
    558      -0.1351      1.00000
    559      -0.1344      1.00000
    560      -0.0824      1.00000
    561      -0.0714      1.00000
    562      -0.0469      1.00000
    563      -0.0458      1.00000
    564      -0.0393      1.00000
    565      -0.0385      1.00000
    566      -0.0328      1.00000
    567      -0.0326      1.00000
    568      -0.0302      1.00000
    569      -0.0299      1.00000
    570      -0.0203      1.00000
    571       0.0098      1.00000
    572       0.0099      1.00000
    573       0.0260      1.00000
    574       0.0271      1.00000
    575       0.0957      1.00000
    576       0.0959      1.00000
    577       2.6315      0.00000
    578       2.6330      0.00000
    579       2.6343      0.00000
    580       2.6355      0.00000
    581       2.6539      0.00000
    582       2.6540      0.00000
    583       2.6549      0.00000
    584       2.6550      0.00000
    585       2.6582      0.00000
    586       2.6606      0.00000
    587       2.6683      0.00000
    588       2.6692      0.00000
    589       2.6693      0.00000
    590       2.6703      0.00000
    591       2.6740      0.00000
    592       2.6749      0.00000
    593       2.6770      0.00000
    594       2.6771      0.00000
    595       2.6812      0.00000
    596       2.6823      0.00000
    597       2.7034      0.00000
    598       2.7034      0.00000
    599       2.7035      0.00000
    600       2.7063      0.00000
    601       2.7065      0.00000
    602       2.7080      0.00000
    603       2.7081      0.00000
    604       2.7091      0.00000
    605       2.7092      0.00000
    606       2.7104      0.00000
    607       2.7105      0.00000
    608       2.7389      0.00000
    609       2.7389      0.00000
    610       2.7504      0.00000
    611       2.7506      0.00000
    612       2.7586      0.00000
    613       2.7800      0.00000
    614       2.7801      0.00000
    615       2.7910      0.00000
    616       2.7911      0.00000
    617       2.7927      0.00000
    618       2.7928      0.00000
    619       2.8854      0.00000
    620       2.8856      0.00000
    621       2.8858      0.00000
    622       2.8863      0.00000
    623       2.9161      0.00000
    624       2.9170      0.00000
    625       2.9472      0.00000
    626       2.9474      0.00000
    627       2.9480      0.00000
    628       2.9489      0.00000
    629       2.9509      0.00000
    630       2.9516      0.00000
    631       2.9563      0.00000
    632       3.0087      0.00000
    633       3.0088      0.00000
    634       3.0121      0.00000
    635       3.0122      0.00000
    636       3.0186      0.00000
    637       3.0191      0.00000
    638       3.0230      0.00000
    639       3.0232      0.00000
    640       3.0232      0.00000
    641       3.0233      0.00000
    642       3.0333      0.00000
    643       3.0333      0.00000
    644       3.0443      0.00000
    645       3.0494      0.00000
    646       3.1067      0.00000
    647       3.1566      0.00000
    648       3.1567      0.00000
    649       3.2222      0.00000
    650       3.2868      0.00000
    651       3.2889      0.00000
    652       3.2930      0.00000
    653       3.2971      0.00000
    654       3.3140      0.00000
    655       3.3141      0.00000
    656       3.3175      0.00000
    657       3.3176      0.00000
    658       3.3211      0.00000
    659       3.3213      0.00000
    660       3.3786      0.00000
    661       3.3787      0.00000
    662       3.3802      0.00000
    663       3.3804      0.00000
    664       3.3813      0.00000
    665       3.3816      0.00000
    666       3.3819      0.00000
    667       3.3826      0.00000
    668       3.3835      0.00000
    669       3.3837      0.00000
    670       3.4001      0.00000
    671       3.4198      0.00000
    672       3.4205      0.00000
    673       3.4261      0.00000
    674       3.4263      0.00000
    675       3.4303      0.00000
    676       3.4305      0.00000
    677       3.4509      0.00000
    678       3.4509      0.00000
    679       3.4514      0.00000
    680       3.4516      0.00000
    681       3.4524      0.00000
    682       3.4555      0.00000
    683       3.4610      0.00000
    684       3.4618      0.00000
    685       3.4619      0.00000
    686       3.4628      0.00000
    687       3.4630      0.00000
    688       3.4766      0.00000
    689       3.4768      0.00000
    690       3.4800      0.00000
    691       3.4801      0.00000
    692       3.4876      0.00000
    693       3.4877      0.00000
    694       3.5320      0.00000
    695       3.5333      0.00000
    696       3.5364      0.00000
    697       3.5644      0.00000
    698       3.5645      0.00000
    699       3.5662      0.00000
    700       3.5663      0.00000
    701       3.5704      0.00000
    702       3.5705      0.00000
    703       3.5920      0.00000
    704       3.5922      0.00000
    705       3.5922      0.00000
    706       3.5932      0.00000
    707       3.5963      0.00000
    708       3.5972      0.00000
    709       3.6170      0.00000
    710       3.6171      0.00000
    711       3.6181      0.00000
    712       3.6181      0.00000
    713       3.6309      0.00000
    714       3.6311      0.00000
    715       3.6922      0.00000
    716       3.6929      0.00000
    717       3.6934      0.00000
    718       3.6940      0.00000
    719       3.7122      0.00000
    720       3.7123      0.00000
    721       3.7168      0.00000
    722       3.7169      0.00000
    723       3.7176      0.00000
    724       3.7178      0.00000
    725       3.7569      0.00000
    726       3.7571      0.00000
    727       3.7672      0.00000
    728       3.7679      0.00000
    729       3.7692      0.00000
    730       3.7698      0.00000
    731       3.7759      0.00000
    732       3.7760      0.00000
    733       3.7806      0.00000
    734       3.7807      0.00000
    735       3.7828      0.00000
    736       3.7829      0.00000
    737       3.7862      0.00000
    738       3.7863      0.00000
    739       3.8205      0.00000
    740       3.8206      0.00000
    741       3.8284      0.00000
    742       3.8295      0.00000
    743       3.8300      0.00000
    744       3.8304      0.00000
    745       3.8367      0.00000
    746       3.8367      0.00000
    747       3.8430      0.00000
    748       3.8432      0.00000
    749       3.8741      0.00000
    750       3.8751      0.00000
    751       3.9218      0.00000
    752       3.9229      0.00000
    753       3.9262      0.00000
    754       3.9268      0.00000
    755       3.9271      0.00000
    756       3.9860      0.00000
    757       6.9935      0.00000
    758       8.0467      0.00000
    759       8.0499      0.00000
    760       8.1398      0.00000
    761       8.1409      0.00000
    762       8.7569      0.00000
    763       8.7569      0.00000
    764       8.9440      0.00000
    765       8.9444      0.00000
    766       8.9470      0.00000
    767       8.9491      0.00000
    768       9.2143      0.00000
    769       9.2143      0.00000
    770       9.3877      0.00000
    771       9.3879      0.00000
    772       9.3928      0.00000
    773       9.3929      0.00000
    774       9.5434      0.00000
    775       9.5435      0.00000
    776       9.7375      0.00000
    777       9.7376      0.00000
    778       9.7385      0.00000
    779       9.7386      0.00000
    780       9.9547      0.00000
    781       9.9549      0.00000
    782       9.9588      0.00000
    783       9.9588      0.00000
    784      10.0537      0.00000
    785      10.0585      0.00000
    786      10.0888      0.00000
    787      10.0889      0.00000
    788      10.2593      0.00000
    789      10.2605      0.00000
    790      10.2615      0.00000
    791      10.2619      0.00000
    792      10.5686      0.00000
    793      10.5700      0.00000
    794      10.5755      0.00000
    795      10.5763      0.00000
    796      10.9338      0.00000
    797      10.9340      0.00000
    798      10.9352      0.00000
    799      10.9352      0.00000
    800      10.9417      0.00000
    801      11.0280      0.00000
    802      11.0298      0.00000
    803      11.0464      0.00000
    804      11.0470      0.00000
    805      11.0475      0.00000
    806      11.0479      0.00000
    807      11.0652      0.00000
    808      11.0653      0.00000
    809      11.0764      0.00000
    810      11.0764      0.00000
    811      11.0933      0.00000
    812      11.0934      0.00000
    813      11.1048      0.00000
    814      11.1049      0.00000
    815      11.1204      0.00000
    816      11.1239      0.00000
    817      11.1542      0.00000
    818      11.1551      0.00000
    819      11.2725      0.00000
    820      11.2731      0.00000
    821      11.2863      0.00000
    822      11.2887      0.00000
    823      11.3201      0.00000
    824      11.3423      0.00000
    825      11.3425      0.00000
    826      11.3833      0.00000
    827      11.3834      0.00000
    828      11.3879      0.00000
    829      11.3881      0.00000
    830      11.3953      0.00000
    831      11.3953      0.00000
    832      11.4318      0.00000
    833      11.4341      0.00000
    834      11.4384      0.00000
    835      11.4403      0.00000
    836      11.5702      0.00000
    837      11.5702      0.00000
    838      11.6034      0.00000
    839      11.6037      0.00000
    840      11.6458      0.00000
    841      11.6459      0.00000
    842      11.6475      0.00000
    843      11.6477      0.00000
    844      11.6744      0.00000
    845      11.6745      0.00000
    846      11.6870      0.00000
    847      11.6879      0.00000
    848      11.6885      0.00000
    849      11.6907      0.00000
    850      11.7394      0.00000
    851      11.7395      0.00000
    852      11.7667      0.00000
    853      11.7676      0.00000
    854      11.7926      0.00000
    855      11.8027      0.00000
    856      11.8028      0.00000
    857      11.8049      0.00000
    858      11.8052      0.00000
    859      11.8218      0.00000
    860      11.8288      0.00000
    861      11.8538      0.00000
    862      11.8542      0.00000
    863      11.8633      0.00000
    864      11.8636      0.00000
    865      11.8730      0.00000
    866      11.8736      0.00000
    867      11.9269      0.00000
    868      11.9283      0.00000
    869      11.9328      0.00000
    870      11.9340      0.00000
    871      11.9977      0.00000
    872      12.0107      0.00000
    873      12.0117      0.00000
    874      12.0532      0.00000
    875      12.0589      0.00000
    876      12.2039      0.00000
    877      12.2183      0.00000
    878      12.2201      0.00000
    879      12.2281      0.00000
    880      12.2282      0.00000
    881      12.2298      0.00000
    882      12.2299      0.00000
    883      12.2350      0.00000
    884      12.2362      0.00000
    885      12.2844      0.00000
    886      12.2846      0.00000
    887      12.4251      0.00000
    888      12.5103      0.00000
    889      12.5104      0.00000
    890      12.5147      0.00000
    891      12.5263      0.00000
    892      12.5534      0.00000
    893      12.5559      0.00000
    894      12.5573      0.00000
    895      12.5992      0.00000
    896      12.6154      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.686  -0.065  -0.101  -0.048  -0.149 -11.077  -0.062  -0.098
 -0.065 -10.961   0.034  -0.123  -0.025  -0.062 -11.343   0.033
 -0.101   0.034 -10.503   0.041   0.140  -0.098   0.033 -10.900
 -0.048  -0.123   0.041 -10.712   0.050  -0.047  -0.120   0.040
 -0.149  -0.025   0.140   0.050 -10.654  -0.144  -0.025   0.135
-11.077  -0.062  -0.098  -0.047  -0.144 -11.429  -0.060  -0.094
 -0.062 -11.343   0.033  -0.120  -0.025  -0.060 -11.687   0.032
 -0.098   0.033 -10.900   0.040   0.135  -0.094   0.032 -11.258
 -0.047  -0.120   0.040 -11.102   0.049  -0.046  -0.116   0.039
 -0.144  -0.025   0.135   0.049 -11.045  -0.140  -0.024   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002   0.000   0.007   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.023   0.007
  0.008   0.007   0.048  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.006   0.010   0.009   0.062
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.698   0.029   0.223   0.105   0.094  -8.194   0.028   0.215
  0.029  -7.548  -0.030   0.005   0.025   0.028  -8.049  -0.030
  0.223  -0.030  -7.888  -0.008  -0.235   0.215  -0.030  -8.379
  0.105   0.005  -0.008  -7.593  -0.124   0.102   0.005  -0.008
  0.094   0.025  -0.235  -0.124  -7.706   0.091   0.024  -0.227
 -8.194   0.028   0.215   0.102   0.091  -8.648   0.027   0.208
  0.028  -8.049  -0.030   0.005   0.024   0.027  -8.508  -0.029
  0.215  -0.030  -8.379  -0.008  -0.227   0.208  -0.029  -8.828
  0.102   0.005  -0.008  -8.093  -0.120   0.099   0.005  -0.007
  0.091   0.024  -0.227  -0.120  -8.202   0.089   0.024  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.111  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.963  -0.268   2.054  -1.575   1.808  -9.312   0.323  -1.305   1.885  -1.196  -0.692   0.114  -0.703  -0.185  -0.979   0.107
 -0.268  10.833   0.364   0.028  -1.915   0.321  -8.527  -0.418   0.045   1.997   0.184  -0.036   0.784  -0.291  -0.034  -0.116
  2.054   0.364   9.152  -2.100  -2.458  -1.303  -0.418  -8.213   1.787   1.629   0.094  -0.066   0.006  -1.297  -0.124   0.011
 -1.575   0.028  -2.100  10.094   0.554   1.887   0.043   1.784  -7.998  -0.836  -0.505   0.047   0.031   0.516   0.743  -0.006
  1.808  -1.915  -2.458   0.554   9.935  -1.197   1.994   1.634  -0.833  -8.396   0.706  -0.076  -1.040   0.225   0.255   0.165
 -9.312   0.321  -1.303   1.887  -1.197   8.927  -0.385   0.635  -2.198   0.683   0.741  -0.141   0.718   0.169   1.081  -0.106
  0.323  -8.527  -0.418   0.043   1.994  -0.385   7.541   0.481  -0.123  -2.093  -0.190   0.042  -0.819   0.312   0.047   0.129
 -1.305  -0.418  -8.213   1.784   1.634   0.635   0.481   8.460  -1.558  -0.882  -0.107   0.063   0.024   1.419   0.032  -0.013
  1.885   0.045   1.787  -7.998  -0.833  -2.198  -0.123  -1.558   7.195   1.124   0.550  -0.075  -0.018  -0.547  -0.804   0.003
 -1.196   1.997   1.629  -0.836  -8.396   0.683  -2.093  -0.882   1.124   8.095  -0.806   0.113   1.106  -0.197  -0.345  -0.183
 -0.692   0.184   0.094  -0.505   0.706   0.741  -0.190  -0.107   0.550  -0.806   3.299  -0.616   0.080   0.039  -0.069  -0.017
  0.114  -0.036  -0.066   0.047  -0.076  -0.141   0.042   0.063  -0.075   0.113  -0.616   0.144  -0.018  -0.004   0.012   0.004
 -0.703   0.784   0.006   0.031  -1.040   0.718  -0.819   0.024  -0.018   1.106   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.185  -0.291  -1.297   0.516   0.225   0.169   0.312   1.419  -0.547  -0.197   0.039  -0.004  -0.023   0.511   0.066   0.004
 -0.979  -0.034  -0.124   0.743   0.255   1.081   0.047   0.032  -0.804  -0.345  -0.069   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.116   0.011  -0.006   0.165  -0.106   0.129  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.209  -0.056  -0.017  -0.008  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.047  -0.190   0.001   0.023   0.137   0.068   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.678  -0.016   2.715  -0.247   2.488  -5.091   0.040  -2.091   0.284  -1.979   0.011  -0.038  -0.317  -0.185  -0.194   0.035
 -0.016   9.224   0.085   0.176  -0.872   0.036  -6.248  -0.089  -0.125   0.751  -0.003   0.004   0.276  -0.106  -0.059  -0.015
  2.715   0.085   5.182  -1.981  -3.034  -2.097  -0.096  -3.172   1.634   2.330  -0.077  -0.025   0.026  -0.336  -0.217   0.006
 -0.247   0.176  -1.981   8.200  -0.106   0.288  -0.126   1.627  -5.442  -0.008  -0.085  -0.041   0.013   0.276   0.207  -0.007
  2.488  -0.872  -3.034  -0.106   6.962  -1.985   0.746   2.334  -0.002  -4.514   0.055   0.067  -0.342   0.181  -0.039   0.023
 -5.091   0.036  -2.097   0.288  -1.985   3.242  -0.043   1.646  -0.245   1.567  -0.024   0.030   0.227   0.139   0.118  -0.025
  0.040  -6.248  -0.096  -0.126   0.746  -0.043   4.128   0.079   0.088  -0.607   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.091  -0.089  -3.172   1.627   2.334   1.646   0.079   1.743  -1.306  -1.832   0.058   0.015  -0.026   0.218   0.185  -0.005
  0.284  -0.125   1.634  -5.442  -0.002  -0.245   0.088  -1.306   3.521   0.020   0.045   0.029  -0.012  -0.199  -0.140   0.005
 -1.979   0.751   2.330  -0.008  -4.514   1.567  -0.607  -1.832   0.020   2.789  -0.013  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.003  -0.077  -0.085   0.055  -0.024   0.006   0.058   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.004  -0.025  -0.041   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.317   0.276   0.026   0.013  -0.342   0.227  -0.195  -0.026  -0.012   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.336   0.276   0.181   0.139   0.073   0.218  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.194  -0.059  -0.217   0.207  -0.039   0.118   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.002  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.019   7.316
    2        0.503   0.794   6.019   7.316
    3        0.502   0.792   6.016   7.310
    4        0.503   0.794   6.018   7.315
    5        0.503   0.794   6.019   7.316
    6        0.503   0.793   6.018   7.314
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.017   7.312
    9        0.503   0.792   6.017   7.312
   10        0.503   0.793   6.017   7.313
   11        0.503   0.793   6.017   7.312
   12        0.503   0.792   6.017   7.312
   13        0.503   0.794   6.018   7.315
   14        0.503   0.794   6.019   7.316
   15        0.503   0.793   6.018   7.314
   16        0.503   0.793   6.019   7.315
   17        0.503   0.794   6.018   7.316
   18        0.502   0.792   6.016   7.310
   19        0.503   0.794   6.019   7.316
   20        0.503   0.794   6.019   7.316
   21        0.502   0.792   6.016   7.310
   22        0.503   0.794   6.018   7.315
   23        0.503   0.794   6.019   7.315
   24        0.503   0.793   6.018   7.314
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.017   7.313
   27        0.503   0.792   6.017   7.312
   28        0.503   0.793   6.017   7.313
   29        0.503   0.793   6.017   7.312
   30        0.503   0.792   6.017   7.312
   31        0.503   0.794   6.018   7.315
   32        0.503   0.794   6.019   7.315
   33        0.503   0.793   6.018   7.314
   34        0.503   0.793   6.019   7.315
   35        0.503   0.794   6.018   7.316
   36        0.502   0.792   6.016   7.310
   37        1.599   3.543   0.000   5.143
   38        1.600   3.541   0.000   5.141
   39        1.599   3.543   0.000   5.142
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.159
   45        1.599   3.543   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.543   0.000   5.142
   54        1.600   3.541   0.000   5.141
   55        1.599   3.543   0.000   5.142
   56        1.600   3.541   0.000   5.141
   57        1.598   3.563   0.000   5.160
   58        1.598   3.563   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.561   0.000   5.159
   61        1.599   3.543   0.000   5.143
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.140
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.159
   68        1.598   3.562   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.561   0.000   5.159
   75        1.598   3.562   0.000   5.159
   76        1.598   3.562   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.142
   80        1.600   3.541   0.000   5.141
   81        1.598   3.561   0.000   5.159
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.159
   84        1.598   3.562   0.000   5.159
   85        1.599   3.543   0.000   5.142
   86        1.600   3.542   0.000   5.142
   87        1.599   3.543   0.000   5.142
   88        1.600   3.541   0.000   5.141
   89        1.598   3.563   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.543   0.000   5.143
   94        1.600   3.541   0.000   5.141
   95        1.599   3.543   0.000   5.142
   96        1.600   3.541   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.160
   99        1.598   3.561   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.543   0.000   5.143
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.543   0.000   5.143
  110        1.600   3.541   0.000   5.141
  111        1.599   3.543   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.159
  117        1.599   3.543   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.543   0.000   5.142
  126        1.600   3.541   0.000   5.141
  127        1.599   3.543   0.000   5.142
  128        1.600   3.541   0.000   5.141
  129        1.598   3.563   0.000   5.160
  130        1.598   3.563   0.000   5.160
  131        1.598   3.562   0.000   5.159
  132        1.598   3.561   0.000   5.159
  133        1.599   3.543   0.000   5.143
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.140
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.159
  140        1.598   3.562   0.000   5.159
  141        1.599   3.543   0.000   5.142
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.561   0.000   5.159
  147        1.598   3.562   0.000   5.159
  148        1.598   3.562   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.561   0.000   5.159
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.159
  156        1.598   3.562   0.000   5.159
  157        1.599   3.543   0.000   5.142
  158        1.600   3.542   0.000   5.142
  159        1.599   3.543   0.000   5.142
  160        1.600   3.541   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.562   0.000   5.160
  164        1.598   3.562   0.000   5.159
  165        1.599   3.543   0.000   5.143
  166        1.600   3.541   0.000   5.141
  167        1.599   3.543   0.000   5.142
  168        1.600   3.541   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.160
  171        1.598   3.561   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.543   0.000   5.143
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.020   0.000   1.679
  184        0.659   1.021   0.000   1.680
  185        0.659   1.019   0.000   1.678
  186        0.659   1.020   0.000   1.678
  187        0.659   1.020   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.681
  191        0.659   1.021   0.000   1.681
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.678
  194        0.659   1.020   0.000   1.679
  195        0.659   1.020   0.000   1.679
  196        0.659   1.019   0.000   1.678
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.020   0.000   1.679
  201        0.659   1.020   0.000   1.679
  202        0.659   1.021   0.000   1.680
  203        0.659   1.019   0.000   1.678
  204        0.659   1.020   0.000   1.678
  205        0.659   1.020   0.000   1.679
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.681
  209        0.659   1.021   0.000   1.681
  210        0.659   1.021   0.000   1.680
  211        0.659   1.020   0.000   1.678
  212        0.659   1.020   0.000   1.679
  213        0.659   1.020   0.000   1.679
  214        0.659   1.019   0.000   1.678
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.027 576.790 216.6391065.456



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.304
    2        0.021   0.069   3.215   3.305
    3        0.021   0.069   3.218   3.307
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.215   3.305
    6        0.021   0.069   3.216   3.306
    7        0.021   0.069   3.215   3.305
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.216   3.305
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.305
   14        0.021   0.069   3.215   3.304
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.216   3.305
   18        0.021   0.069   3.218   3.307
   19        0.021   0.069   3.215   3.304
   20        0.021   0.069   3.215   3.305
   21        0.021   0.069   3.218   3.307
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.215   3.305
   24        0.021   0.069   3.216   3.306
   25        0.021   0.069   3.215   3.305
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.216   3.305
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.216   3.305
   32        0.021   0.069   3.215   3.305
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.215   3.305
   35        0.021   0.069   3.216   3.305
   36        0.021   0.069   3.218   3.307
   37        0.006   0.137   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.136   0.000   0.142
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.054
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.137   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.119   0.000   0.125
   49        0.009   0.046   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.137   0.000   0.144
   54        0.006   0.118   0.000   0.124
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.054
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.119   0.000   0.125
   87        0.006   0.137   0.000   0.144
   88        0.006   0.118   0.000   0.124
   89        0.009   0.045   0.000   0.054
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.054
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.137   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.142
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.054
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.137   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.119   0.000   0.125
  121        0.009   0.046   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.137   0.000   0.144
  126        0.006   0.118   0.000   0.124
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.054
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.119   0.000   0.125
  159        0.006   0.137   0.000   0.144
  160        0.006   0.118   0.000   0.124
  161        0.009   0.045   0.000   0.054
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.054
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.034
  189        0.010   0.024   0.000   0.034
  190        0.010   0.024   0.000   0.034
  191        0.010   0.024   0.000   0.034
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.034
  207        0.010   0.024   0.000   0.034
  208        0.010   0.024   0.000   0.034
  209        0.010   0.024   0.000   0.034
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.295  18.857 115.772 136.924

    CHARGE:  cpu time      0.1369: real time      0.1375
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0169: real time      1.0174
    STRESS:  cpu time      7.3530: real time      7.3584
    FORCOR:  cpu time      1.1219: real time      1.1225
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.60497  3259.60497  3259.60497
  Ewald  -23372.21106-17317.59051-19351.52226    -0.61552     0.36332  1377.47745
  Hartree  8107.34722 10869.66875 10166.47225    -0.33229     0.11460   654.83130
  E(xc)   -6626.70121 -6634.25135 -6631.13645     0.00110    -0.00070     2.59373
  Local   -3749.29502-12440.82600 -9751.69779     0.92678    -0.44962 -2070.28655
  n-local -2854.73079 -2778.56530 -2809.48507    -0.01105     0.01037     1.89949
  augment  2454.77190  2406.54083  2426.41095     0.00266    -0.00586    -4.56991
  Kinetic 22781.19522 22633.85666 22689.97371     0.01241    -0.02291    36.09534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01877    -1.56194    -1.37970    -0.01591     0.00920    -1.95915
  in kB      -0.01121    -0.93274    -0.82391    -0.00950     0.00549    -1.16994
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.96
      direct lattice vectors                 reciprocal lattice vectors
    11.344676495  0.000033808  0.469020573     0.088284041 -0.000000206 -0.003313042
     0.000041069 16.153739880  0.000091619    -0.000000170  0.061905169 -0.000000354
     0.550260837  0.000085296 14.663036089    -0.002823906 -0.000000380  0.068304673

  length of vectors
    11.354367665 16.153739880 14.673357296     0.088346184  0.061905169  0.068363022


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.188E+02 0.185E+02   0.304E+02 -.183E+02 -.181E+02   0.207E+01 -.562E+00 -.497E+00   0.618E-02 0.272E-01 0.223E-01
   -.326E+02 -.164E+02 0.186E+02   0.307E+02 0.159E+02 -.183E+02   0.204E+01 0.500E+00 -.435E+00   0.808E-03 -.247E-02 0.337E-01
   -.323E+02 0.189E+02 0.182E+02   0.303E+02 -.184E+02 -.178E+02   0.208E+01 -.572E+00 -.485E+00   0.671E-02 0.387E-01 -.114E-01
   -.328E+02 -.162E+02 0.186E+02   0.309E+02 0.158E+02 -.182E+02   0.204E+01 0.510E+00 -.419E+00   -.211E-02 -.171E-01 -.557E-02
   -.323E+02 0.189E+02 0.181E+02   0.303E+02 -.184E+02 -.176E+02   0.208E+01 -.567E+00 -.475E+00   -.369E-02 0.437E-01 -.143E-01
   -.328E+02 -.164E+02 0.185E+02   0.308E+02 0.159E+02 -.181E+02   0.203E+01 0.519E+00 -.427E+00   0.339E-01 -.273E-01 0.919E-02
   -.324E+02 0.167E+02 0.191E+02   0.305E+02 -.162E+02 -.187E+02   0.208E+01 -.584E+00 -.482E+00   -.782E-02 0.533E-01 -.102E-02
   -.323E+02 -.167E+02 0.190E+02   0.303E+02 0.162E+02 -.186E+02   0.206E+01 0.581E+00 -.480E+00   0.112E-01 -.463E-01 0.147E-01
   -.323E+02 0.165E+02 0.191E+02   0.303E+02 -.160E+02 -.187E+02   0.207E+01 -.576E+00 -.481E+00   -.670E-02 0.306E-01 0.517E-02
   -.324E+02 -.168E+02 0.191E+02   0.305E+02 0.163E+02 -.187E+02   0.208E+01 0.582E+00 -.483E+00   -.682E-02 -.484E-01 -.158E-02
   -.323E+02 0.165E+02 0.190E+02   0.303E+02 -.160E+02 -.186E+02   0.206E+01 -.582E+00 -.481E+00   0.123E-01 0.470E-01 0.104E-01
   -.322E+02 -.167E+02 0.191E+02   0.303E+02 0.162E+02 -.186E+02   0.207E+01 0.576E+00 -.478E+00   -.948E-02 -.316E-01 -.232E-03
   -.328E+02 0.163E+02 0.186E+02   0.309E+02 -.158E+02 -.182E+02   0.204E+01 -.509E+00 -.419E+00   -.401E-02 0.172E-01 -.625E-02
   -.323E+02 -.188E+02 0.181E+02   0.303E+02 0.183E+02 -.176E+02   0.208E+01 0.568E+00 -.476E+00   -.581E-02 -.432E-01 -.122E-01
   -.328E+02 0.165E+02 0.186E+02   0.308E+02 -.160E+02 -.182E+02   0.203E+01 -.519E+00 -.426E+00   0.316E-01 0.269E-01 0.918E-02
   -.324E+02 -.188E+02 0.185E+02   0.304E+02 0.183E+02 -.181E+02   0.207E+01 0.566E+00 -.496E+00   0.105E-01 -.302E-01 0.213E-01
   -.326E+02 0.165E+02 0.187E+02   0.306E+02 -.160E+02 -.183E+02   0.203E+01 -.500E+00 -.436E+00   0.132E-02 0.155E-02 0.365E-01
   -.324E+02 -.189E+02 0.182E+02   0.304E+02 0.184E+02 -.177E+02   0.209E+01 0.573E+00 -.483E+00   0.209E-02 -.399E-01 -.147E-01
   -.324E+02 0.188E+02 0.185E+02   0.304E+02 -.183E+02 -.180E+02   0.207E+01 -.563E+00 -.496E+00   0.514E-02 0.285E-01 0.221E-01
   -.326E+02 -.164E+02 0.187E+02   0.307E+02 0.159E+02 -.183E+02   0.204E+01 0.500E+00 -.437E+00   0.188E-02 -.308E-02 0.354E-01
   -.323E+02 0.189E+02 0.183E+02   0.303E+02 -.184E+02 -.178E+02   0.208E+01 -.572E+00 -.485E+00   0.625E-02 0.393E-01 -.112E-01
   -.328E+02 -.162E+02 0.186E+02   0.309E+02 0.158E+02 -.182E+02   0.204E+01 0.510E+00 -.419E+00   -.348E-02 -.176E-01 -.536E-02
   -.323E+02 0.189E+02 0.181E+02   0.303E+02 -.184E+02 -.176E+02   0.208E+01 -.568E+00 -.474E+00   -.477E-02 0.444E-01 -.153E-01
   -.328E+02 -.164E+02 0.185E+02   0.309E+02 0.159E+02 -.181E+02   0.203E+01 0.519E+00 -.427E+00   0.307E-01 -.279E-01 0.944E-02
   -.324E+02 0.167E+02 0.191E+02   0.305E+02 -.162E+02 -.187E+02   0.208E+01 -.585E+00 -.482E+00   -.991E-02 0.547E-01 -.118E-02
   -.323E+02 -.167E+02 0.190E+02   0.303E+02 0.162E+02 -.186E+02   0.206E+01 0.581E+00 -.481E+00   0.107E-01 -.474E-01 0.150E-01
   -.322E+02 0.165E+02 0.191E+02   0.303E+02 -.160E+02 -.187E+02   0.207E+01 -.576E+00 -.481E+00   -.939E-02 0.302E-01 0.639E-02
   -.324E+02 -.168E+02 0.191E+02   0.305E+02 0.163E+02 -.186E+02   0.208E+01 0.583E+00 -.482E+00   -.969E-02 -.507E-01 -.128E-02
   -.323E+02 0.165E+02 0.190E+02   0.304E+02 -.160E+02 -.186E+02   0.206E+01 -.583E+00 -.480E+00   0.916E-02 0.488E-01 0.987E-02
   -.322E+02 -.167E+02 0.191E+02   0.303E+02 0.162E+02 -.186E+02   0.207E+01 0.577E+00 -.478E+00   -.117E-01 -.328E-01 0.673E-03
   -.328E+02 0.163E+02 0.186E+02   0.309E+02 -.158E+02 -.182E+02   0.204E+01 -.509E+00 -.418E+00   -.468E-02 0.166E-01 -.758E-02
   -.323E+02 -.188E+02 0.181E+02   0.303E+02 0.183E+02 -.176E+02   0.208E+01 0.567E+00 -.475E+00   -.441E-02 -.416E-01 -.141E-01
   -.328E+02 0.165E+02 0.186E+02   0.308E+02 -.160E+02 -.182E+02   0.203E+01 -.520E+00 -.426E+00   0.321E-01 0.272E-01 0.941E-02
   -.324E+02 -.188E+02 0.185E+02   0.304E+02 0.183E+02 -.181E+02   0.207E+01 0.566E+00 -.498E+00   0.944E-02 -.293E-01 0.236E-01
   -.325E+02 0.165E+02 0.187E+02   0.306E+02 -.160E+02 -.183E+02   0.203E+01 -.500E+00 -.435E+00   0.953E-03 0.113E-02 0.361E-01
   -.324E+02 -.189E+02 0.182E+02   0.304E+02 0.184E+02 -.177E+02   0.209E+01 0.574E+00 -.484E+00   0.461E-03 -.411E-01 -.140E-01
   -.808E+02 0.210E+02 -.990E+02   0.107E+03 -.319E+02 0.108E+03   -.260E+02 0.110E+02 -.900E+01   0.109E-01 -.220E-01 0.102E-01
   0.879E+02 0.101E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.263E+02 0.447E+01 0.155E+02   -.821E-02 -.336E-01 0.754E-02
   -.821E+02 -.187E+02 -.990E+02   0.108E+03 0.294E+02 0.108E+03   -.261E+02 -.107E+02 -.913E+01   -.460E-02 0.206E-01 -.151E-01
   0.866E+02 -.986E+02 0.633E+02   -.113E+03 0.103E+03 -.786E+02   0.262E+02 -.441E+01 0.153E+02   -.209E-01 0.155E-01 -.179E-02
   -.992E+02 0.640E+01 0.603E+02   0.112E+03 0.943E+01 -.760E+02   -.123E+02 -.159E+02 0.157E+02   -.562E-02 0.196E-01 0.110E-01
   -.100E+03 -.436E+01 0.600E+02   0.113E+03 -.116E+02 -.757E+02   -.125E+02 0.160E+02 0.156E+02   0.988E-02 -.155E-01 0.755E-02
   0.116E+03 -.568E+02 -.366E+02   -.129E+03 0.606E+02 0.606E+02   0.135E+02 -.378E+01 -.240E+02   -.528E-02 -.279E-02 0.372E-03
   0.115E+03 0.578E+02 -.365E+02   -.129E+03 -.610E+02 0.604E+02   0.135E+02 0.324E+01 -.240E+02   0.167E-01 0.437E-02 0.639E-02
   -.805E+02 0.212E+02 -.982E+02   0.106E+03 -.323E+02 0.107E+03   -.259E+02 0.111E+02 -.897E+01   0.576E-02 -.216E-01 -.305E-01
   0.880E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.790E+02   0.263E+02 0.446E+01 0.155E+02   -.184E-01 0.928E-02 0.431E-02
   -.822E+02 -.187E+02 -.995E+02   0.108E+03 0.293E+02 0.109E+03   -.261E+02 -.106E+02 -.912E+01   0.859E-03 0.317E-01 -.207E-01
   0.866E+02 -.986E+02 0.632E+02   -.113E+03 0.103E+03 -.784E+02   0.263E+02 -.444E+01 0.153E+02   -.168E-01 0.145E-01 -.991E-02
   -.992E+02 0.628E+01 0.605E+02   0.112E+03 0.954E+01 -.763E+02   -.123E+02 -.159E+02 0.157E+02   -.527E-02 0.267E-01 0.221E-02
   -.100E+03 -.413E+01 0.598E+02   0.113E+03 -.118E+02 -.754E+02   -.125E+02 0.160E+02 0.156E+02   -.115E-01 -.472E-01 0.517E-02
   0.116E+03 -.566E+02 -.372E+02   -.129E+03 0.604E+02 0.611E+02   0.136E+02 -.376E+01 -.240E+02   0.186E-01 -.151E-01 0.253E-01
   0.116E+03 0.576E+02 -.366E+02   -.129E+03 -.608E+02 0.605E+02   0.136E+02 0.318E+01 -.240E+02   0.179E-01 0.303E-02 0.105E-01
   -.806E+02 0.211E+02 -.987E+02   0.107E+03 -.321E+02 0.108E+03   -.260E+02 0.110E+02 -.897E+01   -.571E-02 -.131E-01 0.959E-03
   0.877E+02 0.101E+03 0.633E+02   -.114E+03 -.105E+03 -.788E+02   0.263E+02 0.448E+01 0.155E+02   0.695E-03 -.403E-01 0.232E-02
   -.822E+02 -.186E+02 -.993E+02   0.108E+03 0.292E+02 0.108E+03   -.261E+02 -.106E+02 -.912E+01   -.126E-01 0.230E-01 -.283E-01
   0.865E+02 -.986E+02 0.632E+02   -.113E+03 0.103E+03 -.785E+02   0.263E+02 -.445E+01 0.153E+02   0.346E-03 0.404E-01 -.774E-02
   -.992E+02 0.614E+01 0.603E+02   0.112E+03 0.969E+01 -.760E+02   -.123E+02 -.159E+02 0.157E+02   0.132E-01 0.221E-01 -.188E-02
   -.100E+03 -.441E+01 0.599E+02   0.113E+03 -.115E+02 -.756E+02   -.125E+02 0.160E+02 0.156E+02   0.153E-01 -.140E-01 -.156E-02
   0.116E+03 -.568E+02 -.369E+02   -.129E+03 0.606E+02 0.609E+02   0.135E+02 -.379E+01 -.240E+02   -.133E-01 0.244E-02 0.509E-02
   0.115E+03 0.575E+02 -.366E+02   -.129E+03 -.606E+02 0.606E+02   0.136E+02 0.317E+01 -.240E+02   0.120E-01 -.747E-02 -.568E-02
   -.810E+02 0.200E+02 -.992E+02   0.107E+03 -.311E+02 0.108E+03   -.259E+02 0.111E+02 -.902E+01   -.368E-02 -.126E-01 -.235E-01
   0.875E+02 0.999E+02 0.630E+02   -.114E+03 -.104E+03 -.783E+02   0.264E+02 0.459E+01 0.153E+02   -.190E-02 -.345E-02 0.385E-02
   -.810E+02 -.200E+02 -.990E+02   0.107E+03 0.310E+02 0.108E+03   -.259E+02 -.111E+02 -.903E+01   -.427E-02 0.173E-01 -.132E-01
   0.875E+02 -.999E+02 0.631E+02   -.114E+03 0.104E+03 -.784E+02   0.264E+02 -.460E+01 0.153E+02   -.181E-02 -.274E-02 0.609E-02
   -.994E+02 0.651E+01 0.598E+02   0.112E+03 0.942E+01 -.754E+02   -.124E+02 -.160E+02 0.155E+02   -.135E-01 0.511E-01 0.189E-01
   -.994E+02 -.688E+01 0.599E+02   0.112E+03 -.901E+01 -.756E+02   -.124E+02 0.160E+02 0.156E+02   -.974E-02 -.345E-01 0.110E-01
   0.115E+03 -.588E+02 -.368E+02   -.129E+03 0.625E+02 0.608E+02   0.135E+02 -.376E+01 -.240E+02   0.207E-01 0.816E-03 0.150E-01
   0.115E+03 0.586E+02 -.368E+02   -.128E+03 -.624E+02 0.607E+02   0.135E+02 0.376E+01 -.240E+02   0.365E-01 0.740E-02 0.173E-01
   -.811E+02 0.199E+02 -.990E+02   0.107E+03 -.310E+02 0.108E+03   -.259E+02 0.111E+02 -.903E+01   -.227E-02 -.177E-01 -.121E-01
   0.877E+02 0.997E+02 0.631E+02   -.114E+03 -.104E+03 -.784E+02   0.264E+02 0.460E+01 0.153E+02   -.190E-01 -.127E-01 -.390E-02
   -.810E+02 -.201E+02 -.989E+02   0.107E+03 0.312E+02 0.108E+03   -.259E+02 -.111E+02 -.900E+01   0.101E-01 0.172E-01 -.356E-01
   0.876E+02 -.999E+02 0.631E+02   -.114E+03 0.104E+03 -.784E+02   0.264E+02 -.459E+01 0.153E+02   -.489E-02 -.671E-02 0.490E-02
   -.994E+02 0.678E+01 0.599E+02   0.112E+03 0.911E+01 -.756E+02   -.124E+02 -.160E+02 0.156E+02   -.171E-01 0.423E-01 0.137E-01
   -.994E+02 -.678E+01 0.598E+02   0.112E+03 -.914E+01 -.754E+02   -.124E+02 0.160E+02 0.156E+02   -.514E-02 -.286E-01 0.128E-01
   0.115E+03 -.587E+02 -.367E+02   -.128E+03 0.625E+02 0.606E+02   0.135E+02 -.376E+01 -.240E+02   0.185E-01 -.574E-02 0.782E-02
   0.115E+03 0.587E+02 -.369E+02   -.129E+03 -.625E+02 0.609E+02   0.135E+02 0.377E+01 -.240E+02   0.289E-01 0.455E-02 0.207E-01
   -.810E+02 0.200E+02 -.988E+02   0.107E+03 -.311E+02 0.108E+03   -.259E+02 0.111E+02 -.901E+01   0.104E-01 -.166E-01 -.407E-01
   0.875E+02 0.998E+02 0.631E+02   -.114E+03 -.104E+03 -.784E+02   0.264E+02 0.459E+01 0.153E+02   -.365E-02 0.773E-02 0.505E-02
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   0.738E+01 -.196E+02 -.311E+01   -.694E+01 0.187E+02 0.388E+01   -.427E+00 0.797E+00 -.742E+00   -.911E-03 0.295E-02 -.745E-03
   0.728E+01 0.193E+02 -.303E+01   -.685E+01 -.185E+02 0.382E+01   -.422E+00 -.769E+00 -.769E+00   0.138E-02 0.214E-02 -.895E-03
   0.802E+01 -.199E+02 -.329E+01   -.752E+01 0.190E+02 0.409E+01   -.493E+00 0.862E+00 -.761E+00   -.234E-02 0.122E-03 -.197E-02
   0.769E+01 0.184E+02 -.267E+01   -.724E+01 -.176E+02 0.346E+01   -.408E+00 -.849E+00 -.769E+00   -.401E-02 0.270E-03 -.166E-02
   0.802E+01 -.200E+02 -.321E+01   -.752E+01 0.191E+02 0.400E+01   -.486E+00 0.874E+00 -.763E+00   -.149E-02 -.370E-03 0.665E-03
   0.775E+01 0.184E+02 -.279E+01   -.730E+01 -.175E+02 0.358E+01   -.437E+00 -.837E+00 -.763E+00   -.386E-02 -.841E-03 0.239E-03
   0.784E+01 -.199E+02 -.344E+01   -.740E+01 0.190E+02 0.420E+01   -.441E+00 0.869E+00 -.735E+00   0.232E-02 -.518E-02 0.501E-03
   0.772E+01 0.184E+02 -.278E+01   -.730E+01 -.176E+02 0.357E+01   -.403E+00 -.829E+00 -.778E+00   -.962E-03 0.191E-02 0.569E-02
   0.772E+01 -.184E+02 -.278E+01   -.729E+01 0.176E+02 0.358E+01   -.412E+00 0.818E+00 -.779E+00   -.114E-02 -.136E-02 0.514E-02
   0.802E+01 0.200E+02 -.323E+01   -.752E+01 -.191E+02 0.401E+01   -.489E+00 -.862E+00 -.753E+00   -.158E-02 -.779E-04 0.896E-03
   0.768E+01 -.185E+02 -.269E+01   -.724E+01 0.176E+02 0.347E+01   -.407E+00 0.846E+00 -.766E+00   -.399E-02 0.134E-03 -.479E-03
   0.786E+01 0.200E+02 -.342E+01   -.741E+01 -.191E+02 0.418E+01   -.448E+00 -.862E+00 -.730E+00   0.146E-02 0.422E-02 0.981E-03
   0.775E+01 -.184E+02 -.281E+01   -.730E+01 0.176E+02 0.359E+01   -.439E+00 0.841E+00 -.761E+00   -.418E-02 0.117E-02 -.499E-03
   0.800E+01 0.199E+02 -.331E+01   -.750E+01 -.190E+02 0.411E+01   -.485E+00 -.856E+00 -.753E+00   -.287E-02 -.755E-03 -.140E-02
   0.732E+01 -.194E+02 -.303E+01   -.688E+01 0.186E+02 0.382E+01   -.433E+00 0.775E+00 -.769E+00   0.112E-02 -.186E-02 -.382E-03
   0.734E+01 0.194E+02 -.305E+01   -.690E+01 -.186E+02 0.384E+01   -.435E+00 -.786E+00 -.759E+00   0.258E-02 0.172E-02 0.800E-03
   0.733E+01 -.195E+02 -.303E+01   -.690E+01 0.187E+02 0.382E+01   -.431E+00 0.789E+00 -.762E+00   0.306E-02 -.235E-02 0.113E-02
   0.736E+01 0.195E+02 -.310E+01   -.693E+01 -.187E+02 0.387E+01   -.424E+00 -.796E+00 -.746E+00   -.310E-03 -.176E-02 0.122E-03
   0.739E+01 -.196E+02 -.312E+01   -.695E+01 0.187E+02 0.389E+01   -.430E+00 0.795E+00 -.741E+00   -.115E-02 0.273E-02 -.792E-03
   0.731E+01 0.193E+02 -.306E+01   -.687E+01 -.185E+02 0.384E+01   -.430E+00 -.770E+00 -.762E+00   0.115E-02 0.205E-02 -.700E-03
   0.803E+01 -.199E+02 -.328E+01   -.753E+01 0.190E+02 0.408E+01   -.494E+00 0.861E+00 -.766E+00   -.230E-02 0.415E-03 -.169E-02
   0.769E+01 0.185E+02 -.265E+01   -.724E+01 -.176E+02 0.344E+01   -.413E+00 -.852E+00 -.780E+00   -.375E-02 0.277E-03 -.162E-02
   0.803E+01 -.200E+02 -.322E+01   -.753E+01 0.191E+02 0.401E+01   -.490E+00 0.869E+00 -.763E+00   -.131E-02 -.580E-03 0.801E-03
   0.776E+01 0.184E+02 -.278E+01   -.730E+01 -.175E+02 0.356E+01   -.437E+00 -.838E+00 -.765E+00   -.430E-02 -.771E-03 0.772E-05
   0.784E+01 -.199E+02 -.344E+01   -.741E+01 0.190E+02 0.420E+01   -.438E+00 0.863E+00 -.734E+00   0.199E-02 -.512E-02 0.278E-03
   0.771E+01 0.184E+02 -.279E+01   -.729E+01 -.176E+02 0.358E+01   -.399E+00 -.831E+00 -.776E+00   -.121E-02 0.218E-02 0.604E-02
 -----------------------------------------------------------------------------------------------
   -.111E+03 -.620E-01 0.113E+03   0.774E-12 0.131E-11 0.104E-11   0.111E+03 0.662E-01 -.117E+03   0.146E+00 -.793E-02 0.175E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59054      3.62231      2.21603        -0.001072      0.012117     -0.005862
      4.51419      1.76566      4.78118        -0.004748     -0.022889     -0.008638
      1.77385      3.62144      7.10238        -0.013117     -0.001733      0.023084
      4.69667      1.76518      9.66802         0.001771     -0.009552      0.017071
      1.95725      3.62268     11.98999        -0.003054      0.003592      0.023383
      4.88160      1.76660     14.55643        -0.027313     -0.008135      0.011685
      1.58770      9.00172      2.21578        -0.000213     -0.010268      0.005450
      4.51524      7.15208      4.77831        -0.004129      0.001589     -0.000751
      1.77087      9.00089      7.10399         0.003951     -0.000805      0.009277
      4.69898      7.15214      9.66458        -0.000296      0.006772      0.006276
      1.95442      9.00164     11.99244        -0.006895     -0.001986      0.001892
      4.88204      7.15276     14.55267         0.005306      0.004625      0.013252
      1.58529     14.38879      2.21953         0.007032      0.011858      0.017488
      4.51833     12.53111      4.77594        -0.002200     -0.002203      0.021675
      1.77028     14.38743      7.10798        -0.025821      0.008929      0.009788
      4.70208     12.53144      9.66495        -0.004106     -0.009653     -0.002689
      1.95310     14.38839     11.99574        -0.005191      0.019599     -0.012635
      4.88507     12.53230     14.55108        -0.007136      0.003975      0.027287
      7.26285      3.62233      2.45053        -0.000652      0.010482     -0.004281
     10.18651      1.76566      5.01569        -0.005667     -0.021642     -0.010727
      7.44618      3.62147      7.33694        -0.012547     -0.001859      0.021550
     10.36899      1.76520      9.90254         0.002304     -0.009023      0.017847
      7.62955      3.62279     12.22442        -0.001258      0.001044      0.025552
     10.55385      1.76658     14.79094        -0.025869     -0.006314      0.010514
      7.26002      9.00178      2.45028         0.000541     -0.012913      0.005660
     10.18764      7.15208      5.01273        -0.006461      0.004360      0.000621
      7.44324      9.00094      7.33849         0.003760     -0.002460      0.009200
     10.37131      7.15211      9.89908         0.000293      0.008362      0.008240
      7.62672      9.00174     12.22691        -0.005244     -0.004763      0.004352
     10.55436      7.15278     14.78717         0.006522      0.004936      0.013287
      7.25761     14.38874      2.45405         0.007382      0.012492      0.019547
     10.19073     12.53118      5.01044        -0.003576     -0.004510      0.022403
      7.44260     14.38746      7.34249        -0.024970      0.009987      0.010331
     10.37439     12.53142      9.89949        -0.003323     -0.008443     -0.004995
      7.62542     14.38844     12.23035        -0.005003      0.019598     -0.013012
     10.55741     12.53228     14.78557        -0.007650      0.006174      0.028247
      1.49778      3.73016      3.99551        -0.009455      0.006435     -0.010238
      1.58105      1.88458      1.84142         0.016092      0.010287      0.006125
      4.23993      1.65158      1.67228        -0.004666     -0.004349     -0.027245
      4.51542      3.50358      4.40887        -0.000679     -0.003857     -0.005000
     11.34059      0.50120      4.63177         0.008226     -0.032316     -0.002289
      2.75102      4.88249      1.83406        -0.002979      0.006350     -0.011331
      0.13146      4.22313      1.37765        -0.003579      0.005997     -0.004910
      3.05134      1.17906      3.93721        -0.005621     -0.005363      0.005833
      1.67878      3.72738      8.88363        -0.012784      0.008123     -0.042696
      1.76573      1.88270      6.72673         0.010463      0.041655      0.007281
      4.42405      1.64971      6.55867        -0.003687     -0.003123      0.006167
      4.69629      3.50408      9.29855        -0.005983     -0.015821     -0.004831
     11.52281      0.50073      9.51793         0.005715     -0.025195     -0.003077
      2.93404      4.88268      6.72282        -0.006163     -0.006053     -0.012363
      0.31354      4.22208      6.26458         0.011515      0.000559      0.019495
      3.23335      1.18023      8.82451        -0.002075     -0.005637      0.005969
      1.86434      3.72975     13.77068        -0.014418      0.007545     -0.025862
      1.94915      1.88503     11.61542         0.026428      0.002388      0.005968
      4.60864      1.65013     11.44687        -0.013425     -0.009465     -0.014820
      4.88101      3.50518     14.18470         0.014946     -0.011399      0.005891
     11.70679      0.50153     14.40714         0.011717     -0.017596     -0.005273
      3.11749      4.88287     11.60927         0.003019      0.007218     -0.016324
      0.49782      4.22294     11.15269        -0.006846      0.006773      0.009125
      3.41714      1.18109     13.71288         0.010620     -0.003100      0.002752
      1.49428      9.10615      3.99549        -0.008409     -0.001787     -0.003947
      1.58124      7.26226      1.84610         0.012499      0.031443      0.000215
      4.23869      7.04731      1.66980        -0.004656      0.003969     -0.018988
      4.50886      8.89124      4.40726         0.020641     -0.026971      0.003940
     11.34779      5.89083      4.63285        -0.003122     -0.020891     -0.013913
      2.74674     10.26379      1.83585        -0.000761      0.031307     -0.009632
      0.12837      9.60314      1.37746        -0.007429      0.008599      0.001638
      3.05688      6.55023      3.93783        -0.003349     -0.007327      0.004957
      1.67768      9.10637      8.88405        -0.003452     -0.004754     -0.017949
      1.76351      7.26103      6.73489         0.002444      0.044897     -0.000381
      4.42039      7.04705      6.55785         0.002416      0.010103     -0.007076
      4.69264      8.89155      9.29474         0.010061     -0.031683     -0.000827
     11.53042      5.89005      9.51897        -0.001507     -0.028192     -0.008456
      2.93162     10.26200      6.72386        -0.008578      0.030817     -0.003300
      0.31263      9.60289      6.26410        -0.003278      0.007455     -0.000553
      3.23961      6.55031      8.82637        -0.006405     -0.007625      0.002799
      1.85937      9.10660     13.77216         0.002214     -0.009286     -0.010710
      1.94791      7.26237     11.62176         0.017226      0.030212      0.002723
      4.60552      7.04760     11.44433        -0.010347      0.001337     -0.003907
      4.87472      8.89268     14.18350         0.002043     -0.045919     -0.000289
     11.71529      5.89194     14.40702        -0.007389     -0.030850     -0.002730
      3.11448     10.26318     11.61271        -0.005025      0.018359     -0.013635
      0.49579      9.60311     11.15197        -0.001359      0.006519      0.006713
      3.42399      6.55043     13.71290        -0.004610     -0.007607      0.003374
      1.49719     14.50363      3.99837        -0.011044      0.007524     -0.015663
      1.58517     12.64996      1.84981        -0.005036      0.014796     -0.004764
      4.24017     12.42626      1.66940        -0.015185     -0.008885     -0.042470
      4.51018     14.26878      4.40147         0.026665     -0.002437      0.006563
     11.35099     11.27098      4.62971         0.003088     -0.007634     -0.016104
      2.73956     15.65327      1.83518         0.002496      0.018266     -0.004119
      0.12230     14.97415      1.37597        -0.003937      0.006157      0.003815
      3.05902     11.93091      3.93852        -0.008176     -0.007062      0.007711
      1.67891     14.50246      8.88680        -0.003682      0.003858     -0.026313
      1.76968     12.64883      6.73628         0.015220      0.011430      0.005983
      4.42543     12.42408      6.55653        -0.015146     -0.007558     -0.023381
      4.69241     14.26931      9.29059         0.016449     -0.012658      0.006453
     11.53476     11.27117      9.51755        -0.003058     -0.003617     -0.012935
      2.92344     15.65241      6.72426         0.010974      0.013006     -0.007435
      0.30605     14.97336      6.26427         0.010218      0.002107      0.004109
      3.24283     11.93060      8.82658        -0.001241     -0.004975     -0.003671
      1.86299     14.50422     13.77313        -0.001765      0.002136      0.007263
      1.95466     12.65028     11.62310        -0.006265      0.011759     -0.005491
      4.60921     12.42363     11.44462        -0.008026     -0.005712     -0.014471
      4.87716     14.27122     14.17580         0.009547     -0.043353      0.007046
     11.71767     11.27109     14.40593        -0.005965      0.005147     -0.012627
      3.10748     15.65266     11.61190         0.008042      0.029402     -0.003661
      0.49040     14.97550     11.15161        -0.003755      0.004740      0.008842
      3.42495     11.93195     13.71343         0.006984     -0.002439      0.019264
      7.17008      3.73016      4.23007        -0.008425      0.005776     -0.011676
      7.25330      1.88456      2.07598         0.017621      0.010507      0.006631
      9.91219      1.65157      1.90676        -0.002670     -0.003695     -0.026884
     10.18776      3.50363      4.64331        -0.001554     -0.005947     -0.005103
      5.66827      0.50119      4.39725         0.008227     -0.032888     -0.001831
      8.42334      4.88250      2.06860        -0.002560      0.005379     -0.011906
      5.80382      4.22313      1.61214        -0.004389      0.006246     -0.004831
      8.72361      1.17905      4.17175        -0.004337     -0.004891      0.005769
      7.35113      3.72740      9.11813        -0.013647      0.008592     -0.040659
      7.43809      1.88272      6.96126         0.011390      0.041329      0.007736
     10.09633      1.64972      6.79315        -0.000392     -0.001618      0.006029
     10.36863      3.50409      9.53306        -0.006380     -0.015590     -0.005263
      5.85049      0.50064      9.28338         0.004874     -0.022649     -0.003457
      8.60642      4.88267      6.95733        -0.006375     -0.004612     -0.011684
      5.98589      4.22212      6.49916         0.011079      0.000647      0.017971
      8.90574      1.18028      9.05906        -0.002952     -0.006007      0.003432
      7.53668      3.72977     14.00520        -0.014720      0.007795     -0.027077
      7.62152      1.88504     11.84989         0.025599      0.004409      0.005808
     10.28097      1.65019     11.68140        -0.013168     -0.009557     -0.014716
     10.55337      3.50524     14.41924         0.014005     -0.013266      0.005617
      6.03456      0.50152     14.17276         0.011339     -0.016035     -0.006202
      8.78985      4.88293     11.84374         0.002247      0.006032     -0.016361
      6.17015      4.22299     11.38721        -0.007917      0.007202      0.008628
      9.08944      1.18116     13.94743         0.009727     -0.003505      0.000362
      7.16659      9.10613      4.23000        -0.008281     -0.001312     -0.003902
      7.25357      7.26221      2.08060         0.012402      0.033268      0.000252
      9.91102      7.04733      1.90430        -0.004182      0.004002     -0.018979
     10.18123      8.89128      4.64175         0.020440     -0.027497      0.003804
      5.67550      5.89078      4.39836        -0.005028     -0.018239     -0.013480
      8.41913     10.26376      2.07037        -0.000436      0.032654     -0.009340
      5.80076      9.60319      1.61197        -0.008466      0.008879      0.001319
      8.72919      6.55033      4.17234        -0.002925     -0.007558      0.003933
      7.35004      9.10639      9.11852        -0.004396     -0.004200     -0.016723
      7.43587      7.26104      6.96940         0.002052      0.045774     -0.000378
     10.09275      7.04708      6.79231         0.001661      0.009681     -0.006987
     10.36499      8.89158      9.52928         0.009193     -0.033350     -0.001138
      5.85808      5.89003      9.28448        -0.001574     -0.027752     -0.008588
      8.60397     10.26202      6.95839        -0.007800      0.032212     -0.003530
      5.98501      9.60287      6.49857        -0.003677      0.007715      0.000861
      8.91200      6.55034      9.06088        -0.007099     -0.007872      0.002202
      7.53168      9.10660     14.00672         0.002800     -0.009422     -0.012314
      7.62025      7.26239     11.85626         0.017691      0.030935      0.003374
     10.27775      7.04758     11.67894        -0.006939      0.002626     -0.006943
     10.54707      8.89273     14.41798         0.002065     -0.046599     -0.000439
      6.04293      5.89194     14.17250        -0.006933     -0.032502     -0.002514
      8.78679     10.26325     11.84721        -0.004762      0.018861     -0.013703
      6.16812      9.60310     11.38650        -0.002778      0.007197      0.005221
      9.09634      6.55048     13.94747        -0.005713     -0.008245      0.002425
      7.16956     14.50362      4.23294        -0.012010      0.007747     -0.016312
      7.25754     12.64996      2.08440        -0.004668      0.013369     -0.004773
      9.91245     12.42630      1.90392        -0.013746     -0.008625     -0.043307
     10.18256     14.26880      4.63600         0.025595     -0.002298      0.005860
      5.67859     11.27101      4.39515         0.003998     -0.011825     -0.015087
      8.41183     15.65324      2.06974         0.003121      0.019616     -0.004377
      5.79462     14.97409      1.61055        -0.004708      0.006533      0.002492
      8.73133     11.93086      4.17298        -0.005849     -0.006169      0.013341
      7.35122     14.50247      9.12133        -0.002788      0.003304     -0.027188
      7.44202     12.64889      6.97078         0.015567      0.010505      0.005854
     10.09782     12.42417      6.79109        -0.015772     -0.007902     -0.024688
     10.36474     14.26933      9.52502         0.016082     -0.014118      0.006581
      5.86243     11.27117      9.28305        -0.002662     -0.005245     -0.012542
      8.59580     15.65243      6.95876         0.010720      0.013827     -0.006958
      5.97838     14.97336      6.49878         0.010033      0.002123      0.006008
      8.91518     11.93064      9.06108        -0.001595     -0.005248     -0.003590
      7.53541     14.50425     14.00773        -0.003711      0.002825      0.007745
      7.62702     12.65030     11.85766        -0.007086      0.012922     -0.005592
     10.28155     12.42366     11.67905        -0.007953     -0.005895     -0.012349
     10.54945     14.27126     14.41029         0.009651     -0.044722      0.007443
      6.04532     11.27103     14.17141        -0.006786      0.006276     -0.012556
      8.77981     15.65269     11.84644         0.008207      0.029604     -0.003395
      6.16280     14.97557     11.38610        -0.003949      0.004528      0.010051
      9.09731     11.93194     13.94797         0.006787     -0.002503      0.018423
     11.49023      4.35891      5.13681         0.008767      0.014248      0.009894
      2.88273      1.03060      2.34161         0.004197     -0.012533      0.011923
     11.67211      4.35833     10.02490         0.026567      0.017916     -0.000126
      3.06688      1.02992      7.22899        -0.004668     -0.010027      0.008310
     11.85738      4.35966     14.91239         0.004989      0.017650      0.007290
      3.25076      1.03073     12.11693        -0.005211     -0.008520      0.018241
     11.48884      9.74021      5.13629        -0.004238     -0.014314      0.008141
      2.88836      6.41344      2.34108        -0.000514      0.001273      0.012628
     11.67203      9.74022     10.02428         0.000827     -0.000830      0.015426
      3.07068      6.41343      7.22978        -0.001481     -0.002668      0.010337
     11.85423      9.74028     14.91290        -0.000359      0.002924      0.010666
      3.25537      6.41350     12.11625        -0.000562      0.012422      0.003022
     11.48413     15.12317      5.13739        -0.007036      0.013606      0.017236
      2.88861     11.79559      2.34169         0.027696     -0.018368     -0.001303
     11.66638     15.12339     10.02509         0.002131      0.017533      0.008632
      3.07375     11.79428      7.22927         0.004484     -0.018291      0.006866
     11.85057     15.12400     14.91246        -0.007893      0.015707      0.008631
      3.25686     11.79510     12.11670         0.012126     -0.017845      0.007464
      5.81792      4.35890      4.90231         0.007519      0.013289      0.011839
      8.55511      1.03061      2.57610        -0.000055     -0.013777      0.013108
      5.99976      4.35835      9.79041         0.026946      0.017016     -0.001569
      8.73934      1.02999      7.46346        -0.009822     -0.012297      0.011186
      6.18505      4.35963     14.67790         0.004797      0.018241      0.005795
      8.92309      1.03079     12.35141        -0.004995     -0.009262      0.020195
      5.81649      9.74012      4.90182        -0.004277     -0.010060      0.004879
      8.56072      6.41342      2.57554        -0.001348      0.003072      0.014797
      5.99969      9.74019      9.78979         0.000769     -0.000030      0.014047
      8.74302      6.41349      7.46430        -0.000055     -0.004628      0.008813
      6.18189      9.74026     14.67840        -0.000382      0.002789      0.010664
      8.92773      6.41351     12.35079        -0.003714      0.013649      0.004294
      5.81179     15.12315      4.90294        -0.007443      0.013130      0.013316
      8.56103     11.79558      2.57631         0.024742     -0.019454     -0.006207
      5.99409     15.12342      9.79059         0.000719      0.015392      0.008457
      8.74610     11.79434      7.46379         0.004589     -0.018733      0.005968
      6.17821     15.12405     14.67800        -0.005373      0.012556      0.009691
      8.92921     11.79518     12.35121         0.012144     -0.019834      0.007873
 -----------------------------------------------------------------------------------
    total drift:                               -0.002036     -0.003734     -4.288105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.14759202 eV

  energy  without entropy=    -2068.14759202  energy(sigma->0) =    -2068.14759202

 d Force = 0.2643210E-02[ 0.120E-02, 0.408E-02]  d Energy = 0.1700253E-02 0.943E-03
 d Force =-0.5116316E+01[-0.512E+01,-0.511E+01]  d Ewald  =-0.1321557E+02 0.810E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8703: real time      2.8716


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0885
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23617.80 KBytes
  max/ min on nodes  :       5904.67       5904.30

    ORTHCH:  cpu time      0.9800: real time      0.9810
     LOOP+:  cpu time     91.9426: real time     92.1124


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1097: real time      1.1101
    SETDIJ:  cpu time      1.7556: real time      1.7566
     EDDAV:  cpu time     14.2854: real time     14.2953
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3870: real time      0.3870
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.5401: real time     17.5514

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1528780E-02  (-0.1269822E+00)
 number of electron    1296.0000037 magnetization     144.0000015
 augmentation part      230.4006003 magnetization     100.9411557

 Broyden mixing:
  rms(total) = 0.46252E-01    rms(broyden)= 0.46145E-01
  rms(prec ) = 0.47149E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.90193605
  Ewald energy   TEWEN  =    -60034.37604254
  -Hartree energ DENC   =    -29150.53215627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.48869970
  PAW double counting   =    190102.09361121  -190976.89100090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.13308908
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14600726 eV

  energy without entropy =    -2068.14600726  energy(sigma->0) =    -2068.14600726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1262: real time      1.1399
    SETDIJ:  cpu time      1.7664: real time      1.7670
    EDDIAG:  cpu time      2.5096: real time      2.5116
  RMM-DIIS:  cpu time      8.4875: real time      8.4951
    ORTHCH:  cpu time      0.8002: real time      0.8009
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3649: real time      0.3649
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0573: real time     15.0818

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) :-0.3443391E-02  (-0.2801508E-02)
 number of electron    1296.0000037 magnetization     144.0000015
 augmentation part      230.4096174 magnetization     100.9423091

 Broyden mixing:
  rms(total) = 0.34270E-01    rms(broyden)= 0.34245E-01
  rms(prec ) = 0.34915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  0.5939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.90193605
  Ewald energy   TEWEN  =    -60034.37604254
  -Hartree energ DENC   =    -29149.98610641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.43963236
  PAW double counting   =    190185.98726929  -191060.79646214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.62171183
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14945065 eV

  energy without entropy =    -2068.14945065  energy(sigma->0) =    -2068.14945065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1383
    SETDIJ:  cpu time      1.7658: real time      1.7663
    EDDIAG:  cpu time      2.5033: real time      2.5047
  RMM-DIIS:  cpu time      8.4837: real time      8.4909
    ORTHCH:  cpu time      0.7749: real time      0.7823
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3662: real time      0.3666
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0195: real time     15.0515

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.9474956E-03  (-0.5535480E-03)
 number of electron    1296.0000037 magnetization     144.0000015
 augmentation part      230.4056683 magnetization     100.9428102

 Broyden mixing:
  rms(total) = 0.23794E-01    rms(broyden)= 0.23766E-01
  rms(prec ) = 0.24412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5365
  0.6729  0.4001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.90193605
  Ewald energy   TEWEN  =    -60034.37604254
  -Hartree energ DENC   =    -29149.86626435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41276380
  PAW double counting   =    190209.88982203  -191084.72903223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.68561548
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15039815 eV

  energy without entropy =    -2068.15039815  energy(sigma->0) =    -2068.15039815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1264: real time      1.1388
    SETDIJ:  cpu time      1.7646: real time      1.7651
    EDDIAG:  cpu time      2.4632: real time      2.4647
  RMM-DIIS:  cpu time      8.4543: real time      8.4609
    ORTHCH:  cpu time      0.7645: real time      0.7652
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.3608: real time      0.3608
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.9360: real time     14.9577

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.1310596E-04  (-0.1104560E-03)
 number of electron    1296.0000037 magnetization     144.0000015
 augmentation part      230.4098918 magnetization     100.9423333

 Broyden mixing:
  rms(total) = 0.16808E-01    rms(broyden)= 0.16773E-01
  rms(prec ) = 0.17220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  1.0962  0.6946  0.3168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.90193605
  Ewald energy   TEWEN  =    -60034.37604254
  -Hartree energ DENC   =    -29149.77936661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41600233
  PAW double counting   =    190223.22469566  -191098.06649180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.77317891
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15041126 eV

  energy without entropy =    -2068.15041126  energy(sigma->0) =    -2068.15041126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1211: real time      1.1373
    SETDIJ:  cpu time      1.7518: real time      1.7523
    EDDIAG:  cpu time      2.4912: real time      2.4939
  RMM-DIIS:  cpu time      7.6013: real time      7.6076
    ORTHCH:  cpu time      0.8243: real time      0.8250
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.7903: real time     13.8166

 eigenvalue-minimisations  :  2999
 total energy-change (2. order) : 0.3796587E-04  (-0.3753111E-04)
 number of electron    1296.0000037 magnetization     144.0000015
 augmentation part      230.4098918 magnetization     100.9423333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.90193605
  Ewald energy   TEWEN  =    -60034.37604254
  -Hartree energ DENC   =    -29149.73669554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41076538
  PAW double counting   =    190236.59289532  -191111.45679855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.78846798
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15037329 eV

  energy without entropy =    -2068.15037329  energy(sigma->0) =    -2068.15037329


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7181       2 -54.7188       3 -54.7188       4 -54.7202       5 -54.7172
       6 -54.7197       7 -54.7170       8 -54.7168       9 -54.7176      10 -54.7172
      11 -54.7170      12 -54.7176      13 -54.7200      14 -54.7171      15 -54.7196
      16 -54.7184      17 -54.7187      18 -54.7188      19 -54.7182      20 -54.7187
      21 -54.7187      22 -54.7202      23 -54.7172      24 -54.7196      25 -54.7171
      26 -54.7168      27 -54.7176      28 -54.7171      29 -54.7171      30 -54.7175
      31 -54.7201      32 -54.7171      33 -54.7196      34 -54.7183      35 -54.7187
      36 -54.7187      37 -76.9922      38 -76.9746      39 -76.9982      40 -76.9676
      41 -77.2602      42 -77.2569      43 -76.9019      44 -76.8970      45 -76.9874
      46 -76.9724      47 -77.0003      48 -76.9672      49 -77.2604      50 -77.2569
      51 -76.9018      52 -76.9007      53 -76.9877      54 -76.9739      55 -76.9979
      56 -76.9687      57 -77.2629      58 -77.2579      59 -76.9051      60 -76.8956
      61 -76.9908      62 -76.9692      63 -76.9923      64 -76.9684      65 -77.2498
      66 -77.2491      67 -76.8996      68 -76.8966      69 -76.9927      70 -76.9710
      71 -76.9913      72 -76.9690      73 -77.2491      74 -77.2490      75 -76.8992
      76 -76.8989      77 -76.9908      78 -76.9684      79 -76.9904      80 -76.9711
      81 -77.2491      82 -77.2497      83 -76.8966      84 -76.9000      85 -76.9979
      86 -76.9667      87 -76.9869      88 -76.9738      89 -77.2574      90 -77.2603
      91 -76.9006      92 -76.9051      93 -76.9981      94 -76.9684      95 -76.9878
      96 -76.9746      97 -77.2571      98 -77.2629      99 -76.8956     100 -76.9012
     101 -77.0005     102 -76.9674     103 -76.9919     104 -76.9718     105 -77.2561
     106 -77.2601     107 -76.8965     108 -76.9026     109 -76.9921     110 -76.9745
     111 -76.9982     112 -76.9675     113 -77.2603     114 -77.2569     115 -76.9020
     116 -76.8970     117 -76.9873     118 -76.9721     119 -77.0003     120 -76.9671
     121 -77.2605     122 -77.2566     123 -76.9019     124 -76.9009     125 -76.9874
     126 -76.9736     127 -76.9979     128 -76.9686     129 -77.2631     130 -77.2579
     131 -76.9053     132 -76.8960     133 -76.9908     134 -76.9689     135 -76.9925
     136 -76.9684     137 -77.2499     138 -77.2490     139 -76.8999     140 -76.8967
     141 -76.9928     142 -76.9709     143 -76.9912     144 -76.9687     145 -77.2493
     146 -77.2488     147 -76.8993     148 -76.8992     149 -76.9907     150 -76.9680
     151 -76.9904     152 -76.9708     153 -77.2492     154 -77.2494     155 -76.8968
     156 -76.9003     157 -76.9980     158 -76.9669     159 -76.9871     160 -76.9738
     161 -77.2573     162 -77.2603     163 -76.9007     164 -76.9049     165 -76.9981
     166 -76.9684     167 -76.9876     168 -76.9747     169 -77.2571     170 -77.2630
     171 -76.8958     172 -76.9014     173 -77.0004     174 -76.9673     175 -76.9923
     176 -76.9717     177 -77.2562     178 -77.2599     179 -76.8966     180 -76.9029
     181 -89.9326     182 -89.9409     183 -89.9339     184 -89.9383     185 -89.9385
     186 -89.9433     187 -89.9374     188 -89.9384     189 -89.9376     190 -89.9341
     191 -89.9343     192 -89.9369     193 -89.9429     194 -89.9339     195 -89.9409
     196 -89.9384     197 -89.9381     198 -89.9320     199 -89.9324     200 -89.9411
     201 -89.9338     202 -89.9381     203 -89.9383     204 -89.9431     205 -89.9373
     206 -89.9383     207 -89.9375     208 -89.9339     209 -89.9342     210 -89.9367
     211 -89.9433     212 -89.9339     213 -89.9407     214 -89.9386     215 -89.9381
     216 -89.9319



 E-fermi :   1.2112     XC(G=0): -10.3006     alpha+bet : -9.3181

 Fermi energy:         1.2111806440

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7123      1.00000
      2     -19.5598      1.00000
      3     -19.5573      1.00000
      4     -19.5415      1.00000
      5     -19.5409      1.00000
      6     -19.4661      1.00000
      7     -19.4661      1.00000
      8     -19.4169      1.00000
      9     -19.4137      1.00000
     10     -19.4133      1.00000
     11     -19.4113      1.00000
     12     -19.4111      1.00000
     13     -19.4109      1.00000
     14     -19.3921      1.00000
     15     -19.3921      1.00000
     16     -19.3890      1.00000
     17     -19.3889      1.00000
     18     -19.3481      1.00000
     19     -19.3480      1.00000
     20     -19.3256      1.00000
     21     -19.3255      1.00000
     22     -19.3215      1.00000
     23     -19.3212      1.00000
     24     -19.2865      1.00000
     25     -19.2864      1.00000
     26     -19.2839      1.00000
     27     -19.2836      1.00000
     28     -19.2671      1.00000
     29     -19.2659      1.00000
     30     -19.2628      1.00000
     31     -19.2614      1.00000
     32     -19.2485      1.00000
     33     -19.2457      1.00000
     34     -19.2446      1.00000
     35     -19.2428      1.00000
     36     -19.1983      1.00000
     37     -18.3717      1.00000
     38     -18.3691      1.00000
     39     -18.3683      1.00000
     40     -18.3672      1.00000
     41     -18.3670      1.00000
     42     -18.3666      1.00000
     43     -18.3045      1.00000
     44     -18.2987      1.00000
     45     -18.2987      1.00000
     46     -18.2957      1.00000
     47     -18.2955      1.00000
     48     -18.2937      1.00000
     49     -18.2936      1.00000
     50     -18.2898      1.00000
     51     -18.2897      1.00000
     52     -18.2712      1.00000
     53     -18.2712      1.00000
     54     -18.2695      1.00000
     55     -18.2694      1.00000
     56     -18.2568      1.00000
     57     -18.2564      1.00000
     58     -18.2319      1.00000
     59     -18.2316      1.00000
     60     -18.2207      1.00000
     61     -18.2200      1.00000
     62     -18.2199      1.00000
     63     -18.2198      1.00000
     64     -18.1789      1.00000
     65     -18.1788      1.00000
     66     -18.1589      1.00000
     67     -18.1589      1.00000
     68     -18.1223      1.00000
     69     -18.1218      1.00000
     70     -18.0925      1.00000
     71     -18.0919      1.00000
     72     -18.0888      1.00000
     73     -18.0887      1.00000
     74     -18.0660      1.00000
     75     -18.0659      1.00000
     76     -18.0645      1.00000
     77     -18.0645      1.00000
     78     -18.0517      1.00000
     79     -18.0359      1.00000
     80     -18.0275      1.00000
     81     -18.0272      1.00000
     82     -18.0211      1.00000
     83     -18.0210      1.00000
     84     -18.0178      1.00000
     85     -18.0166      1.00000
     86     -18.0114      1.00000
     87     -18.0106      1.00000
     88     -18.0091      1.00000
     89     -18.0087      1.00000
     90     -18.0017      1.00000
     91     -18.0017      1.00000
     92     -18.0000      1.00000
     93     -17.9999      1.00000
     94     -17.9971      1.00000
     95     -17.9970      1.00000
     96     -17.9925      1.00000
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    896      12.2773      0.00000
 Fermi energy:         1.2111806440

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4757      1.00000
      2     -19.3195      1.00000
      3     -19.3162      1.00000
      4     -19.3027      1.00000
      5     -19.3021      1.00000
      6     -19.2234      1.00000
      7     -19.2234      1.00000
      8     -19.1739      1.00000
      9     -19.1707      1.00000
     10     -19.1705      1.00000
     11     -19.1703      1.00000
     12     -19.1693      1.00000
     13     -19.1675      1.00000
     14     -19.1433      1.00000
     15     -19.1432      1.00000
     16     -19.1392      1.00000
     17     -19.1391      1.00000
     18     -19.1060      1.00000
     19     -19.1059      1.00000
     20     -19.0793      1.00000
     21     -19.0791      1.00000
     22     -19.0741      1.00000
     23     -19.0738      1.00000
     24     -19.0378      1.00000
     25     -19.0376      1.00000
     26     -19.0342      1.00000
     27     -19.0339      1.00000
     28     -19.0176      1.00000
     29     -19.0162      1.00000
     30     -19.0030      1.00000
     31     -18.9981      1.00000
     32     -18.9927      1.00000
     33     -18.9899      1.00000
     34     -18.9876      1.00000
     35     -18.9859      1.00000
     36     -18.9431      1.00000
     37     -18.1961      1.00000
     38     -18.1939      1.00000
     39     -18.1642      1.00000
     40     -18.1629      1.00000
     41     -18.1626      1.00000
     42     -18.1622      1.00000
     43     -18.0813      1.00000
     44     -18.0813      1.00000
     45     -18.0771      1.00000
     46     -18.0770      1.00000
     47     -18.0770      1.00000
     48     -18.0705      1.00000
     49     -18.0705      1.00000
     50     -18.0678      1.00000
     51     -18.0676      1.00000
     52     -18.0542      1.00000
     53     -18.0541      1.00000
     54     -18.0525      1.00000
     55     -18.0524      1.00000
     56     -18.0085      1.00000
     57     -18.0081      1.00000
     58     -17.9841      1.00000
     59     -17.9835      1.00000
     60     -17.9832      1.00000
     61     -17.9825      1.00000
     62     -17.9713      1.00000
     63     -17.9711      1.00000
     64     -17.9333      1.00000
     65     -17.9333      1.00000
     66     -17.9128      1.00000
     67     -17.9126      1.00000
     68     -17.8837      1.00000
     69     -17.8813      1.00000
     70     -17.8757      1.00000
     71     -17.8751      1.00000
     72     -17.8518      1.00000
     73     -17.8221      1.00000
     74     -17.8220      1.00000
     75     -17.7668      1.00000
     76     -17.7667      1.00000
     77     -17.7649      1.00000
     78     -17.7649      1.00000
     79     -17.7555      1.00000
     80     -17.7497      1.00000
     81     -17.7492      1.00000
     82     -17.7458      1.00000
     83     -17.7442      1.00000
     84     -17.7418      1.00000
     85     -17.7417      1.00000
     86     -17.7274      1.00000
     87     -17.7274      1.00000
     88     -17.7239      1.00000
     89     -17.7232      1.00000
     90     -17.7212      1.00000
     91     -17.7204      1.00000
     92     -17.7028      1.00000
     93     -17.7027      1.00000
     94     -17.6986      1.00000
     95     -17.6985      1.00000
     96     -17.6798      1.00000
     97     -17.6798      1.00000
     98     -17.6755      1.00000
     99     -17.6754      1.00000
    100     -17.6684      1.00000
    101     -17.6680      1.00000
    102     -17.6645      1.00000
    103     -17.6638      1.00000
    104     -17.6636      1.00000
    105     -17.6630      1.00000
    106     -17.6570      1.00000
    107     -17.6560      1.00000
    108     -17.6491      1.00000
    109     -17.6456      1.00000
    110     -17.6454      1.00000
    111     -17.6423      1.00000
    112     -17.6422      1.00000
    113     -17.6304      1.00000
    114     -17.6302      1.00000
    115     -17.6299      1.00000
    116     -17.6298      1.00000
    117     -17.6174      1.00000
    118     -17.6144      1.00000
    119     -17.6060      1.00000
    120     -17.6058      1.00000
    121     -17.6022      1.00000
    122     -17.6014      1.00000
    123     -17.6014      1.00000
    124     -17.6009      1.00000
    125     -17.5999      1.00000
    126     -17.5997      1.00000
    127     -17.5970      1.00000
    128     -17.5952      1.00000
    129     -17.5951      1.00000
    130     -17.5940      1.00000
    131     -17.5920      1.00000
    132     -17.5904      1.00000
    133     -17.5874      1.00000
    134     -17.5816      1.00000
    135     -17.5815      1.00000
    136     -17.5604      1.00000
    137     -17.5603      1.00000
    138     -17.5587      1.00000
    139     -17.5586      1.00000
    140     -17.5525      1.00000
    141     -17.5524      1.00000
    142     -17.5371      1.00000
    143     -17.5362      1.00000
    144     -17.5005      1.00000
    145      -6.3497      1.00000
    146      -6.3491      1.00000
    147      -6.3075      1.00000
    148      -6.2467      1.00000
    149      -6.2463      1.00000
    150      -6.2179      1.00000
    151      -6.2179      1.00000
    152      -6.1952      1.00000
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    154      -6.1582      1.00000
    155      -6.1569      1.00000
    156      -6.1564      1.00000
    157      -6.1536      1.00000
    158      -6.1530      1.00000
    159      -6.1269      1.00000
    160      -6.1269      1.00000
    161      -6.1104      1.00000
    162      -6.1062      1.00000
    163      -6.0984      1.00000
    164      -6.0973      1.00000
    165      -6.0931      1.00000
    166      -6.0923      1.00000
    167      -6.0510      1.00000
    168      -6.0509      1.00000
    169      -6.0485      1.00000
    170      -6.0484      1.00000
    171      -6.0320      1.00000
    172      -6.0244      1.00000
    173      -6.0220      1.00000
    174      -6.0220      1.00000
    175      -6.0173      1.00000
    176      -6.0172      1.00000
    177      -5.9638      1.00000
    178      -5.9637      1.00000
    179      -5.9580      1.00000
    180      -5.9579      1.00000
    181      -4.8900      1.00000
    182      -4.8260      1.00000
    183      -4.8222      1.00000
    184      -4.7330      1.00000
    185      -4.7329      1.00000
    186      -4.7094      1.00000
    187      -4.7087      1.00000
    188      -4.7074      1.00000
    189      -4.7065      1.00000
    190      -4.7064      1.00000
    191      -4.7063      1.00000
    192      -4.7053      1.00000
    193      -4.7053      1.00000
    194      -4.6908      1.00000
    195      -4.6907      1.00000
    196      -4.6864      1.00000
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    198      -4.6422      1.00000
    199      -4.6416      1.00000
    200      -4.6158      1.00000
    201      -4.6148      1.00000
    202      -4.6148      1.00000
    203      -4.6129      1.00000
    204      -4.5668      1.00000
    205      -4.5659      1.00000
    206      -4.5656      1.00000
    207      -4.5647      1.00000
    208      -4.5613      1.00000
    209      -4.5612      1.00000
    210      -4.5611      1.00000
    211      -4.5610      1.00000
    212      -4.5472      1.00000
    213      -4.5383      1.00000
    214      -4.5382      1.00000
    215      -4.4890      1.00000
    216      -4.4882      1.00000
    217      -4.4252      1.00000
    218      -4.4251      1.00000
    219      -4.4234      1.00000
    220      -4.4224      1.00000
    221      -4.4196      1.00000
    222      -4.4194      1.00000
    223      -4.4039      1.00000
    224      -4.4036      1.00000
    225      -4.4029      1.00000
    226      -4.4025      1.00000
    227      -4.3110      1.00000
    228      -4.3109      1.00000
    229      -4.3108      1.00000
    230      -4.3097      1.00000
    231      -4.3096      1.00000
    232      -4.3095      1.00000
    233      -4.3088      1.00000
    234      -4.3085      1.00000
    235      -4.3063      1.00000
    236      -4.3062      1.00000
    237      -4.3050      1.00000
    238      -4.3049      1.00000
    239      -4.3026      1.00000
    240      -4.3025      1.00000
    241      -4.2961      1.00000
    242      -4.2959      1.00000
    243      -4.2720      1.00000
    244      -4.2714      1.00000
    245      -4.2423      1.00000
    246      -4.2409      1.00000
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    248      -4.2298      1.00000
    249      -4.1433      1.00000
    250      -4.1432      1.00000
    251      -4.1081      1.00000
    252      -4.0915      1.00000
    253      -4.0718      1.00000
    254      -4.0667      1.00000
    255      -4.0666      1.00000
    256      -4.0627      1.00000
    257      -4.0625      1.00000
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    259      -4.0612      1.00000
    260      -4.0539      1.00000
    261      -4.0537      1.00000
    262      -4.0519      1.00000
    263      -4.0508      1.00000
    264      -4.0336      1.00000
    265      -4.0334      1.00000
    266      -4.0191      1.00000
    267      -4.0152      1.00000
    268      -3.9887      1.00000
    269      -3.9887      1.00000
    270      -3.9876      1.00000
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    274      -3.9850      1.00000
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    278      -3.9023      1.00000
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    738       3.7874      0.00000
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    896      12.6207      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.685  -0.065  -0.101  -0.048  -0.149 -11.076  -0.062  -0.097
 -0.065 -10.960   0.034  -0.123  -0.025  -0.062 -11.342   0.033
 -0.101   0.034 -10.502   0.041   0.140  -0.097   0.033 -10.898
 -0.048  -0.123   0.041 -10.711   0.050  -0.047  -0.120   0.040
 -0.149  -0.025   0.140   0.050 -10.652  -0.145  -0.025   0.135
-11.076  -0.062  -0.097  -0.047  -0.145 -11.428  -0.060  -0.094
 -0.062 -11.342   0.033  -0.120  -0.025  -0.060 -11.686   0.032
 -0.097   0.033 -10.898   0.040   0.135  -0.094   0.032 -11.257
 -0.047  -0.120   0.040 -11.100   0.048  -0.046  -0.116   0.039
 -0.145  -0.025   0.135   0.048 -11.044  -0.140  -0.024   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.022   0.007
  0.008   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.006   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.697   0.029   0.223   0.105   0.095  -8.194   0.028   0.215
  0.029  -7.548  -0.030   0.005   0.025   0.028  -8.049  -0.030
  0.223  -0.030  -7.888  -0.008  -0.235   0.215  -0.030  -8.379
  0.105   0.005  -0.008  -7.592  -0.124   0.102   0.005  -0.008
  0.095   0.025  -0.235  -0.124  -7.706   0.092   0.024  -0.227
 -8.194   0.028   0.215   0.102   0.092  -8.648   0.027   0.208
  0.028  -8.049  -0.030   0.005   0.024   0.027  -8.508  -0.029
  0.215  -0.030  -8.379  -0.008  -0.227   0.208  -0.029  -8.828
  0.102   0.005  -0.008  -8.092  -0.120   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.120  -8.202   0.089   0.024  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.112  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.025  -0.005
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.008
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.044  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.966  -0.272   2.059  -1.578   1.812  -9.316   0.327  -1.309   1.889  -1.199  -0.692   0.114  -0.704  -0.185  -0.979   0.107
 -0.272  10.842   0.361   0.028  -1.922   0.325  -8.537  -0.415   0.045   2.003   0.184  -0.036   0.786  -0.291  -0.034  -0.116
  2.059   0.361   9.164  -2.105  -2.459  -1.307  -0.416  -8.227   1.792   1.629   0.091  -0.065   0.005  -1.299  -0.124   0.012
 -1.578   0.028  -2.105  10.104   0.555   1.890   0.043   1.789  -8.008  -0.837  -0.504   0.047   0.032   0.517   0.744  -0.006
  1.812  -1.922  -2.459   0.555   9.941  -1.200   2.000   1.634  -0.834  -8.403   0.707  -0.077  -1.042   0.225   0.256   0.165
 -9.316   0.325  -1.307   1.890  -1.200   8.931  -0.390   0.640  -2.202   0.685   0.740  -0.141   0.719   0.169   1.081  -0.106
  0.327  -8.537  -0.416   0.043   2.000  -0.390   7.552   0.480  -0.123  -2.099  -0.190   0.042  -0.821   0.312   0.047   0.129
 -1.309  -0.415  -8.227   1.789   1.634   0.640   0.480   8.476  -1.563  -0.881  -0.104   0.062   0.025   1.422   0.032  -0.013
  1.889   0.045   1.792  -8.008  -0.834  -2.202  -0.123  -1.563   7.206   1.126   0.548  -0.075  -0.019  -0.548  -0.805   0.003
 -1.199   2.003   1.629  -0.837  -8.403   0.685  -2.099  -0.881   1.126   8.105  -0.808   0.113   1.107  -0.197  -0.346  -0.184
 -0.692   0.184   0.091  -0.504   0.707   0.740  -0.190  -0.104   0.548  -0.808   3.302  -0.617   0.080   0.039  -0.070  -0.017
  0.114  -0.036  -0.065   0.047  -0.077  -0.141   0.042   0.062  -0.075   0.113  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.704   0.786   0.005   0.032  -1.042   0.719  -0.821   0.025  -0.019   1.107   0.080  -0.018   0.625  -0.023   0.074  -0.103
 -0.185  -0.291  -1.299   0.517   0.225   0.169   0.312   1.422  -0.548  -0.197   0.039  -0.004  -0.023   0.512   0.066   0.004
 -0.979  -0.034  -0.124   0.744   0.256   1.081   0.047   0.032  -0.805  -0.346  -0.070   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.116   0.012  -0.006   0.165  -0.106   0.129  -0.013   0.003  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.209  -0.056  -0.017  -0.008  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.047  -0.190   0.001   0.023   0.137   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.680  -0.017   2.718  -0.248   2.491  -5.093   0.041  -2.094   0.284  -1.981   0.011  -0.038  -0.318  -0.185  -0.194   0.035
 -0.017   9.228   0.082   0.175  -0.875   0.038  -6.251  -0.087  -0.124   0.754  -0.003   0.004   0.277  -0.106  -0.059  -0.015
  2.718   0.082   5.185  -1.983  -3.036  -2.100  -0.094  -3.174   1.636   2.332  -0.077  -0.025   0.026  -0.337  -0.217   0.006
 -0.248   0.175  -1.983   8.205  -0.108   0.289  -0.126   1.629  -5.447  -0.007  -0.085  -0.040   0.013   0.276   0.207  -0.007
  2.491  -0.875  -3.036  -0.108   6.960  -1.987   0.749   2.335  -0.001  -4.513   0.055   0.067  -0.342   0.181  -0.039   0.023
 -5.093   0.038  -2.100   0.289  -1.987   3.244  -0.045   1.648  -0.246   1.569  -0.024   0.030   0.227   0.139   0.118  -0.025
  0.041  -6.251  -0.094  -0.126   0.749  -0.045   4.131   0.077   0.088  -0.610   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.094  -0.087  -3.174   1.629   2.335   1.648   0.077   1.745  -1.308  -1.834   0.059   0.015  -0.026   0.219   0.185  -0.005
  0.284  -0.124   1.636  -5.447  -0.001  -0.246   0.088  -1.308   3.525   0.019   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.981   0.754   2.332  -0.007  -4.513   1.569  -0.610  -1.834   0.019   2.788  -0.013  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.003  -0.077  -0.085   0.055  -0.024   0.006   0.059   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.038   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.026   0.013  -0.342   0.227  -0.195  -0.026  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.337   0.276   0.181   0.139   0.073   0.219  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.194  -0.059  -0.217   0.207  -0.039   0.118   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.002  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.795   6.020   7.318
    2        0.503   0.794   6.018   7.316
    3        0.503   0.793   6.018   7.314
    4        0.503   0.794   6.018   7.316
    5        0.504   0.795   6.020   7.318
    6        0.503   0.794   6.019   7.316
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.313
    9        0.503   0.793   6.018   7.314
   10        0.503   0.793   6.018   7.313
   11        0.503   0.793   6.017   7.312
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.018   7.316
   14        0.504   0.795   6.020   7.318
   15        0.503   0.794   6.018   7.316
   16        0.503   0.794   6.020   7.317
   17        0.503   0.794   6.018   7.316
   18        0.503   0.793   6.018   7.314
   19        0.503   0.795   6.020   7.318
   20        0.503   0.794   6.018   7.316
   21        0.503   0.793   6.018   7.314
   22        0.503   0.794   6.018   7.316
   23        0.504   0.795   6.020   7.318
   24        0.503   0.794   6.019   7.316
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.313
   27        0.503   0.793   6.018   7.314
   28        0.503   0.793   6.018   7.313
   29        0.502   0.792   6.017   7.312
   30        0.503   0.793   6.018   7.315
   31        0.503   0.794   6.018   7.316
   32        0.504   0.795   6.020   7.318
   33        0.503   0.794   6.019   7.316
   34        0.503   0.795   6.020   7.318
   35        0.503   0.794   6.018   7.316
   36        0.503   0.793   6.018   7.314
   37        1.599   3.544   0.000   5.143
   38        1.600   3.541   0.000   5.141
   39        1.599   3.543   0.000   5.142
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.599   3.543   0.000   5.142
   54        1.600   3.541   0.000   5.141
   55        1.599   3.543   0.000   5.142
   56        1.600   3.542   0.000   5.141
   57        1.598   3.563   0.000   5.161
   58        1.598   3.563   0.000   5.160
   59        1.598   3.562   0.000   5.160
   60        1.598   3.562   0.000   5.159
   61        1.599   3.543   0.000   5.142
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.141
   65        1.598   3.563   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.542   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.543   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.142
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.563   0.000   5.160
   83        1.598   3.562   0.000   5.159
   84        1.598   3.562   0.000   5.160
   85        1.599   3.543   0.000   5.142
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.541   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.160
   91        1.598   3.562   0.000   5.160
   92        1.598   3.562   0.000   5.160
   93        1.599   3.543   0.000   5.142
   94        1.600   3.542   0.000   5.141
   95        1.599   3.543   0.000   5.142
   96        1.600   3.541   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.161
   99        1.598   3.562   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.160
  108        1.598   3.562   0.000   5.160
  109        1.599   3.544   0.000   5.143
  110        1.600   3.541   0.000   5.141
  111        1.599   3.543   0.000   5.142
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.541   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.599   3.543   0.000   5.142
  126        1.600   3.541   0.000   5.141
  127        1.599   3.543   0.000   5.142
  128        1.600   3.542   0.000   5.141
  129        1.598   3.563   0.000   5.161
  130        1.598   3.562   0.000   5.160
  131        1.598   3.562   0.000   5.160
  132        1.598   3.562   0.000   5.159
  133        1.599   3.543   0.000   5.142
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.141
  137        1.598   3.563   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.159
  141        1.599   3.543   0.000   5.142
  142        1.600   3.542   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.543   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.142
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.563   0.000   5.160
  155        1.598   3.562   0.000   5.159
  156        1.598   3.562   0.000   5.160
  157        1.599   3.543   0.000   5.142
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.541   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.160
  163        1.598   3.562   0.000   5.160
  164        1.598   3.562   0.000   5.160
  165        1.599   3.543   0.000   5.142
  166        1.600   3.542   0.000   5.141
  167        1.599   3.543   0.000   5.142
  168        1.600   3.541   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.161
  171        1.598   3.562   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.562   0.000   5.160
  181        0.659   1.021   0.000   1.681
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.681
  185        0.659   1.020   0.000   1.679
  186        0.659   1.020   0.000   1.679
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.022   0.000   1.681
  191        0.659   1.022   0.000   1.681
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.679
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.022   0.000   1.681
  198        0.659   1.022   0.000   1.681
  199        0.659   1.021   0.000   1.681
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.659   1.022   0.000   1.681
  203        0.659   1.020   0.000   1.679
  204        0.659   1.020   0.000   1.679
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.022   0.000   1.681
  209        0.659   1.022   0.000   1.681
  210        0.659   1.021   0.000   1.680
  211        0.659   1.020   0.000   1.679
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.022   0.000   1.681
  216        0.659   1.022   0.000   1.681
--------------------------------------------------
tot        272.041 576.853 216.6651065.560



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.214   3.304
    2        0.021   0.069   3.216   3.306
    3        0.021   0.069   3.216   3.306
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.214   3.304
    6        0.021   0.069   3.215   3.305
    7        0.021   0.069   3.216   3.305
    8        0.021   0.069   3.217   3.306
    9        0.021   0.069   3.216   3.305
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.217   3.306
   12        0.021   0.069   3.216   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.214   3.304
   15        0.021   0.069   3.215   3.305
   16        0.021   0.069   3.214   3.304
   17        0.021   0.069   3.216   3.306
   18        0.021   0.069   3.216   3.306
   19        0.021   0.069   3.214   3.304
   20        0.021   0.069   3.216   3.305
   21        0.021   0.069   3.216   3.306
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.214   3.304
   24        0.021   0.069   3.215   3.305
   25        0.021   0.069   3.216   3.305
   26        0.021   0.069   3.217   3.306
   27        0.021   0.069   3.216   3.305
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.217   3.307
   30        0.021   0.069   3.216   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.214   3.304
   33        0.021   0.069   3.215   3.305
   34        0.021   0.069   3.214   3.304
   35        0.021   0.069   3.216   3.306
   36        0.021   0.069   3.216   3.306
   37        0.006   0.138   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.136   0.000   0.142
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.054
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.118   0.000   0.124
   49        0.009   0.046   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.118   0.000   0.124
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.054
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.143
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.143
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.118   0.000   0.124
   89        0.009   0.045   0.000   0.054
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.142
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.054
   98        0.009   0.045   0.000   0.054
   99        0.012   0.131   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.142
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.054
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.118   0.000   0.124
  121        0.009   0.046   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.118   0.000   0.124
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.054
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.143
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.143
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.125
  159        0.006   0.138   0.000   0.144
  160        0.006   0.118   0.000   0.124
  161        0.009   0.045   0.000   0.054
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.142
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.054
  170        0.009   0.045   0.000   0.054
  171        0.012   0.131   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.296  18.865 115.756 136.917

    CHARGE:  cpu time      0.1303: real time      0.1303
    FORLOC:  cpu time      0.0229: real time      0.0234
    FORNL :  cpu time      1.0186: real time      1.0190
    STRESS:  cpu time      7.3706: real time      7.3756
    FORCOR:  cpu time      1.1701: real time      1.1707
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.90194  3259.90194  3259.90194
  Ewald  -23384.71742-17314.83737-19335.72127    -0.45268     0.20847  1375.11640
  Hartree  8103.57882 10872.71974 10173.55246    -0.27615     0.06419   655.09716
  E(xc)   -6626.85242 -6634.50556 -6631.45764     0.00006     0.00041     2.58051
  Local   -3733.72867-12446.78407 -9773.66059     0.72346    -0.26072 -2068.46725
  n-local -2854.31376 -2777.19314 -2807.82788    -0.00738     0.00146     1.75970
  augment  2455.02552  2406.55580  2426.32000    -0.00039    -0.00342    -4.61039
  Kinetic 22782.46746 22635.10266 22689.57628     0.00824    -0.01351    37.08174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.36147     0.96000     0.68330    -0.00485    -0.00312    -1.44214
  in kB       0.81310     0.57333     0.40808    -0.00290    -0.00187    -0.86128
  external pressure =        0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.72
      direct lattice vectors                 reciprocal lattice vectors
    11.344290898  0.000018867  0.466363267     0.088285429 -0.000000083 -0.003292684
     0.000019160 16.153394844  0.000106371    -0.000000086  0.061906491 -0.000000410
     0.546841488  0.000097923 14.662244001    -0.002808102 -0.000000446  0.068307115

  length of vectors
    11.353872937 16.153394845 14.672437929     0.088346809  0.061906491  0.068364811


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.188E+02 0.184E+02   0.306E+02 -.183E+02 -.180E+02   0.208E+01 -.556E+00 -.493E+00   0.544E-02 0.272E-01 0.607E-02
   -.328E+02 -.162E+02 0.185E+02   0.309E+02 0.157E+02 -.182E+02   0.204E+01 0.501E+00 -.425E+00   0.218E-02 -.224E-01 0.911E-02
   -.325E+02 0.188E+02 0.183E+02   0.306E+02 -.183E+02 -.178E+02   0.209E+01 -.556E+00 -.500E+00   -.217E-02 0.260E-01 0.846E-02
   -.329E+02 -.161E+02 0.185E+02   0.310E+02 0.156E+02 -.181E+02   0.204E+01 0.506E+00 -.426E+00   0.474E-02 -.224E-01 0.941E-02
   -.325E+02 0.189E+02 0.181E+02   0.305E+02 -.184E+02 -.176E+02   0.208E+01 -.554E+00 -.490E+00   -.257E-02 0.289E-01 0.600E-02
   -.330E+02 -.162E+02 0.186E+02   0.311E+02 0.157E+02 -.182E+02   0.205E+01 0.511E+00 -.432E+00   0.452E-02 -.229E-01 0.118E-01
   -.327E+02 0.164E+02 0.189E+02   0.308E+02 -.159E+02 -.185E+02   0.208E+01 -.562E+00 -.481E+00   -.206E-02 0.232E-01 0.243E-02
   -.325E+02 -.165E+02 0.189E+02   0.305E+02 0.160E+02 -.185E+02   0.206E+01 0.563E+00 -.477E+00   0.540E-02 -.277E-01 0.478E-02
   -.324E+02 0.162E+02 0.191E+02   0.305E+02 -.157E+02 -.187E+02   0.207E+01 -.560E+00 -.483E+00   0.170E-02 0.209E-01 0.927E-02
   -.327E+02 -.165E+02 0.189E+02   0.307E+02 0.160E+02 -.185E+02   0.207E+01 0.562E+00 -.481E+00   -.136E-02 -.242E-01 0.305E-02
   -.325E+02 0.163E+02 0.190E+02   0.305E+02 -.158E+02 -.185E+02   0.207E+01 -.565E+00 -.479E+00   0.387E-02 0.275E-01 0.505E-02
   -.324E+02 -.163E+02 0.190E+02   0.305E+02 0.158E+02 -.186E+02   0.207E+01 0.559E+00 -.482E+00   0.173E-02 -.193E-01 0.101E-01
   -.329E+02 0.162E+02 0.185E+02   0.310E+02 -.157E+02 -.181E+02   0.204E+01 -.507E+00 -.425E+00   0.672E-02 0.246E-01 0.110E-01
   -.325E+02 -.188E+02 0.181E+02   0.305E+02 0.184E+02 -.176E+02   0.208E+01 0.554E+00 -.490E+00   -.230E-02 -.277E-01 0.563E-02
   -.330E+02 0.163E+02 0.186E+02   0.311E+02 -.159E+02 -.182E+02   0.205E+01 -.512E+00 -.430E+00   0.430E-02 0.241E-01 0.944E-02
   -.326E+02 -.188E+02 0.184E+02   0.306E+02 0.183E+02 -.180E+02   0.208E+01 0.558E+00 -.495E+00   0.573E-02 -.274E-01 0.721E-02
   -.328E+02 0.163E+02 0.185E+02   0.309E+02 -.158E+02 -.182E+02   0.204E+01 -.499E+00 -.423E+00   0.138E-02 0.206E-01 0.801E-02
   -.326E+02 -.188E+02 0.182E+02   0.306E+02 0.183E+02 -.178E+02   0.209E+01 0.555E+00 -.500E+00   -.846E-03 -.265E-01 0.101E-01
   -.325E+02 0.188E+02 0.184E+02   0.306E+02 -.183E+02 -.180E+02   0.208E+01 -.556E+00 -.493E+00   0.509E-02 0.266E-01 0.715E-02
   -.329E+02 -.162E+02 0.186E+02   0.309E+02 0.157E+02 -.182E+02   0.204E+01 0.501E+00 -.424E+00   0.924E-03 -.218E-01 0.849E-02
   -.325E+02 0.188E+02 0.183E+02   0.306E+02 -.183E+02 -.178E+02   0.209E+01 -.556E+00 -.499E+00   -.258E-02 0.263E-01 0.711E-02
   -.330E+02 -.161E+02 0.185E+02   0.310E+02 0.156E+02 -.181E+02   0.204E+01 0.506E+00 -.426E+00   0.427E-02 -.224E-01 0.104E-01
   -.325E+02 0.189E+02 0.181E+02   0.305E+02 -.184E+02 -.176E+02   0.208E+01 -.554E+00 -.490E+00   -.133E-02 0.278E-01 0.697E-02
   -.331E+02 -.162E+02 0.185E+02   0.311E+02 0.157E+02 -.181E+02   0.205E+01 0.511E+00 -.431E+00   0.325E-02 -.222E-01 0.104E-01
   -.327E+02 0.164E+02 0.189E+02   0.308E+02 -.159E+02 -.184E+02   0.208E+01 -.562E+00 -.481E+00   -.225E-02 0.225E-01 0.213E-02
   -.325E+02 -.165E+02 0.189E+02   0.305E+02 0.160E+02 -.185E+02   0.207E+01 0.563E+00 -.479E+00   0.311E-02 -.265E-01 0.571E-02
   -.324E+02 0.162E+02 0.191E+02   0.305E+02 -.157E+02 -.187E+02   0.207E+01 -.559E+00 -.483E+00   0.708E-03 0.195E-01 0.971E-02
   -.327E+02 -.166E+02 0.189E+02   0.307E+02 0.160E+02 -.184E+02   0.208E+01 0.562E+00 -.482E+00   -.243E-02 -.243E-01 0.428E-02
   -.325E+02 0.163E+02 0.189E+02   0.306E+02 -.158E+02 -.185E+02   0.207E+01 -.564E+00 -.480E+00   0.379E-02 0.265E-01 0.659E-02
   -.324E+02 -.163E+02 0.190E+02   0.305E+02 0.158E+02 -.186E+02   0.207E+01 0.559E+00 -.482E+00   0.453E-03 -.199E-01 0.105E-01
   -.329E+02 0.162E+02 0.185E+02   0.310E+02 -.157E+02 -.181E+02   0.204E+01 -.506E+00 -.425E+00   0.606E-02 0.246E-01 0.115E-01
   -.325E+02 -.188E+02 0.181E+02   0.305E+02 0.183E+02 -.176E+02   0.208E+01 0.555E+00 -.490E+00   -.288E-02 -.285E-01 0.550E-02
   -.330E+02 0.163E+02 0.186E+02   0.311E+02 -.159E+02 -.182E+02   0.205E+01 -.513E+00 -.431E+00   0.476E-02 0.255E-01 0.956E-02
   -.326E+02 -.188E+02 0.184E+02   0.306E+02 0.183E+02 -.180E+02   0.208E+01 0.557E+00 -.495E+00   0.599E-02 -.264E-01 0.735E-02
   -.328E+02 0.163E+02 0.185E+02   0.309E+02 -.158E+02 -.182E+02   0.204E+01 -.499E+00 -.422E+00   0.167E-02 0.207E-01 0.808E-02
   -.326E+02 -.188E+02 0.182E+02   0.306E+02 0.183E+02 -.178E+02   0.209E+01 0.555E+00 -.501E+00   -.284E-02 -.256E-01 0.109E-01
   -.809E+02 0.211E+02 -.991E+02   0.107E+03 -.320E+02 0.108E+03   -.260E+02 0.109E+02 -.898E+01   0.169E-02 -.900E-02 0.542E-02
   0.878E+02 0.101E+03 0.635E+02   -.114E+03 -.105E+03 -.789E+02   0.263E+02 0.445E+01 0.155E+02   -.466E-02 -.202E-01 0.418E-02
   -.821E+02 -.187E+02 -.993E+02   0.108E+03 0.293E+02 0.108E+03   -.261E+02 -.106E+02 -.914E+01   -.880E-02 0.897E-02 0.616E-02
   0.866E+02 -.985E+02 0.632E+02   -.113E+03 0.103E+03 -.786E+02   0.262E+02 -.441E+01 0.153E+02   -.429E-02 0.131E-01 -.447E-03
   -.990E+02 0.603E+01 0.604E+02   0.111E+03 0.984E+01 -.762E+02   -.123E+02 -.159E+02 0.157E+02   -.399E-02 0.231E-01 0.427E-02
   -.100E+03 -.434E+01 0.601E+02   0.113E+03 -.116E+02 -.758E+02   -.125E+02 0.160E+02 0.157E+02   0.615E-02 -.778E-02 0.631E-02
   0.116E+03 -.567E+02 -.366E+02   -.130E+03 0.605E+02 0.606E+02   0.136E+02 -.379E+01 -.240E+02   -.263E-02 -.667E-03 0.140E-02
   0.115E+03 0.577E+02 -.365E+02   -.129E+03 -.609E+02 0.605E+02   0.136E+02 0.324E+01 -.240E+02   0.744E-02 0.436E-03 -.110E-02
   -.805E+02 0.213E+02 -.986E+02   0.106E+03 -.323E+02 0.107E+03   -.259E+02 0.110E+02 -.895E+01   -.617E-03 -.885E-02 0.146E-01
   0.879E+02 0.100E+03 0.636E+02   -.114E+03 -.105E+03 -.791E+02   0.263E+02 0.445E+01 0.155E+02   -.809E-02 -.278E-01 0.350E-03
   -.823E+02 -.187E+02 -.994E+02   0.108E+03 0.293E+02 0.108E+03   -.261E+02 -.106E+02 -.913E+01   -.399E-02 0.941E-02 -.131E-01
   0.865E+02 -.986E+02 0.631E+02   -.113E+03 0.103E+03 -.784E+02   0.263E+02 -.445E+01 0.153E+02   0.289E-03 0.215E-01 0.166E-02
   -.991E+02 0.598E+01 0.606E+02   0.111E+03 0.989E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.356E-03 0.203E-01 0.111E-02
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   0.876E+02 -.101E+03 0.634E+02   -.114E+03 0.105E+03 -.789E+02   0.263E+02 -.445E+01 0.155E+02   -.675E-02 0.211E-01 0.440E-02
   -.100E+03 0.430E+01 0.600E+02   0.113E+03 0.117E+02 -.757E+02   -.125E+02 -.160E+02 0.157E+02   0.433E-02 0.902E-02 0.557E-02
   -.991E+02 -.587E+01 0.605E+02   0.111E+03 -.100E+02 -.763E+02   -.123E+02 0.159E+02 0.157E+02   0.107E-02 -.181E-01 0.226E-02
   0.116E+03 -.574E+02 -.367E+02   -.129E+03 0.606E+02 0.607E+02   0.136E+02 -.318E+01 -.240E+02   0.215E-02 0.301E-02 0.375E-02
   0.116E+03 0.568E+02 -.369E+02   -.130E+03 -.606E+02 0.608E+02   0.136E+02 0.381E+01 -.240E+02   -.500E-02 -.788E-03 -.253E-02
   -.821E+02 0.188E+02 -.993E+02   0.108E+03 -.294E+02 0.108E+03   -.261E+02 0.106E+02 -.914E+01   -.983E-02 -.803E-02 0.491E-02
   0.864E+02 0.987E+02 0.632E+02   -.113E+03 -.103E+03 -.785E+02   0.262E+02 0.444E+01 0.153E+02   -.157E-02 -.266E-01 -.177E-02
   -.806E+02 -.211E+02 -.990E+02   0.107E+03 0.321E+02 0.108E+03   -.259E+02 -.110E+02 -.897E+01   -.406E-02 0.659E-02 0.104E-01
   0.878E+02 -.101E+03 0.634E+02   -.114E+03 0.105E+03 -.789E+02   0.263E+02 -.445E+01 0.155E+02   -.450E-02 0.232E-01 0.350E-02
   -.100E+03 0.428E+01 0.601E+02   0.113E+03 0.117E+02 -.759E+02   -.125E+02 -.160E+02 0.157E+02   0.679E-02 0.775E-02 0.626E-02
   -.991E+02 -.573E+01 0.605E+02   0.111E+03 -.102E+02 -.762E+02   -.123E+02 0.159E+02 0.157E+02   0.285E-02 -.190E-01 -.144E-02
   0.116E+03 -.574E+02 -.365E+02   -.129E+03 0.605E+02 0.605E+02   0.136E+02 -.318E+01 -.240E+02   -.142E-02 0.412E-02 -.576E-02
   0.116E+03 0.567E+02 -.366E+02   -.130E+03 -.605E+02 0.606E+02   0.136E+02 0.379E+01 -.240E+02   -.377E-02 0.297E-03 0.369E-03
   -.823E+02 0.188E+02 -.994E+02   0.108E+03 -.294E+02 0.109E+03   -.261E+02 0.106E+02 -.913E+01   -.431E-02 -.878E-02 -.127E-01
   0.866E+02 0.985E+02 0.633E+02   -.113E+03 -.103E+03 -.786E+02   0.262E+02 0.441E+01 0.153E+02   -.248E-02 -.163E-01 -.475E-03
   -.809E+02 -.211E+02 -.990E+02   0.107E+03 0.320E+02 0.108E+03   -.260E+02 -.109E+02 -.898E+01   0.183E-02 0.871E-02 0.668E-02
   0.878E+02 -.100E+03 0.635E+02   -.114E+03 0.105E+03 -.790E+02   0.263E+02 -.444E+01 0.155E+02   -.831E-02 0.271E-01 0.123E-02
   -.100E+03 0.399E+01 0.599E+02   0.113E+03 0.120E+02 -.756E+02   -.125E+02 -.160E+02 0.157E+02   0.404E-02 0.769E-02 0.510E-02
   -.990E+02 -.593E+01 0.604E+02   0.111E+03 -.996E+01 -.761E+02   -.123E+02 0.159E+02 0.157E+02   -.414E-02 -.215E-01 0.481E-02
   0.115E+03 -.576E+02 -.365E+02   -.129E+03 0.609E+02 0.605E+02   0.136E+02 -.326E+01 -.240E+02   0.666E-02 -.336E-03 -.278E-02
   0.116E+03 0.566E+02 -.371E+02   -.130E+03 -.604E+02 0.611E+02   0.136E+02 0.378E+01 -.240E+02   -.563E-02 -.474E-03 -.168E-02
   0.778E+01 -.182E+02 -.288E+01   -.735E+01 0.174E+02 0.367E+01   -.419E+00 0.767E+00 -.765E+00   0.613E-05 0.143E-02 0.109E-02
   0.799E+01 0.198E+02 -.325E+01   -.750E+01 -.189E+02 0.404E+01   -.467E+00 -.805E+00 -.765E+00   0.113E-02 0.714E-03 0.100E-02
   0.779E+01 -.182E+02 -.280E+01   -.735E+01 0.174E+02 0.357E+01   -.433E+00 0.774E+00 -.763E+00   0.578E-03 0.790E-03 0.180E-02
   0.791E+01 0.198E+02 -.334E+01   -.745E+01 -.189E+02 0.411E+01   -.449E+00 -.800E+00 -.750E+00   -.520E-03 -.111E-02 -.965E-03
   0.776E+01 -.181E+02 -.283E+01   -.732E+01 0.173E+02 0.361E+01   -.433E+00 0.762E+00 -.768E+00   -.172E-03 0.992E-03 0.779E-03
   0.803E+01 0.197E+02 -.331E+01   -.754E+01 -.189E+02 0.410E+01   -.469E+00 -.808E+00 -.769E+00   -.396E-03 -.102E-03 0.102E-02
   0.731E+01 -.193E+02 -.295E+01   -.688E+01 0.185E+02 0.375E+01   -.430E+00 0.763E+00 -.788E+00   -.378E-03 -.658E-03 -.606E-03
   0.732E+01 0.193E+02 -.297E+01   -.688E+01 -.185E+02 0.378E+01   -.431E+00 -.757E+00 -.798E+00   0.787E-03 0.347E-03 -.367E-04
   0.730E+01 -.193E+02 -.296E+01   -.686E+01 0.185E+02 0.378E+01   -.426E+00 0.759E+00 -.797E+00   0.869E-03 -.477E-03 0.189E-03
   0.739E+01 0.194E+02 -.294E+01   -.695E+01 -.186E+02 0.373E+01   -.429E+00 -.777E+00 -.784E+00   -.483E-03 0.515E-03 -.666E-03
   0.742E+01 -.195E+02 -.296E+01   -.698E+01 0.187E+02 0.375E+01   -.431E+00 0.779E+00 -.781E+00   -.102E-02 -.109E-02 -.312E-03
   0.730E+01 0.193E+02 -.295E+01   -.687E+01 -.185E+02 0.375E+01   -.427E+00 -.762E+00 -.787E+00   -.368E-03 0.266E-03 -.479E-03
   0.802E+01 -.197E+02 -.331E+01   -.754E+01 0.188E+02 0.410E+01   -.470E+00 0.808E+00 -.769E+00   -.267E-03 0.810E-03 0.113E-02
   0.779E+01 0.182E+02 -.280E+01   -.735E+01 -.173E+02 0.357E+01   -.433E+00 -.774E+00 -.763E+00   0.112E-02 -.116E-02 0.186E-02
   0.799E+01 -.197E+02 -.325E+01   -.751E+01 0.189E+02 0.404E+01   -.469E+00 0.804E+00 -.766E+00   0.550E-03 -.494E-03 0.446E-03
   0.777E+01 0.181E+02 -.281E+01   -.733E+01 -.173E+02 0.359E+01   -.434E+00 -.762E+00 -.769E+00   0.818E-04 -.120E-02 0.619E-03
   0.790E+01 -.197E+02 -.337E+01   -.744E+01 0.188E+02 0.414E+01   -.445E+00 0.798E+00 -.750E+00   -.100E-02 0.132E-02 -.662E-03
   0.780E+01 0.182E+02 -.289E+01   -.737E+01 -.174E+02 0.367E+01   -.419E+00 -.768E+00 -.762E+00   0.286E-03 -.174E-02 0.735E-03
   0.777E+01 -.182E+02 -.288E+01   -.735E+01 0.174E+02 0.367E+01   -.418E+00 0.768E+00 -.764E+00   0.401E-03 0.144E-02 0.107E-02
   0.797E+01 0.198E+02 -.325E+01   -.749E+01 -.189E+02 0.404E+01   -.464E+00 -.804E+00 -.764E+00   0.597E-03 0.643E-03 0.910E-03
   0.780E+01 -.182E+02 -.280E+01   -.735E+01 0.174E+02 0.357E+01   -.434E+00 0.774E+00 -.761E+00   0.546E-03 0.951E-03 0.140E-02
   0.790E+01 0.198E+02 -.334E+01   -.745E+01 -.189E+02 0.411E+01   -.448E+00 -.801E+00 -.750E+00   -.820E-03 -.119E-02 -.921E-03
   0.777E+01 -.181E+02 -.283E+01   -.733E+01 0.173E+02 0.361E+01   -.435E+00 0.762E+00 -.767E+00   0.164E-03 0.990E-03 0.984E-03
   0.803E+01 0.197E+02 -.331E+01   -.755E+01 -.189E+02 0.410E+01   -.469E+00 -.810E+00 -.769E+00   -.352E-03 -.641E-04 0.111E-02
   0.732E+01 -.193E+02 -.295E+01   -.688E+01 0.185E+02 0.375E+01   -.431E+00 0.763E+00 -.787E+00   -.265E-03 -.584E-03 -.678E-03
   0.731E+01 0.193E+02 -.298E+01   -.687E+01 -.185E+02 0.379E+01   -.429E+00 -.760E+00 -.798E+00   0.561E-03 0.491E-03 0.144E-04
   0.729E+01 -.193E+02 -.297E+01   -.686E+01 0.185E+02 0.378E+01   -.426E+00 0.757E+00 -.796E+00   0.825E-03 -.506E-03 0.134E-03
   0.739E+01 0.194E+02 -.294E+01   -.695E+01 -.186E+02 0.374E+01   -.429E+00 -.777E+00 -.783E+00   -.655E-03 0.504E-03 -.826E-03
   0.743E+01 -.195E+02 -.296E+01   -.698E+01 0.187E+02 0.375E+01   -.434E+00 0.778E+00 -.781E+00   -.639E-03 -.101E-02 -.319E-03
   0.731E+01 0.193E+02 -.298E+01   -.687E+01 -.185E+02 0.377E+01   -.429E+00 -.764E+00 -.783E+00   -.188E-03 0.457E-03 -.337E-03
   0.803E+01 -.197E+02 -.332E+01   -.755E+01 0.188E+02 0.410E+01   -.471E+00 0.807E+00 -.767E+00   -.253E-03 0.863E-03 0.902E-03
   0.778E+01 0.181E+02 -.281E+01   -.734E+01 -.173E+02 0.358E+01   -.431E+00 -.772E+00 -.761E+00   0.779E-03 -.964E-03 0.178E-02
   0.799E+01 -.197E+02 -.326E+01   -.750E+01 0.189E+02 0.405E+01   -.469E+00 0.804E+00 -.765E+00   0.784E-03 -.454E-03 0.425E-03
   0.779E+01 0.181E+02 -.280E+01   -.734E+01 -.173E+02 0.359E+01   -.435E+00 -.764E+00 -.769E+00   -.574E-04 -.113E-02 0.761E-03
   0.791E+01 -.197E+02 -.336E+01   -.745E+01 0.188E+02 0.413E+01   -.446E+00 0.800E+00 -.751E+00   -.634E-03 0.141E-02 -.424E-03
   0.779E+01 0.182E+02 -.290E+01   -.737E+01 -.174E+02 0.368E+01   -.417E+00 -.767E+00 -.762E+00   0.120E-03 -.165E-02 0.101E-02
 -----------------------------------------------------------------------------------------------
   -.112E+03 -.175E-01 0.112E+03   -.626E-12 -.995E-12 -.128E-11   0.112E+03 -.588E-02 -.117E+03   -.988E-01 0.122E-01 0.607E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59007      3.62313      2.21573         0.001170      0.010549     -0.008869
      4.51288      1.76480      4.78030         0.005569     -0.030159     -0.001324
      1.77195      3.62217      7.10201         0.003570      0.004939      0.011325
      4.69431      1.76435      9.66689         0.006680     -0.016332      0.018523
      1.95424      3.62358     11.98928         0.010785      0.001428      0.017514
      4.87808      1.76577     14.55510        -0.017052     -0.017558      0.008947
      1.58692      9.00240      2.21539         0.012882      0.010581      0.013952
      4.51409      7.15094      4.77726         0.000006     -0.010170      0.002973
      1.76911      9.00146      7.10358         0.010587      0.022456      0.004022
      4.69642      7.15110      9.66314         0.010736     -0.011747      0.013944
      1.95160      9.00245     11.99168        -0.000861      0.009658      0.005017
      4.87846      7.15192     14.55123         0.013578     -0.022027      0.006772
      1.58481     14.38934      2.21949         0.008066      0.014517      0.017457
      4.51691     12.52990      4.77496         0.012384     -0.002378      0.016368
      1.76854     14.38796      7.10766        -0.015482      0.016973      0.009433
      4.69980     12.53028      9.66364        -0.002273     -0.009525     -0.008424
      1.95016     14.38883     11.99509         0.006218      0.031484     -0.003067
      4.88140     12.53125     14.54970         0.008016     -0.003101      0.013758
      7.26218      3.62313      2.44893         0.001526      0.010229     -0.008812
     10.18499      1.76481      5.01347         0.005953     -0.030295     -0.001838
      7.44408      3.62220      7.33520         0.004615      0.004550      0.011703
     10.36643      1.76437      9.90011         0.007662     -0.016364      0.018278
      7.62637      3.62365     12.22241         0.011206      0.000264      0.018538
     10.55011      1.76576     14.78825        -0.014450     -0.017533      0.009377
      7.25904      9.00241      2.44856         0.014243      0.009656      0.014270
     10.18623      7.15097      5.01039         0.000872     -0.010363      0.002863
      7.44125      9.00146      7.33677         0.011880      0.023036      0.003408
     10.36852      7.15106      9.89637         0.012145     -0.010759      0.013834
      7.62369      9.00251     12.22487         0.000640      0.008841      0.004963
     10.55057      7.15191     14.78442         0.015112     -0.020661      0.006236
      7.25692     14.38928      2.45270         0.008854      0.015677      0.018101
     10.18911     12.52993      5.00812         0.011288     -0.002433      0.017448
      7.44069     14.38802      7.34085        -0.015430      0.015845      0.009264
     10.37193     12.53029      9.89685        -0.001911     -0.009393     -0.010089
      7.62228     14.38887     12.22836         0.006775      0.031779     -0.003330
     10.55350     12.53125     14.78290         0.009252     -0.002813      0.013269
      1.49653      3.73100      3.99460         0.009167     -0.004346     -0.003223
      1.58120      1.88596      1.84080         0.015359     -0.001723      0.004185
      4.23986      1.65072      1.67100        -0.006148     -0.001468     -0.011494
      4.51480      3.50249      4.40780        -0.008660     -0.004523     -0.007499
     11.33933      0.49995      4.62853        -0.006454     -0.004469     -0.000809
      2.75014      4.88312      1.83275        -0.001823      0.007168     -0.009337
      0.13104      4.22341      1.37752        -0.006988      0.005395     -0.001692
      3.04974      1.17901      3.93658        -0.003212     -0.004054      0.010994
      1.67652      3.72824      8.88200         0.004346     -0.002385     -0.023330
      1.76496      1.88442      6.72604         0.002131      0.025835      0.000422
      4.42261      1.64881      6.55797         0.004238      0.003386     -0.003070
      4.69432      3.50268      9.29714        -0.000719     -0.004310     -0.004195
     11.52026      0.49952      9.51459        -0.005004      0.002621     -0.006447
      2.93206      4.88340      6.72131        -0.012981     -0.015863     -0.011368
      0.31223      4.22233      6.26432         0.004465      0.000801      0.024529
      3.23081      1.18027      8.82336         0.000011     -0.006075      0.021533
      1.86113      3.73046     13.76900        -0.013585      0.004881     -0.006552
      1.94702      1.88640     11.61425         0.024651     -0.008459      0.003711
      4.60632      1.64923     11.44545        -0.017584     -0.005710     -0.008989
      4.87799      3.50342     14.18324         0.018081      0.010482      0.001604
     11.70293      0.50033     14.40369         0.003680      0.017882     -0.012459
      3.11436      4.88357     11.60740         0.000688      0.004658     -0.013320
      0.49525      4.22314     11.15211        -0.015495      0.008474      0.012577
      3.41362      1.18115     13.71184         0.006026     -0.005680      0.004012
      1.49347      9.10637      3.99525        -0.004967     -0.004392     -0.008580
      1.58105      7.26366      1.84549         0.013993      0.016968     -0.003584
      4.23848      7.04676      1.66846        -0.009212      0.004106     -0.002850
      4.50826      8.88963      4.40595         0.011150     -0.023655     -0.002002
     11.34609      5.88898      4.62921        -0.018472      0.022899     -0.013576
      2.74602     10.26528      1.83439        -0.018953     -0.012902     -0.009493
      0.12745      9.60311      1.37722        -0.005543      0.008833      0.020247
      3.05509      6.54981      3.93706         0.004708     -0.006121      0.013634
      1.67583      9.10656      8.88299        -0.006763     -0.004686     -0.003022
      1.76244      7.26283      6.73424        -0.007485      0.024546     -0.009652
      4.41887      7.04657      6.55686         0.007625      0.013303     -0.011961
      4.69066      8.88994      9.29306         0.009998     -0.022491     -0.004495
     11.52779      5.88822      9.51513        -0.020918      0.015488     -0.007396
      2.92948     10.26324      6.72228        -0.019731     -0.000877     -0.005627
      0.31065      9.60289      6.26373        -0.000766      0.006955      0.012205
      3.23681      6.54997      8.82501        -0.001271     -0.006772      0.023686
      1.85623      9.10678     13.77140         0.007433     -0.012982     -0.014397
      1.94568      7.26365     11.62069         0.008740      0.026792     -0.002781
      4.60285      7.04702     11.44313        -0.004090      0.005316     -0.011908
      4.87183      8.89053     14.18178        -0.007018     -0.023865     -0.008905
     11.71119      5.89036     14.40306        -0.019618      0.001097     -0.004575
      3.11132     10.26467     11.61069        -0.019434     -0.025892     -0.014804
      0.49240      9.60317     11.15148         0.006321      0.005790      0.016035
      3.42024      6.55011     13.71151        -0.002852     -0.007659      0.014176
      1.49667     14.50414      3.99802        -0.015756      0.005202     -0.009182
      1.58502     12.65097      1.84947         0.000180      0.005441     -0.003657
      4.23946     12.42506      1.66759         0.003085      0.002032     -0.025341
      4.50966     14.26709      4.40005         0.024157      0.008650      0.004022
     11.34928     11.26993      4.62625         0.000545     -0.006738     -0.012652
      2.73894     15.65403      1.83423        -0.005268     -0.003148     -0.006719
      0.12151     14.97377      1.37585        -0.000031      0.006035      0.021159
      3.05804     11.93038      3.93767        -0.016405     -0.008912      0.011628
      1.67725     14.50296      8.88585        -0.006635      0.001529     -0.012334
      1.76844     12.65022      6.73589         0.018430     -0.009409      0.001823
      4.42382     12.42303      6.55463        -0.013731     -0.004473     -0.005376
      4.69073     14.26752      9.28893         0.015526      0.000453      0.003884
     11.53181     11.27024      9.51385        -0.000323     -0.005928     -0.010483
      2.92159     15.65321      6.72316         0.003155     -0.017516     -0.013242
      0.30431     14.97294      6.26429         0.005632      0.004951      0.005863
      3.24062     11.92998      8.82541        -0.004658     -0.004571     -0.000817
      1.85996     14.50474     13.77272         0.003626     -0.003084     -0.002346
      1.95232     12.65117     11.62232        -0.010620      0.006193     -0.007540
      4.60615     12.42245     11.44260         0.011452      0.005349     -0.006174
      4.87455     14.26923     14.17404         0.001111     -0.029355      0.000669
     11.71376     11.26997     14.40200        -0.015200      0.016325     -0.010094
      3.10480     15.65349     11.61022        -0.007056      0.005352     -0.000513
      0.48719     14.97522     11.15129        -0.002453      0.003551      0.011356
      3.42172     11.93133     13.71209         0.002840     -0.001530      0.025746
      7.16864      3.73098      4.22781         0.009951     -0.004517     -0.003697
      7.25327      1.88593      2.07404         0.015706     -0.001245      0.004131
      9.91198      1.65072      1.90414        -0.006666     -0.001892     -0.010336
     10.18691      3.50249      4.64089        -0.007640     -0.004176     -0.007040
      5.66720      0.49995      4.39535        -0.006212     -0.005281     -0.000604
      8.42228      4.88311      2.06595        -0.001637      0.007357     -0.009098
      5.80320      4.22341      1.61067        -0.007238      0.005406     -0.000941
      8.72185      1.17901      4.16980        -0.003029     -0.004115      0.009702
      7.34865      3.72826      9.11525         0.004810     -0.002510     -0.024350
      7.43715      1.88438      6.95924         0.001476      0.027647      0.000506
     10.09474      1.64884      6.79111         0.005041      0.003566     -0.002539
     10.36645      3.50270      9.53031        -0.000319     -0.004157     -0.004101
      5.84810      0.49949      9.28137        -0.004727      0.003274     -0.006768
      8.60427      4.88345      6.95450        -0.014021     -0.017346     -0.011124
      5.98437      4.22237      6.49752         0.004640      0.000799      0.024923
      8.90300      1.18031      9.05653        -0.000383     -0.006346      0.021710
      7.53326      3.73048     14.00220        -0.012922      0.004597     -0.008185
      7.61919      1.88639     11.84738         0.023930     -0.006715      0.003775
     10.27844      1.64927     11.67865        -0.016696     -0.005405     -0.008786
     10.55013      3.50343     14.41645         0.018041      0.010567      0.001458
      6.03087      0.50036     14.17062         0.003840      0.017326     -0.012883
      8.78652      4.88363     11.84054         0.000123      0.003810     -0.012961
      6.16737      4.22319     11.38530        -0.015685      0.008498      0.012540
      9.08573      1.18122     13.94501         0.004762     -0.005961      0.004504
      7.16559      9.10637      4.22844        -0.004664     -0.004450     -0.009263
      7.25320      7.26359      2.07866         0.013357      0.018994     -0.003663
      9.91062      7.04678      1.90159        -0.009005      0.003943     -0.001586
     10.18043      8.88965      4.63911         0.011070     -0.023341     -0.002235
      5.67394      5.88897      4.39607        -0.018258      0.023117     -0.013857
      8.41825     10.26529      2.06759        -0.019845     -0.014299     -0.009486
      5.79964      9.60316      1.61038        -0.006076      0.008847      0.021409
      8.72722      6.54990      4.17023         0.004580     -0.006459      0.013309
      7.34795      9.10660      9.11615        -0.006094     -0.005147     -0.002551
      7.43462      7.26282      6.96743        -0.008178      0.025117     -0.009648
     10.09099      7.04657      6.78997         0.008494      0.013647     -0.011628
     10.36279      8.88993      9.52625         0.010635     -0.022564     -0.004189
      5.85563      5.88821      9.28197        -0.020735      0.016092     -0.007951
      8.60167     10.26325      6.95544        -0.020183      0.000463     -0.004797
      5.98285      9.60288      6.49689        -0.001488      0.007219      0.012182
      8.90902      6.54999      9.05817        -0.002207     -0.007018      0.023769
      7.52833      9.10678     14.00462         0.008430     -0.013357     -0.015485
      7.61783      7.26362     11.85387         0.008303      0.028835     -0.002242
     10.27491      7.04700     11.67633        -0.001974      0.006099     -0.012083
     10.54397      8.89056     14.41492        -0.006635     -0.024384     -0.008776
      6.03904      5.89032     14.16987        -0.019728      0.001887     -0.004835
      8.78347     10.26477     11.84384        -0.020556     -0.027428     -0.014400
      6.16450      9.60316     11.38463         0.006418      0.005662      0.016774
      9.09240      6.55014     13.94475        -0.004399     -0.008310      0.013264
      7.16884     14.50412      4.23124        -0.016232      0.005315     -0.008963
      7.25719     12.65096      2.08275        -0.000381      0.004638     -0.004210
      9.91158     12.42510      1.90074         0.003496      0.001854     -0.023950
     10.18185     14.26712      4.63326         0.023060      0.007861      0.003345
      5.67710     11.26990      4.39304         0.000362     -0.006736     -0.012365
      8.41103     15.65402      2.06745        -0.005114     -0.003304     -0.006914
      5.79363     14.97371      1.60908        -0.000549      0.006268      0.021444
      8.73018     11.93033      4.17090        -0.015375     -0.008530      0.011538
      7.34937     14.50295      9.11903        -0.005700      0.001236     -0.012533
      7.44057     12.65027      6.96905         0.019358     -0.009781      0.002302
     10.09601     12.42311      6.78785        -0.014602     -0.004896     -0.006240
     10.36286     14.26748      9.52204         0.016061      0.001803      0.004043
      5.85970     11.27017      9.28070        -0.001147     -0.003584     -0.010837
      8.59374     15.65324      6.95634         0.003489     -0.017679     -0.013397
      5.97644     14.97293      6.49752         0.005024      0.005283      0.004166
      8.91279     11.93003      9.05862        -0.005806     -0.005036     -0.001982
      7.53214     14.50477     14.00602         0.003760     -0.003223     -0.003004
      7.62447     12.65117     11.85555        -0.010850      0.007541     -0.007313
     10.27828     12.42246     11.67569         0.011747      0.005541     -0.003746
     10.54664     14.26922     14.40721         0.001269     -0.029230      0.000723
      6.04159     11.26991     14.16881        -0.015430      0.017655     -0.010549
      8.77695     15.65355     11.84343        -0.007516      0.004421     -0.000187
      6.15939     14.97528     11.38447        -0.002340      0.003430      0.012042
      9.09391     11.93131     13.94528         0.002237     -0.001631      0.025499
     11.48904      4.35846      5.13412        -0.002277     -0.003698      0.005953
      2.88218      1.03081      2.34115         0.006917      0.005214      0.002685
     11.67008      4.35790     10.02193         0.001418     -0.001861     -0.007120
      3.06499      1.02989      7.22827         0.001998      0.015177      0.002709
     11.85368      4.35942     14.90906         0.002552     -0.008417      0.001051
      3.24769      1.03104     12.11618         0.003952      0.004802      0.001921
     11.48716      9.73934      5.13362        -0.002595     -0.009963     -0.004383
      2.88768      6.41374      2.34049        -0.002410      0.008594     -0.004275
     11.66939      9.73959     10.02135        -0.002111     -0.010283     -0.003536
      3.06864      6.41379      7.22890         0.005208     -0.004914     -0.006481
     11.85019      9.73954     14.90970         0.006078      0.006883     -0.007917
      3.25231      6.41395     12.11511        -0.000717      0.011859     -0.007071
     11.48244     15.12258      5.13503         0.003763     -0.005198      0.001644
      2.88856     11.79561      2.34109         0.001406      0.003270     -0.006670
     11.66375     15.12290     10.02219         0.007300     -0.005593      0.003321
      3.07203     11.79417      7.22833         0.002262      0.008666      0.002009
     11.84662     15.12381     14.90935         0.002295     -0.016220      0.002566
      3.25429     11.79514     12.11555        -0.002086      0.003661      0.005935
      5.81690      4.35846      4.90096        -0.002148     -0.003692      0.006577
      8.55429      1.03080      2.57432         0.007426      0.005809      0.003663
      5.99791      4.35791      9.78874         0.001642     -0.002468     -0.006332
      8.73717      1.02989      7.46146         0.001814      0.015617      0.002218
      6.18154      4.35941     14.67587         0.002279     -0.008728      0.000812
      8.91984      1.03110     12.34940         0.003132      0.003632      0.000423
      5.81500      9.73933      4.90043        -0.002860     -0.009861     -0.004478
      8.55984      6.41375      2.57367        -0.002653      0.007673     -0.004306
      5.99725      9.73956      9.78816        -0.002064     -0.010310     -0.003489
      8.74082      6.41382      7.46208         0.005069     -0.005687     -0.007165
      6.17805      9.73953     14.67654         0.005548      0.006440     -0.008362
      8.92446      6.41398     12.34836        -0.002126      0.011426     -0.007270
      5.81029     15.12256      4.90185         0.003343     -0.005711      0.002331
      8.56074     11.79560      2.57429         0.001511      0.003407     -0.005364
      5.99165     15.12291      9.78901         0.006613     -0.006042      0.003882
      8.74419     11.79424      7.46153         0.002216      0.007321      0.001072
      6.17449     15.12382     14.67625         0.002295     -0.016466      0.001980
      8.92646     11.79521     12.34876        -0.002696      0.002536      0.005044
 -----------------------------------------------------------------------------------
    total drift:                                0.030234     -0.011173     -4.327514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15037329 eV

  energy  without entropy=    -2068.15037329  energy(sigma->0) =    -2068.15037329

 d Force = 0.2239303E-02[ 0.112E-02, 0.336E-02]  d Energy = 0.2781269E-02-0.542E-03
 d Force =-0.7226023E+01[-0.723E+01,-0.722E+01]  d Ewald  =-0.6048581E+01-0.118E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8774: real time      2.8788


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002781  1 .order   -0.003035   -0.004369   -0.001702
  (g-gl).g = 0.740E-02      g.g   = 0.800E-02  gl.gl    = 0.128E-01
 g(Force)  = 0.532E-02   g(Stress)= 0.268E-02 ortho     = 0.975E-03
 gamma     =   0.57882
 trial     =   0.50996
 opt step  =   0.83533  (harmonic =   0.83533) maximal distance =0.00319207
 next E    = -2068.151170   (d E  =  -0.00358)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.1252
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23620.92 KBytes
  max/ min on nodes  :       5905.52       5905.02

    ORTHCH:  cpu time      0.9608: real time      0.9615
     LOOP+:  cpu time     91.8198: real time     92.0414


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1147: real time      1.1150
    SETDIJ:  cpu time      1.7491: real time      1.7499
     EDDAV:  cpu time     13.9060: real time     13.9171
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.3750: real time      0.3750
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     17.1490: real time     17.1613

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1372335E-02  (-0.5159109E-01)
 number of electron    1296.0000034 magnetization     144.0000015
 augmentation part      230.4070604 magnetization     100.9393828

 Broyden mixing:
  rms(total) = 0.30386E-01    rms(broyden)= 0.30309E-01
  rms(prec ) = 0.30998E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.09161088
  Ewald energy   TEWEN  =    -60030.51248376
  -Hartree energ DENC   =    -29153.98609587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.58585508
  PAW double counting   =    190244.08260248  -191118.97499759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.73756470
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14903892 eV

  energy without entropy =    -2068.14903892  energy(sigma->0) =    -2068.14903892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1305: real time      1.1487
    SETDIJ:  cpu time      1.7627: real time      1.7636
    EDDIAG:  cpu time      2.4720: real time      2.4736
  RMM-DIIS:  cpu time      8.4681: real time      8.4763
    ORTHCH:  cpu time      0.7697: real time      0.7703
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3609: real time      0.3610
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9662: real time     14.9958

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) :-0.1498257E-02  (-0.1135731E-02)
 number of electron    1296.0000034 magnetization     144.0000015
 augmentation part      230.4164160 magnetization     100.9395750

 Broyden mixing:
  rms(total) = 0.23335E-01    rms(broyden)= 0.23306E-01
  rms(prec ) = 0.23751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.5759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.09161088
  Ewald energy   TEWEN  =    -60030.51248376
  -Hartree energ DENC   =    -29153.70116176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.56947015
  PAW double counting   =    190300.38799038  -191175.28966486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.99833277
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15053718 eV

  energy without entropy =    -2068.15053718  energy(sigma->0) =    -2068.15053718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1396
    SETDIJ:  cpu time      1.7649: real time      1.7659
    EDDIAG:  cpu time      2.5345: real time      2.5361
  RMM-DIIS:  cpu time      8.4172: real time      8.4244
    ORTHCH:  cpu time      0.7741: real time      0.7747
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3690: real time      0.3691
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9858: real time     15.0120

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) :-0.3582499E-03  (-0.2270322E-03)
 number of electron    1296.0000034 magnetization     144.0000015
 augmentation part      230.4098582 magnetization     100.9407831

 Broyden mixing:
  rms(total) = 0.16168E-01    rms(broyden)= 0.16131E-01
  rms(prec ) = 0.16553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5409
  0.6822  0.3996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.09161088
  Ewald energy   TEWEN  =    -60030.51248376
  -Hartree energ DENC   =    -29153.66972013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.54743047
  PAW double counting   =    190315.90361751  -191190.84577200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7949.96761296
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15089543 eV

  energy without entropy =    -2068.15089543  energy(sigma->0) =    -2068.15089543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1254: real time      1.1438
    SETDIJ:  cpu time      1.7583: real time      1.7591
    EDDIAG:  cpu time      2.4769: real time      2.4787
  RMM-DIIS:  cpu time      7.8919: real time      7.8984
    ORTHCH:  cpu time      0.7788: real time      0.7793
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.0317: real time     14.0598

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) : 0.3238340E-05  (-0.4551321E-04)
 number of electron    1296.0000034 magnetization     144.0000015
 augmentation part      230.4098582 magnetization     100.9407831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3260.09161088
  Ewald energy   TEWEN  =    -60030.51248376
  -Hartree energ DENC   =    -29153.61375000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.55424900
  PAW double counting   =    190324.99873069  -191199.93988611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7950.03139745
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15089219 eV

  energy without entropy =    -2068.15089219  energy(sigma->0) =    -2068.15089219


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7166       2 -54.7192       3 -54.7159       4 -54.7187       5 -54.7144
       6 -54.7176       7 -54.7187       8 -54.7188       9 -54.7176      10 -54.7194
      11 -54.7189      12 -54.7174      13 -54.7183      14 -54.7145      15 -54.7174
      16 -54.7166      17 -54.7178      18 -54.7161      19 -54.7167      20 -54.7186
      21 -54.7164      22 -54.7189      23 -54.7143      24 -54.7176      25 -54.7191
      26 -54.7189      27 -54.7174      28 -54.7191      29 -54.7192      30 -54.7173
      31 -54.7187      32 -54.7138      33 -54.7173      34 -54.7161      35 -54.7180
      36 -54.7158      37 -76.9924      38 -76.9742      39 -76.9988      40 -76.9663
      41 -77.2578      42 -77.2578      43 -76.9019      44 -76.8970      45 -76.9895
      46 -76.9722      47 -76.9983      48 -76.9660      49 -77.2579      50 -77.2556
      51 -76.9026      52 -76.8989      53 -76.9887      54 -76.9727      55 -76.9966
      56 -76.9691      57 -77.2611      58 -77.2571      59 -76.9061      60 -76.8955
      61 -76.9905      62 -76.9712      63 -76.9948      64 -76.9696      65 -77.2490
      66 -77.2471      67 -76.9007      68 -76.8970      69 -76.9949      70 -76.9741
      71 -76.9914      72 -76.9704      73 -77.2470      74 -77.2480      75 -76.8990
      76 -76.8996      77 -76.9909      78 -76.9695      79 -76.9900      80 -76.9745
      81 -77.2477      82 -77.2491      83 -76.8971      84 -76.8998      85 -76.9967
      86 -76.9649      87 -76.9888      88 -76.9728      89 -77.2563      90 -77.2583
      91 -76.8981      92 -76.9060      93 -76.9982      94 -76.9685      95 -76.9887
      96 -76.9741      97 -77.2577      98 -77.2613      99 -76.8956     100 -76.9010
     101 -76.9976     102 -76.9660     103 -76.9924     104 -76.9712     105 -77.2542
     106 -77.2572     107 -76.8959     108 -76.9026     109 -76.9926     110 -76.9742
     111 -76.9988     112 -76.9662     113 -77.2584     114 -77.2576     115 -76.9018
     116 -76.8969     117 -76.9891     118 -76.9720     119 -76.9979     120 -76.9660
     121 -77.2582     122 -77.2554     123 -76.9028     124 -76.8991     125 -76.9884
     126 -76.9725     127 -76.9968     128 -76.9694     129 -77.2615     130 -77.2570
     131 -76.9058     132 -76.8961     133 -76.9907     134 -76.9713     135 -76.9952
     136 -76.9700     137 -77.2496     138 -77.2469     139 -76.9011     140 -76.8974
     141 -76.9950     142 -76.9740     143 -76.9917     144 -76.9703     145 -77.2473
     146 -77.2474     147 -76.8991     148 -76.8998     149 -76.9912     150 -76.9693
     151 -76.9903     152 -76.9742     153 -77.2476     154 -77.2485     155 -76.8970
     156 -76.9002     157 -76.9972     158 -76.9654     159 -76.9893     160 -76.9722
     161 -77.2563     162 -77.2584     163 -76.8985     164 -76.9058     165 -76.9984
     166 -76.9683     167 -76.9881     168 -76.9744     169 -77.2576     170 -77.2617
     171 -76.8958     172 -76.9010     173 -76.9974     174 -76.9658     175 -76.9925
     176 -76.9714     177 -77.2546     178 -77.2569     179 -76.8960     180 -76.9028
     181 -89.9300     182 -89.9398     183 -89.9322     184 -89.9354     185 -89.9375
     186 -89.9415     187 -89.9365     188 -89.9397     189 -89.9388     190 -89.9337
     191 -89.9341     192 -89.9359     193 -89.9410     194 -89.9318     195 -89.9396
     196 -89.9372     197 -89.9347     198 -89.9294     199 -89.9300     200 -89.9401
     201 -89.9319     202 -89.9351     203 -89.9370     204 -89.9412     205 -89.9364
     206 -89.9399     207 -89.9382     208 -89.9334     209 -89.9340     210 -89.9359
     211 -89.9417     212 -89.9321     213 -89.9395     214 -89.9373     215 -89.9346
     216 -89.9292



 E-fermi :   1.2130     XC(G=0): -10.3006     alpha+bet : -9.3187

 Fermi energy:         1.2130159243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7132      1.00000
      2     -19.5604      1.00000
      3     -19.5586      1.00000
      4     -19.5425      1.00000
      5     -19.5415      1.00000
      6     -19.4671      1.00000
      7     -19.4670      1.00000
      8     -19.4178      1.00000
      9     -19.4145      1.00000
     10     -19.4140      1.00000
     11     -19.4126      1.00000
     12     -19.4117      1.00000
     13     -19.4116      1.00000
     14     -19.3928      1.00000
     15     -19.3926      1.00000
     16     -19.3904      1.00000
     17     -19.3903      1.00000
     18     -19.3490      1.00000
     19     -19.3490      1.00000
     20     -19.3261      1.00000
     21     -19.3259      1.00000
     22     -19.3227      1.00000
     23     -19.3225      1.00000
     24     -19.2871      1.00000
     25     -19.2870      1.00000
     26     -19.2853      1.00000
     27     -19.2851      1.00000
     28     -19.2675      1.00000
     29     -19.2673      1.00000
     30     -19.2636      1.00000
     31     -19.2622      1.00000
     32     -19.2493      1.00000
     33     -19.2461      1.00000
     34     -19.2460      1.00000
     35     -19.2442      1.00000
     36     -19.1992      1.00000
     37     -18.3714      1.00000
     38     -18.3693      1.00000
     39     -18.3686      1.00000
     40     -18.3677      1.00000
     41     -18.3672      1.00000
     42     -18.3662      1.00000
     43     -18.3044      1.00000
     44     -18.2992      1.00000
     45     -18.2990      1.00000
     46     -18.2967      1.00000
     47     -18.2965      1.00000
     48     -18.2935      1.00000
     49     -18.2934      1.00000
     50     -18.2900      1.00000
     51     -18.2899      1.00000
     52     -18.2708      1.00000
     53     -18.2706      1.00000
     54     -18.2698      1.00000
     55     -18.2696      1.00000
     56     -18.2572      1.00000
     57     -18.2564      1.00000
     58     -18.2323      1.00000
     59     -18.2321      1.00000
     60     -18.2218      1.00000
     61     -18.2209      1.00000
     62     -18.2200      1.00000
     63     -18.2194      1.00000
     64     -18.1792      1.00000
     65     -18.1790      1.00000
     66     -18.1588      1.00000
     67     -18.1587      1.00000
     68     -18.1230      1.00000
     69     -18.1221      1.00000
     70     -18.0925      1.00000
     71     -18.0920      1.00000
     72     -18.0892      1.00000
     73     -18.0892      1.00000
     74     -18.0665      1.00000
     75     -18.0664      1.00000
     76     -18.0653      1.00000
     77     -18.0652      1.00000
     78     -18.0517      1.00000
     79     -18.0366      1.00000
     80     -18.0284      1.00000
     81     -18.0280      1.00000
     82     -18.0217      1.00000
     83     -18.0217      1.00000
     84     -18.0174      1.00000
     85     -18.0168      1.00000
     86     -18.0112      1.00000
     87     -18.0103      1.00000
     88     -18.0100      1.00000
     89     -18.0092      1.00000
     90     -18.0020      1.00000
     91     -18.0019      1.00000
     92     -17.9997      1.00000
     93     -17.9996      1.00000
     94     -17.9981      1.00000
     95     -17.9979      1.00000
     96     -17.9932      1.00000
     97     -17.9921      1.00000
     98     -17.9895      1.00000
     99     -17.9880      1.00000
    100     -17.9861      1.00000
    101     -17.9859      1.00000
    102     -17.9854      1.00000
    103     -17.9787      1.00000
    104     -17.9785      1.00000
    105     -17.9770      1.00000
    106     -17.9768      1.00000
    107     -17.9766      1.00000
    108     -17.9755      1.00000
    109     -17.9741      1.00000
    110     -17.9740      1.00000
    111     -17.9722      1.00000
    112     -17.9720      1.00000
    113     -17.9617      1.00000
    114     -17.9572      1.00000
    115     -17.9530      1.00000
    116     -17.9521      1.00000
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    118     -17.9512      1.00000
    119     -17.9351      1.00000
    120     -17.9351      1.00000
    121     -17.9303      1.00000
    122     -17.9302      1.00000
    123     -17.9298      1.00000
    124     -17.9294      1.00000
    125     -17.9266      1.00000
    126     -17.9264      1.00000
    127     -17.9224      1.00000
    128     -17.9219      1.00000
    129     -17.9211      1.00000
    130     -17.9199      1.00000
    131     -17.9189      1.00000
    132     -17.9188      1.00000
    133     -17.9121      1.00000
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    135     -17.9072      1.00000
    136     -17.9031      1.00000
    137     -17.9028      1.00000
    138     -17.9000      1.00000
    139     -17.8999      1.00000
    140     -17.8936      1.00000
    141     -17.8933      1.00000
    142     -17.8900      1.00000
    143     -17.8874      1.00000
    144     -17.8541      1.00000
    145      -6.9009      1.00000
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    147      -6.8434      1.00000
    148      -6.8430      1.00000
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    150      -6.8371      1.00000
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    181      -5.7064      1.00000
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    184      -5.7058      1.00000
    185      -5.6268      1.00000
    186      -5.6259      1.00000
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    189      -5.5738      1.00000
    190      -5.5732      1.00000
    191      -5.5392      1.00000
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    203      -5.4433      1.00000
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    207      -5.4396      1.00000
    208      -5.4389      1.00000
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    210      -5.4384      1.00000
    211      -5.4380      1.00000
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    220      -5.3903      1.00000
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    225      -5.3460      1.00000
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    261      -4.9850      1.00000
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    896      12.2793      0.00000
 Fermi energy:         1.2130159243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4765      1.00000
      2     -19.3201      1.00000
      3     -19.3174      1.00000
      4     -19.3036      1.00000
      5     -19.3027      1.00000
      6     -19.2242      1.00000
      7     -19.2242      1.00000
      8     -19.1746      1.00000
      9     -19.1711      1.00000
     10     -19.1710      1.00000
     11     -19.1709      1.00000
     12     -19.1705      1.00000
     13     -19.1686      1.00000
     14     -19.1439      1.00000
     15     -19.1437      1.00000
     16     -19.1406      1.00000
     17     -19.1404      1.00000
     18     -19.1069      1.00000
     19     -19.1068      1.00000
     20     -19.0797      1.00000
     21     -19.0795      1.00000
     22     -19.0752      1.00000
     23     -19.0750      1.00000
     24     -19.0384      1.00000
     25     -19.0383      1.00000
     26     -19.0355      1.00000
     27     -19.0353      1.00000
     28     -19.0185      1.00000
     29     -19.0169      1.00000
     30     -19.0035      1.00000
     31     -18.9995      1.00000
     32     -18.9935      1.00000
     33     -18.9903      1.00000
     34     -18.9890      1.00000
     35     -18.9872      1.00000
     36     -18.9440      1.00000
     37     -18.1957      1.00000
     38     -18.1940      1.00000
     39     -18.1642      1.00000
     40     -18.1629      1.00000
     41     -18.1626      1.00000
     42     -18.1622      1.00000
     43     -18.0812      1.00000
     44     -18.0811      1.00000
     45     -18.0772      1.00000
     46     -18.0771      1.00000
     47     -18.0769      1.00000
     48     -18.0708      1.00000
     49     -18.0706      1.00000
     50     -18.0687      1.00000
     51     -18.0685      1.00000
     52     -18.0536      1.00000
     53     -18.0533      1.00000
     54     -18.0527      1.00000
     55     -18.0525      1.00000
     56     -18.0085      1.00000
     57     -18.0079      1.00000
     58     -17.9842      1.00000
     59     -17.9840      1.00000
     60     -17.9832      1.00000
     61     -17.9829      1.00000
     62     -17.9715      1.00000
     63     -17.9714      1.00000
     64     -17.9331      1.00000
     65     -17.9331      1.00000
     66     -17.9125      1.00000
     67     -17.9123      1.00000
     68     -17.8834      1.00000
     69     -17.8823      1.00000
     70     -17.8756      1.00000
     71     -17.8750      1.00000
     72     -17.8519      1.00000
     73     -17.8228      1.00000
     74     -17.8228      1.00000
     75     -17.7672      1.00000
     76     -17.7671      1.00000
     77     -17.7656      1.00000
     78     -17.7655      1.00000
     79     -17.7560      1.00000
     80     -17.7507      1.00000
     81     -17.7499      1.00000
     82     -17.7452      1.00000
     83     -17.7448      1.00000
     84     -17.7424      1.00000
     85     -17.7423      1.00000
     86     -17.7279      1.00000
     87     -17.7279      1.00000
     88     -17.7237      1.00000
     89     -17.7230      1.00000
     90     -17.7223      1.00000
     91     -17.7212      1.00000
     92     -17.7023      1.00000
     93     -17.7022      1.00000
     94     -17.6993      1.00000
     95     -17.6993      1.00000
     96     -17.6799      1.00000
     97     -17.6798      1.00000
     98     -17.6762      1.00000
     99     -17.6759      1.00000
    100     -17.6689      1.00000
    101     -17.6682      1.00000
    102     -17.6661      1.00000
    103     -17.6647      1.00000
    104     -17.6643      1.00000
    105     -17.6635      1.00000
    106     -17.6580      1.00000
    107     -17.6567      1.00000
    108     -17.6501      1.00000
    109     -17.6464      1.00000
    110     -17.6463      1.00000
    111     -17.6434      1.00000
    112     -17.6432      1.00000
    113     -17.6311      1.00000
    114     -17.6309      1.00000
    115     -17.6306      1.00000
    116     -17.6304      1.00000
    117     -17.6187      1.00000
    118     -17.6153      1.00000
    119     -17.6069      1.00000
    120     -17.6068      1.00000
    121     -17.6021      1.00000
    122     -17.6019      1.00000
    123     -17.6018      1.00000
    124     -17.6016      1.00000
    125     -17.6009      1.00000
    126     -17.6006      1.00000
    127     -17.5971      1.00000
    128     -17.5964      1.00000
    129     -17.5957      1.00000
    130     -17.5947      1.00000
    131     -17.5915      1.00000
    132     -17.5914      1.00000
    133     -17.5878      1.00000
    134     -17.5822      1.00000
    135     -17.5822      1.00000
    136     -17.5620      1.00000
    137     -17.5617      1.00000
    138     -17.5595      1.00000
    139     -17.5594      1.00000
    140     -17.5533      1.00000
    141     -17.5530      1.00000
    142     -17.5385      1.00000
    143     -17.5369      1.00000
    144     -17.5015      1.00000
    145      -6.3496      1.00000
    146      -6.3485      1.00000
    147      -6.3069      1.00000
    148      -6.2468      1.00000
    149      -6.2461      1.00000
    150      -6.2179      1.00000
    151      -6.2177      1.00000
    152      -6.1951      1.00000
    153      -6.1949      1.00000
    154      -6.1579      1.00000
    155      -6.1570      1.00000
    156      -6.1560      1.00000
    157      -6.1538      1.00000
    158      -6.1534      1.00000
    159      -6.1267      1.00000
    160      -6.1266      1.00000
    161      -6.1099      1.00000
    162      -6.1063      1.00000
    163      -6.0983      1.00000
    164      -6.0970      1.00000
    165      -6.0934      1.00000
    166      -6.0928      1.00000
    167      -6.0507      1.00000
    168      -6.0504      1.00000
    169      -6.0488      1.00000
    170      -6.0488      1.00000
    171      -6.0318      1.00000
    172      -6.0250      1.00000
    173      -6.0219      1.00000
    174      -6.0217      1.00000
    175      -6.0177      1.00000
    176      -6.0176      1.00000
    177      -5.9635      1.00000
    178      -5.9633      1.00000
    179      -5.9583      1.00000
    180      -5.9582      1.00000
    181      -4.8897      1.00000
    182      -4.8257      1.00000
    183      -4.8222      1.00000
    184      -4.7327      1.00000
    185      -4.7326      1.00000
    186      -4.7098      1.00000
    187      -4.7086      1.00000
    188      -4.7082      1.00000
    189      -4.7071      1.00000
    190      -4.7068      1.00000
    191      -4.7067      1.00000
    192      -4.7062      1.00000
    193      -4.7061      1.00000
    194      -4.6906      1.00000
    195      -4.6905      1.00000
    196      -4.6866      1.00000
    197      -4.6865      1.00000
    198      -4.6419      1.00000
    199      -4.6410      1.00000
    200      -4.6151      1.00000
    201      -4.6151      1.00000
    202      -4.6150      1.00000
    203      -4.6131      1.00000
    204      -4.5668      1.00000
    205      -4.5667      1.00000
    206      -4.5653      1.00000
    207      -4.5653      1.00000
    208      -4.5626      1.00000
    209      -4.5625      1.00000
    210      -4.5621      1.00000
    211      -4.5619      1.00000
    212      -4.5471      1.00000
    213      -4.5386      1.00000
    214      -4.5385      1.00000
    215      -4.4888      1.00000
    216      -4.4882      1.00000
    217      -4.4244      1.00000
    218      -4.4243      1.00000
    219      -4.4241      1.00000
    220      -4.4234      1.00000
    221      -4.4193      1.00000
    222      -4.4191      1.00000
    223      -4.4043      1.00000
    224      -4.4035      1.00000
    225      -4.4030      1.00000
    226      -4.4028      1.00000
    227      -4.3116      1.00000
    228      -4.3116      1.00000
    229      -4.3108      1.00000
    230      -4.3104      1.00000
    231      -4.3099      1.00000
    232      -4.3097      1.00000
    233      -4.3095      1.00000
    234      -4.3092      1.00000
    235      -4.3068      1.00000
    236      -4.3068      1.00000
    237      -4.3056      1.00000
    238      -4.3054      1.00000
    239      -4.3037      1.00000
    240      -4.3036      1.00000
    241      -4.2970      1.00000
    242      -4.2970      1.00000
    243      -4.2732      1.00000
    244      -4.2727      1.00000
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    845      11.6793      0.00000
    846      11.6882      0.00000
    847      11.6907      0.00000
    848      11.6931      0.00000
    849      11.6935      0.00000
    850      11.7442      0.00000
    851      11.7445      0.00000
    852      11.7708      0.00000
    853      11.7720      0.00000
    854      11.8006      0.00000
    855      11.8067      0.00000
    856      11.8069      0.00000
    857      11.8084      0.00000
    858      11.8087      0.00000
    859      11.8299      0.00000
    860      11.8384      0.00000
    861      11.8593      0.00000
    862      11.8599      0.00000
    863      11.8691      0.00000
    864      11.8695      0.00000
    865      11.8749      0.00000
    866      11.8764      0.00000
    867      11.9329      0.00000
    868      11.9338      0.00000
    869      11.9352      0.00000
    870      11.9374      0.00000
    871      12.0075      0.00000
    872      12.0148      0.00000
    873      12.0155      0.00000
    874      12.0559      0.00000
    875      12.0627      0.00000
    876      12.2047      0.00000
    877      12.2231      0.00000
    878      12.2267      0.00000
    879      12.2334      0.00000
    880      12.2335      0.00000
    881      12.2339      0.00000
    882      12.2340      0.00000
    883      12.2396      0.00000
    884      12.2416      0.00000
    885      12.2898      0.00000
    886      12.2899      0.00000
    887      12.4285      0.00000
    888      12.5121      0.00000
    889      12.5124      0.00000
    890      12.5269      0.00000
    891      12.5350      0.00000
    892      12.5580      0.00000
    893      12.5632      0.00000
    894      12.5659      0.00000
    895      12.6008      0.00000
    896      12.6240      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.684  -0.065  -0.101  -0.048  -0.150 -11.074  -0.063  -0.097
 -0.065 -10.959   0.034  -0.124  -0.025  -0.063 -11.341   0.033
 -0.101   0.034 -10.501   0.041   0.140  -0.097   0.033 -10.897
 -0.048  -0.124   0.041 -10.709   0.049  -0.047  -0.120   0.040
 -0.150  -0.025   0.140   0.049 -10.651  -0.145  -0.024   0.135
-11.074  -0.063  -0.097  -0.047  -0.145 -11.427  -0.060  -0.094
 -0.063 -11.341   0.033  -0.120  -0.024  -0.060 -11.685   0.032
 -0.097   0.033 -10.897   0.040   0.135  -0.094   0.032 -11.256
 -0.047  -0.120   0.040 -11.099   0.048  -0.046  -0.116   0.039
 -0.145  -0.024   0.135   0.048 -11.043  -0.140  -0.024   0.130
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.023   0.007
  0.008   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.006   0.010   0.009   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.697   0.029   0.223   0.105   0.095  -8.193   0.028   0.216
  0.029  -7.547  -0.031   0.005   0.024   0.028  -8.048  -0.030
  0.223  -0.031  -7.887  -0.008  -0.235   0.216  -0.030  -8.378
  0.105   0.005  -0.008  -7.592  -0.124   0.102   0.005  -0.008
  0.095   0.024  -0.235  -0.124  -7.706   0.092   0.024  -0.227
 -8.193   0.028   0.216   0.102   0.092  -8.648   0.027   0.208
  0.028  -8.048  -0.030   0.005   0.024   0.027  -8.507  -0.029
  0.216  -0.030  -8.378  -0.008  -0.227   0.208  -0.029  -8.827
  0.102   0.005  -0.008  -8.092  -0.120   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.120  -8.202   0.089   0.024  -0.220
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.112  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.025  -0.006
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.009
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.972  -0.273   2.061  -1.580   1.813  -9.321   0.329  -1.311   1.891  -1.200  -0.691   0.114  -0.705  -0.185  -0.979   0.107
 -0.273  10.851   0.360   0.028  -1.925   0.327  -8.545  -0.414   0.045   2.006   0.184  -0.036   0.787  -0.291  -0.034  -0.116
  2.061   0.360   9.173  -2.107  -2.461  -1.309  -0.415  -8.236   1.794   1.630   0.089  -0.065   0.004  -1.301  -0.124   0.012
 -1.580   0.028  -2.107  10.112   0.556   1.893   0.043   1.791  -8.017  -0.838  -0.503   0.047   0.032   0.517   0.745  -0.006
  1.813  -1.925  -2.461   0.556   9.945  -1.201   2.004   1.635  -0.835  -8.408   0.708  -0.077  -1.042   0.225   0.257   0.165
 -9.321   0.327  -1.309   1.893  -1.201   8.936  -0.393   0.642  -2.204   0.686   0.740  -0.141   0.719   0.169   1.081  -0.106
  0.329  -8.545  -0.415   0.043   2.004  -0.393   7.560   0.479  -0.122  -2.102  -0.190   0.042  -0.822   0.312   0.047   0.129
 -1.311  -0.414  -8.236   1.791   1.635   0.642   0.479   8.486  -1.566  -0.882  -0.102   0.062   0.025   1.424   0.032  -0.013
  1.891   0.045   1.794  -8.017  -0.835  -2.204  -0.122  -1.566   7.215   1.127   0.547  -0.075  -0.019  -0.549  -0.806   0.003
 -1.200   2.006   1.630  -0.838  -8.408   0.686  -2.102  -0.882   1.127   8.110  -0.808   0.113   1.108  -0.197  -0.347  -0.184
 -0.691   0.184   0.089  -0.503   0.708   0.740  -0.190  -0.102   0.547  -0.808   3.304  -0.617   0.079   0.039  -0.070  -0.017
  0.114  -0.036  -0.065   0.047  -0.077  -0.141   0.042   0.062  -0.075   0.113  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.705   0.787   0.004   0.032  -1.042   0.719  -0.822   0.025  -0.019   1.108   0.079  -0.018   0.625  -0.023   0.074  -0.103
 -0.185  -0.291  -1.301   0.517   0.225   0.169   0.312   1.424  -0.549  -0.197   0.039  -0.004  -0.023   0.512   0.066   0.004
 -0.979  -0.034  -0.124   0.745   0.257   1.081   0.047   0.032  -0.806  -0.347  -0.070   0.012   0.074   0.066   0.439  -0.012
  0.107  -0.116   0.012  -0.006   0.165  -0.106   0.129  -0.013   0.003  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.209  -0.056  -0.017  -0.008  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.005  -0.020  -0.119  -0.047  -0.190   0.001   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.685  -0.017   2.719  -0.249   2.493  -5.098   0.041  -2.095   0.285  -1.983   0.012  -0.037  -0.318  -0.185  -0.194   0.035
 -0.017   9.234   0.080   0.175  -0.877   0.038  -6.257  -0.086  -0.124   0.756  -0.003   0.004   0.277  -0.106  -0.060  -0.015
  2.719   0.080   5.189  -1.984  -3.038  -2.101  -0.093  -3.178   1.637   2.333  -0.078  -0.025   0.026  -0.337  -0.217   0.005
 -0.249   0.175  -1.984   8.211  -0.107   0.290  -0.125   1.630  -5.452  -0.008  -0.085  -0.040   0.014   0.277   0.207  -0.007
  2.493  -0.877  -3.038  -0.107   6.962  -1.989   0.751   2.337  -0.001  -4.515   0.055   0.067  -0.342   0.181  -0.039   0.023
 -5.098   0.038  -2.101   0.290  -1.989   3.248  -0.045   1.649  -0.246   1.570  -0.024   0.030   0.228   0.139   0.119  -0.025
  0.041  -6.257  -0.093  -0.125   0.751  -0.045   4.135   0.076   0.087  -0.611   0.006  -0.003  -0.196   0.074   0.040   0.011
 -2.095  -0.086  -3.178   1.630   2.337   1.649   0.076   1.748  -1.309  -1.835   0.059   0.016  -0.026   0.219   0.185  -0.005
  0.285  -0.124   1.637  -5.452  -0.001  -0.246   0.087  -1.309   3.529   0.020   0.045   0.029  -0.013  -0.200  -0.140   0.005
 -1.983   0.756   2.333  -0.008  -4.515   1.570  -0.611  -1.835   0.020   2.789  -0.013  -0.050   0.236  -0.141   0.047  -0.017
  0.012  -0.003  -0.078  -0.085   0.055  -0.024   0.006   0.059   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.016   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.026   0.014  -0.342   0.228  -0.196  -0.026  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.337   0.277   0.181   0.139   0.074   0.219  -0.200  -0.141   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.194  -0.060  -0.217   0.207  -0.039   0.119   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.005  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.002  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.795   6.020   7.319
    2        0.503   0.794   6.019   7.316
    3        0.503   0.794   6.019   7.316
    4        0.503   0.794   6.019   7.316
    5        0.504   0.795   6.020   7.319
    6        0.504   0.795   6.019   7.317
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.313
    9        0.503   0.794   6.019   7.315
   10        0.503   0.792   6.018   7.313
   11        0.503   0.792   6.018   7.313
   12        0.503   0.794   6.019   7.315
   13        0.503   0.794   6.019   7.316
   14        0.504   0.795   6.020   7.319
   15        0.503   0.795   6.019   7.317
   16        0.504   0.795   6.020   7.319
   17        0.503   0.794   6.019   7.316
   18        0.503   0.794   6.018   7.315
   19        0.504   0.795   6.020   7.319
   20        0.503   0.794   6.019   7.316
   21        0.503   0.794   6.018   7.315
   22        0.503   0.794   6.019   7.316
   23        0.504   0.795   6.020   7.319
   24        0.504   0.795   6.019   7.317
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.313
   27        0.503   0.794   6.019   7.315
   28        0.503   0.793   6.018   7.313
   29        0.502   0.792   6.018   7.313
   30        0.503   0.794   6.019   7.316
   31        0.503   0.794   6.019   7.316
   32        0.504   0.795   6.020   7.319
   33        0.504   0.795   6.019   7.317
   34        0.504   0.795   6.020   7.319
   35        0.503   0.794   6.019   7.316
   36        0.503   0.794   6.018   7.315
   37        1.599   3.544   0.000   5.144
   38        1.600   3.541   0.000   5.141
   39        1.599   3.543   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.562   0.000   5.160
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.141
   49        1.598   3.563   0.000   5.161
   50        1.598   3.563   0.000   5.160
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.541   0.000   5.141
   55        1.599   3.543   0.000   5.142
   56        1.600   3.542   0.000   5.141
   57        1.598   3.564   0.000   5.162
   58        1.598   3.563   0.000   5.161
   59        1.598   3.562   0.000   5.160
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.142
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.141
   65        1.598   3.563   0.000   5.161
   66        1.598   3.563   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.542   0.000   5.142
   71        1.599   3.543   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.543   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.142
   80        1.600   3.542   0.000   5.142
   81        1.598   3.562   0.000   5.160
   82        1.598   3.563   0.000   5.161
   83        1.598   3.562   0.000   5.159
   84        1.598   3.562   0.000   5.160
   85        1.599   3.543   0.000   5.142
   86        1.600   3.542   0.000   5.141
   87        1.599   3.544   0.000   5.143
   88        1.600   3.541   0.000   5.141
   89        1.598   3.563   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.562   0.000   5.160
   93        1.599   3.543   0.000   5.142
   94        1.600   3.542   0.000   5.141
   95        1.599   3.544   0.000   5.143
   96        1.600   3.541   0.000   5.141
   97        1.598   3.563   0.000   5.160
   98        1.598   3.564   0.000   5.162
   99        1.598   3.562   0.000   5.160
  100        1.598   3.562   0.000   5.160
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.545   0.000   5.144
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.160
  108        1.598   3.562   0.000   5.160
  109        1.599   3.545   0.000   5.144
  110        1.600   3.541   0.000   5.141
  111        1.599   3.543   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.562   0.000   5.160
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.141
  121        1.598   3.563   0.000   5.161
  122        1.598   3.563   0.000   5.160
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.541   0.000   5.141
  127        1.599   3.543   0.000   5.142
  128        1.600   3.542   0.000   5.141
  129        1.598   3.564   0.000   5.162
  130        1.598   3.563   0.000   5.160
  131        1.598   3.562   0.000   5.160
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.142
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.141
  137        1.598   3.563   0.000   5.161
  138        1.598   3.563   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.159
  141        1.599   3.543   0.000   5.143
  142        1.600   3.542   0.000   5.142
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.543   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.142
  152        1.600   3.542   0.000   5.142
  153        1.598   3.562   0.000   5.160
  154        1.598   3.563   0.000   5.161
  155        1.598   3.562   0.000   5.159
  156        1.598   3.562   0.000   5.160
  157        1.599   3.543   0.000   5.142
  158        1.600   3.542   0.000   5.141
  159        1.599   3.544   0.000   5.143
  160        1.600   3.541   0.000   5.141
  161        1.598   3.563   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.562   0.000   5.160
  165        1.599   3.543   0.000   5.143
  166        1.600   3.542   0.000   5.141
  167        1.599   3.544   0.000   5.143
  168        1.600   3.541   0.000   5.141
  169        1.598   3.563   0.000   5.160
  170        1.598   3.564   0.000   5.162
  171        1.598   3.562   0.000   5.160
  172        1.598   3.562   0.000   5.160
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.545   0.000   5.144
  176        1.600   3.542   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.562   0.000   5.160
  181        0.659   1.022   0.000   1.681
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.681
  184        0.659   1.022   0.000   1.681
  185        0.659   1.020   0.000   1.679
  186        0.659   1.020   0.000   1.679
  187        0.659   1.021   0.000   1.680
  188        0.659   1.020   0.000   1.679
  189        0.659   1.021   0.000   1.680
  190        0.659   1.022   0.000   1.681
  191        0.659   1.022   0.000   1.681
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.679
  194        0.659   1.021   0.000   1.681
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.022   0.000   1.681
  198        0.659   1.022   0.000   1.682
  199        0.659   1.022   0.000   1.681
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.681
  202        0.659   1.022   0.000   1.681
  203        0.659   1.020   0.000   1.679
  204        0.659   1.020   0.000   1.679
  205        0.659   1.021   0.000   1.680
  206        0.659   1.020   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.022   0.000   1.681
  209        0.659   1.022   0.000   1.681
  210        0.659   1.021   0.000   1.680
  211        0.659   1.020   0.000   1.679
  212        0.659   1.021   0.000   1.681
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.022   0.000   1.681
  216        0.659   1.022   0.000   1.682
--------------------------------------------------
tot        272.048 576.898 216.6771065.624



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.214   3.303
    2        0.021   0.069   3.216   3.306
    3        0.021   0.069   3.216   3.305
    4        0.021   0.069   3.215   3.304
    5        0.021   0.069   3.213   3.303
    6        0.021   0.069   3.215   3.304
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.217   3.306
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.217   3.306
   11        0.021   0.069   3.217   3.307
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.213   3.303
   15        0.021   0.069   3.215   3.305
   16        0.021   0.069   3.214   3.303
   17        0.021   0.069   3.216   3.306
   18        0.021   0.069   3.216   3.305
   19        0.021   0.069   3.214   3.303
   20        0.021   0.069   3.216   3.306
   21        0.021   0.069   3.216   3.305
   22        0.021   0.069   3.215   3.304
   23        0.021   0.069   3.214   3.303
   24        0.021   0.069   3.215   3.304
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.217   3.307
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.217   3.306
   29        0.021   0.069   3.217   3.307
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.213   3.303
   33        0.021   0.069   3.215   3.305
   34        0.021   0.069   3.214   3.303
   35        0.021   0.069   3.216   3.306
   36        0.021   0.069   3.216   3.305
   37        0.006   0.138   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.054
   43        0.012   0.131   0.000   0.143
   44        0.012   0.131   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.046   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.118   0.000   0.124
   55        0.006   0.136   0.000   0.142
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.118   0.000   0.124
   89        0.009   0.045   0.000   0.053
   90        0.009   0.046   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.054
   98        0.009   0.045   0.000   0.054
   99        0.012   0.131   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.137   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.054
  115        0.012   0.131   0.000   0.143
  116        0.012   0.131   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.046   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.118   0.000   0.124
  127        0.006   0.136   0.000   0.142
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.118   0.000   0.124
  161        0.009   0.045   0.000   0.053
  162        0.009   0.046   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.054
  170        0.009   0.045   0.000   0.054
  171        0.012   0.131   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.137   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.296  18.870 115.749 136.916

    CHARGE:  cpu time      0.1326: real time      0.1327
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0146: real time      1.0153
    STRESS:  cpu time      7.4059: real time      7.4105
    FORCOR:  cpu time      1.1218: real time      1.1227
    FORHAR:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3260.09161  3260.09161  3260.09161
  Ewald  -23392.70130-17313.09079-19325.62089    -0.34864     0.10920  1373.60617
  Hartree  8101.17409 10874.49314 10178.01743    -0.23935     0.03212   655.18016
  E(xc)   -6626.99902 -6634.69112 -6631.67801    -0.00033     0.00100     2.58851
  Local   -3724.07659-12450.48103 -9787.69444     0.59354    -0.14101 -2067.11439
  n-local -2854.41693 -2776.69799 -2807.13443    -0.00707    -0.00579     1.68584
  augment  2455.14104  2406.52820  2426.22461    -0.00236    -0.00184    -4.61990
  Kinetic 22783.46881 22636.04454 22689.42782     0.00594    -0.00761    37.72188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.68171     2.19657     1.63370     0.00173    -0.01394    -0.95173
  in kB       1.00441     1.31192     0.97573     0.00103    -0.00832    -0.56843
  external pressure =        1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2682.56
      direct lattice vectors                 reciprocal lattice vectors
    11.344044878  0.000009334  0.464667839     0.088286319 -0.000000005 -0.003279694
     0.000005181 16.153174703  0.000115783    -0.000000033  0.061907335 -0.000000446
     0.544659857  0.000105980 14.661738630    -0.002798018 -0.000000489  0.068308677

  length of vectors
    11.353557609 16.153174703 14.671851759     0.088347216  0.061907335  0.068365958


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.326E+02 0.189E+02 0.184E+02   0.307E+02 -.183E+02 -.179E+02   0.208E+01 -.560E+00 -.496E+00   0.635E-02 0.239E-01 0.596E-02
   -.330E+02 -.161E+02 0.185E+02   0.311E+02 0.156E+02 -.181E+02   0.204E+01 0.503E+00 -.426E+00   0.189E-02 -.259E-01 0.109E-01
   -.327E+02 0.188E+02 0.183E+02   0.307E+02 -.183E+02 -.179E+02   0.210E+01 -.557E+00 -.504E+00   -.207E-02 0.223E-01 0.121E-01
   -.330E+02 -.160E+02 0.184E+02   0.311E+02 0.155E+02 -.180E+02   0.204E+01 0.510E+00 -.428E+00   0.434E-02 -.258E-01 0.104E-01
   -.326E+02 0.189E+02 0.181E+02   0.306E+02 -.184E+02 -.176E+02   0.208E+01 -.558E+00 -.493E+00   -.206E-02 0.246E-01 0.843E-02
   -.332E+02 -.161E+02 0.186E+02   0.312E+02 0.156E+02 -.182E+02   0.205E+01 0.514E+00 -.436E+00   0.456E-02 -.253E-01 0.105E-01
   -.329E+02 0.162E+02 0.188E+02   0.310E+02 -.157E+02 -.183E+02   0.208E+01 -.564E+00 -.479E+00   -.130E-02 0.292E-01 0.201E-02
   -.326E+02 -.163E+02 0.189E+02   0.306E+02 0.158E+02 -.185E+02   0.206E+01 0.565E+00 -.479E+00   0.548E-02 -.314E-01 0.580E-02
   -.325E+02 0.160E+02 0.191E+02   0.306E+02 -.154E+02 -.187E+02   0.207E+01 -.559E+00 -.484E+00   0.193E-02 0.280E-01 0.760E-02
   -.328E+02 -.164E+02 0.188E+02   0.309E+02 0.158E+02 -.183E+02   0.208E+01 0.564E+00 -.480E+00   -.131E-02 -.301E-01 0.338E-02
   -.326E+02 0.162E+02 0.189E+02   0.307E+02 -.157E+02 -.185E+02   0.207E+01 -.567E+00 -.481E+00   0.391E-02 0.316E-01 0.702E-02
   -.325E+02 -.161E+02 0.190E+02   0.306E+02 0.156E+02 -.186E+02   0.207E+01 0.557E+00 -.483E+00   0.207E-02 -.261E-01 0.876E-02
   -.330E+02 0.161E+02 0.184E+02   0.311E+02 -.156E+02 -.180E+02   0.204E+01 -.511E+00 -.427E+00   0.612E-02 0.274E-01 0.118E-01
   -.326E+02 -.189E+02 0.181E+02   0.307E+02 0.184E+02 -.176E+02   0.208E+01 0.557E+00 -.493E+00   -.201E-02 -.238E-01 0.804E-02
   -.332E+02 0.162E+02 0.186E+02   0.312E+02 -.157E+02 -.182E+02   0.205E+01 -.514E+00 -.433E+00   0.379E-02 0.259E-01 0.903E-02
   -.327E+02 -.189E+02 0.184E+02   0.307E+02 0.183E+02 -.180E+02   0.208E+01 0.560E+00 -.498E+00   0.642E-02 -.237E-01 0.721E-02
   -.329E+02 0.162E+02 0.185E+02   0.310E+02 -.157E+02 -.181E+02   0.204E+01 -.500E+00 -.424E+00   0.137E-02 0.240E-01 0.919E-02
   -.327E+02 -.187E+02 0.183E+02   0.308E+02 0.182E+02 -.178E+02   0.209E+01 0.556E+00 -.505E+00   -.101E-02 -.227E-01 0.136E-01
   -.326E+02 0.188E+02 0.184E+02   0.307E+02 -.183E+02 -.179E+02   0.208E+01 -.560E+00 -.497E+00   0.586E-02 0.233E-01 0.670E-02
   -.330E+02 -.161E+02 0.185E+02   0.311E+02 0.156E+02 -.181E+02   0.204E+01 0.503E+00 -.426E+00   0.117E-02 -.257E-01 0.990E-02
   -.327E+02 0.188E+02 0.183E+02   0.307E+02 -.183E+02 -.179E+02   0.210E+01 -.557E+00 -.503E+00   -.281E-02 0.225E-01 0.111E-01
   -.331E+02 -.160E+02 0.184E+02   0.311E+02 0.155E+02 -.180E+02   0.204E+01 0.509E+00 -.428E+00   0.395E-02 -.261E-01 0.116E-01
   -.326E+02 0.189E+02 0.181E+02   0.306E+02 -.184E+02 -.176E+02   0.208E+01 -.557E+00 -.494E+00   -.111E-02 0.235E-01 0.940E-02
   -.332E+02 -.161E+02 0.185E+02   0.313E+02 0.156E+02 -.181E+02   0.205E+01 0.513E+00 -.434E+00   0.322E-02 -.250E-01 0.887E-02
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 -----------------------------------------------------------------------------------------------
   -.112E+03 0.183E-01 0.111E+03   0.474E-12 -.544E-12 -.111E-11   0.112E+03 -.492E-01 -.116E+03   -.303E+00 0.128E-01 0.676E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58977      3.62365      2.21554         0.002449      0.006562     -0.011826
      4.51204      1.76425      4.77974         0.011991     -0.031508      0.002498
      1.77073      3.62264      7.10177         0.014529      0.006857      0.002699
      4.69281      1.76382      9.66616         0.009606     -0.017884      0.018388
      1.95233      3.62416     11.98883         0.019975     -0.003288      0.012774
      4.87583      1.76523     14.55425        -0.010431     -0.020881      0.005851
      1.58643      9.00282      2.21514         0.022038      0.021091      0.018702
      4.51335      7.15021      4.77659         0.000515     -0.015474      0.004529
      1.76799      9.00182      7.10332         0.015846      0.035993      0.000011
      4.69479      7.15043      9.66223         0.018576     -0.020470      0.018084
      1.94980      9.00296     11.99119         0.001018      0.015173      0.006539
      4.87618      7.15138     14.55031         0.019866     -0.037963      0.001807
      1.58451     14.38969      2.21946         0.008404      0.013290      0.016464
      4.51601     12.52913      4.77433         0.021974      0.000716      0.012035
      1.76743     14.38830      7.10746        -0.008795      0.019351      0.008200
      4.69835     12.52954      9.66281        -0.000401     -0.007764     -0.012488
      1.94828     14.38912     11.99468         0.013539      0.035953      0.002306
      4.87905     12.53058     14.54883         0.017801     -0.005308      0.003737
      7.26175      3.62364      2.44792         0.002732      0.007164     -0.012846
     10.18403      1.76427      5.01205         0.013334     -0.032602      0.003056
      7.44274      3.62267      7.33409         0.015837      0.006299      0.004392
     10.36479      1.76384      9.89855         0.010838     -0.018351      0.017402
      7.62435      3.62419     12.22113         0.019475     -0.003426      0.012968
     10.54773      1.76524     14.78654        -0.007076     -0.022144      0.007376
      7.25841      9.00282      2.44747         0.023635      0.021198      0.018759
     10.18533      7.15027      5.00890         0.003364     -0.018170      0.003861
      7.43998      9.00179      7.33567         0.017518      0.037437     -0.001166
     10.36675      7.15039      9.89464         0.020496     -0.019979      0.016554
      7.62176      9.00300     12.22356         0.002346      0.015804      0.004733
     10.54815      7.15136     14.78266         0.019644     -0.036461      0.000197
      7.25648     14.38963      2.45184         0.009447      0.014814      0.016137
     10.18808     12.52913      5.00664         0.021644      0.000770      0.013761
      7.43948     14.38838      7.33980        -0.009445      0.016820      0.007664
     10.37036     12.52957      9.89517        -0.000310     -0.008393     -0.013731
      7.62028     14.38915     12.22709         0.014326      0.036410      0.002131
     10.55101     12.53060     14.78120         0.020208     -0.006394      0.002237
      1.49574      3.73153      3.99401         0.019308     -0.010700      0.002647
      1.58129      1.88684      1.84040         0.014803     -0.009686      0.002814
      4.23982      1.65018      1.67019        -0.009982     -0.000802      0.001727
      4.51441      3.50179      4.40712        -0.013103     -0.004982     -0.009498
     11.33853      0.49916      4.62647        -0.015506      0.017480     -0.000971
      2.74959      4.88352      1.83191        -0.000297      0.008827     -0.007864
      0.13076      4.22359      1.37744        -0.008738      0.004946      0.000546
      3.04872      1.17899      3.93618        -0.001490     -0.003765      0.013878
      1.67507      3.72879      8.88097         0.011755     -0.008079     -0.006775
      1.76447      1.88551      6.72560        -0.002503      0.011933     -0.003814
      4.42169      1.64824      6.55752         0.007864      0.006869     -0.008407
      4.69307      3.50179      9.29624         0.004060      0.004805     -0.003688
     11.51864      0.49875      9.51246        -0.010848      0.022580     -0.009192
      2.93080      4.88387      6.72035        -0.015705     -0.018386     -0.009609
      0.31139      4.22249      6.26415        -0.002270      0.002205      0.023845
      3.22919      1.18030      8.82262         0.000233     -0.006221      0.030805
      1.85909      3.73091     13.76793        -0.014177      0.003352      0.008279
      1.94566      1.88727     11.61350         0.022165     -0.014897      0.002707
      4.60484      1.64866     11.44454        -0.021659     -0.004011     -0.003457
      4.87606      3.50230     14.18232         0.018705      0.024959     -0.001330
     11.70046      0.49957     14.40149        -0.002008      0.041912     -0.017591
      3.11237      4.88401     11.60621        -0.000387      0.004174     -0.010750
      0.49361      4.22327     11.15175        -0.020940      0.009372      0.012677
      3.41137      1.18119     13.71118         0.002122     -0.007132      0.004547
      1.49295      9.10651      3.99510        -0.004186     -0.006669     -0.010713
      1.58093      7.26455      1.84510         0.014958      0.005298     -0.005855
      4.23835      7.04642      1.66760        -0.014969      0.002901      0.010105
      4.50787      8.88861      4.40511         0.004214     -0.020061     -0.006376
     11.34500      5.88780      4.62688        -0.026045      0.052405     -0.013937
      2.74557     10.26624      1.83346        -0.028233     -0.044938     -0.010252
      0.12687      9.60309      1.37706        -0.005233      0.008195      0.031549
      3.05395      6.54955      3.93657         0.008622     -0.004724      0.018375
      1.67465      9.10669      8.88232        -0.011890     -0.003316      0.009088
      1.76175      7.26398      6.73383        -0.011454      0.007675     -0.015411
      4.41789      7.04626      6.55623         0.007809      0.014143     -0.013169
      4.68940      8.88892      9.29198         0.010073     -0.014150     -0.006407
     11.52610      5.88705      9.51268        -0.030828      0.046655     -0.007612
      2.92812     10.26403      6.72126        -0.025152     -0.024716     -0.007679
      0.30940      9.60290      6.26349        -0.000053      0.006342      0.020129
      3.23502      6.54976      8.82414         0.000847     -0.005637      0.036367
      1.85422      9.10689     13.77091         0.007317     -0.014155     -0.014747
      1.94426      7.26446     11.62001         0.002566      0.022769     -0.006661
      4.60115      7.04665     11.44236        -0.001328      0.008267     -0.016273
      4.86998      8.88915     14.18068        -0.010567     -0.005785     -0.014289
     11.70858      5.88935     14.40053        -0.025804      0.025173     -0.006327
      3.10930     10.26563     11.60941        -0.026176     -0.055099     -0.016116
      0.49023      9.60320     11.15117         0.009677      0.004809      0.020944
      3.41785      6.54991     13.71062        -0.002715     -0.007287      0.020212
      1.49634     14.50447      3.99780        -0.020748      0.004418     -0.003092
      1.58493     12.65162      1.84926         0.004853     -0.002096     -0.002733
      4.23901     12.42429      1.66645         0.012008      0.007828     -0.009921
      4.50933     14.26601      4.39915         0.021171      0.015264      0.002557
     11.34819     11.26926      4.62405        -0.000718     -0.007367     -0.009682
      2.73855     15.65452      1.83362        -0.008852     -0.017793     -0.008642
      0.12100     14.97353      1.37577         0.001288      0.006079      0.031875
      3.05741     11.93004      3.93712        -0.021285     -0.009776      0.012367
      1.67619     14.50327      8.88524        -0.011493      0.001143     -0.000613
      1.76765     12.65110      6.73565         0.019107     -0.023298     -0.001035
      4.42279     12.42236      6.55341        -0.013565     -0.002616      0.008275
      4.68965     14.26639      9.28788         0.014891      0.009377      0.002180
     11.52993     11.26964      9.51149         0.002178     -0.009150     -0.008530
      2.92041     15.65372      6.72246        -0.001685     -0.037441     -0.017157
      0.30320     14.97268      6.26430         0.001672      0.006775      0.006355
      3.23921     11.92959      8.82467        -0.006618     -0.004298      0.000999
      1.85802     14.50506     13.77246         0.005184     -0.005451     -0.007770
      1.95083     12.65173     11.62181        -0.011897      0.001872     -0.009161
      4.60419     12.42170     11.44131         0.021656      0.011672      0.000837
      4.87288     14.26796     14.17292        -0.003317     -0.016745     -0.003170
     11.71126     11.26926     14.39949        -0.019329      0.019890     -0.007259
      3.10308     15.65402     11.60914        -0.016004     -0.013155      0.000390
      0.48515     14.97504     11.15109        -0.001728      0.003308      0.012036
      3.41967     11.93092     13.71123        -0.001712     -0.002105      0.026019
      7.16772      3.73151      4.22636         0.019688     -0.010469      0.003035
      7.25326      1.88681      2.07280         0.014285     -0.009088      0.002399
      9.91185      1.65018      1.90247        -0.012574     -0.001989      0.003038
     10.18637      3.50176      4.63936        -0.010829     -0.002991     -0.008653
      5.66652      0.49916      4.39414        -0.015065      0.016573     -0.000995
      8.42160      4.88350      2.06426        -0.000306      0.009988     -0.007053
      5.80280      4.22359      1.60974        -0.008627      0.004883      0.002013
      8.72072      1.17899      4.16856        -0.002244     -0.004226      0.011632
      7.34707      3.72881      9.11341         0.013366     -0.008739     -0.010080
      7.43655      1.88544      6.95795        -0.004472      0.015224     -0.004115
     10.09372      1.64828      6.78981         0.006348      0.006040     -0.007553
     10.36506      3.50181      9.52855         0.005201      0.004708     -0.003033
      5.84658      0.49875      9.28009        -0.009546      0.021547     -0.009373
      8.60290      4.88395      6.95270        -0.017255     -0.021920     -0.009841
      5.98340      4.22252      6.49648        -0.001644      0.002070      0.025690
      8.90125      1.18034      9.05491         0.000177     -0.006379      0.033178
      7.53108      3.73094     14.00029        -0.012744      0.002651      0.006435
      7.61771      1.88726     11.84578         0.021744     -0.013571      0.002939
     10.27683      1.64869     11.67690        -0.020356     -0.003420     -0.003190
     10.54806      3.50228     14.41467         0.019439      0.026481     -0.001369
      6.02852      0.49961     14.16925        -0.001083      0.039703     -0.017501
      8.78439      4.88407     11.83850        -0.000705      0.003860     -0.010117
      6.16560      4.22332     11.38408        -0.020490      0.009138      0.013008
      9.08337      1.18125     13.94347         0.000720     -0.007314      0.007121
      7.16495      9.10651      4.22745        -0.003556     -0.007023     -0.011925
      7.25296      7.26448      2.07742         0.014073      0.007298     -0.005984
      9.91037      7.04643      1.89987        -0.015089      0.002617      0.012197
     10.17992      8.88862      4.63742         0.004009     -0.019214     -0.006670
      5.67295      5.88783      4.39462        -0.024260      0.050521     -0.014585
      8.41769     10.26627      2.06582        -0.029890     -0.048363     -0.010512
      5.79892      9.60314      1.60936        -0.005324      0.008048      0.033693
      8.72597      6.54963      4.16889         0.008038     -0.005068      0.018683
      7.34662      9.10674      9.11463        -0.010032     -0.004457      0.008958
      7.43382      7.26396      6.96617        -0.012159      0.007884     -0.015502
     10.08987      7.04624      6.78848         0.009639      0.015087     -0.012856
     10.36138      8.88888      9.52432         0.011963     -0.013023     -0.005605
      5.85406      5.88704      9.28037        -0.030499      0.047323     -0.008472
      8.60020     10.26403      6.95356        -0.026409     -0.023813     -0.006242
      5.98147      9.60288      6.49581        -0.000918      0.006668      0.018979
      8.90712      6.54977      9.05644        -0.000219     -0.005889      0.036816
      7.52620      9.10690     14.00328         0.008503     -0.014617     -0.015301
      7.61629      7.26440     11.85234         0.001637      0.025575     -0.006233
     10.27310      7.04664     11.67467        -0.000445      0.008477     -0.014310
     10.54199      8.88917     14.41297        -0.010016     -0.006235     -0.013971
      6.03655      5.88929     14.16820        -0.026243      0.027740     -0.006956
      8.78135     10.26573     11.84169        -0.028166     -0.058540     -0.015385
      6.16220      9.60320     11.38344         0.010829      0.004141      0.023466
      9.08989      6.54993     13.94302        -0.004268     -0.007996      0.019535
      7.16837     14.50444      4.23016        -0.020911      0.004461     -0.002339
      7.25697     12.65160      2.08169         0.003586     -0.002379     -0.003636
      9.91103     12.42433      1.89871         0.011355      0.007565     -0.007010
     10.18139     14.26605      4.63151         0.020082      0.013985      0.002073
      5.67614     11.26920      4.39169        -0.001670     -0.003843     -0.010172
      8.41051     15.65451      2.06599        -0.009109     -0.019115     -0.008966
      5.79301     14.97347      1.60814         0.001088      0.006031      0.033744
      8.72945     11.92999      4.16956        -0.021517     -0.009910      0.007555
      7.34819     14.50326      9.11757        -0.010686      0.001121     -0.000285
      7.43964     12.65115      6.96794         0.020300     -0.023152     -0.000200
     10.09486     12.42244      6.78579        -0.014837     -0.003238      0.007826
     10.36165     14.26630      9.52014         0.016162      0.012619      0.002431
      5.85796     11.26953      9.27920         0.000687     -0.004331     -0.009561
      8.59243     15.65376      6.95480        -0.001043     -0.038205     -0.017748
      5.97521     14.97266      6.49672         0.000736      0.007387      0.001972
      8.91127     11.92963      9.05705        -0.008166     -0.004846     -0.000984
      7.53005     14.50511     14.00493         0.006790     -0.006216     -0.009297
      7.62285     12.65173     11.85419        -0.011772      0.003251     -0.008725
     10.27619     12.42170     11.67355         0.022101      0.012061      0.003320
     10.54485     14.26792     14.40525        -0.003034     -0.015495     -0.003320
      6.03922     11.26919     14.16715        -0.019056      0.021102     -0.008023
      8.77513     15.65410     11.84151        -0.016866     -0.014744      0.000720
      6.15721     14.97509     11.38343        -0.001433      0.003245      0.012211
      9.09174     11.93090     13.94357        -0.002650     -0.002242      0.026317
     11.48828      4.35817      5.13240        -0.007947     -0.015622      0.005486
      2.88183      1.03095      2.34085         0.009843      0.015787     -0.005051
     11.66878      4.35762     10.02004        -0.012462     -0.016370     -0.011270
      3.06379      1.02987      7.22781         0.004630      0.030626     -0.002422
     11.85132      4.35926     14.90694         0.002210     -0.025548     -0.003344
      3.24573      1.03124     12.11570         0.010993      0.013730     -0.008187
     11.48609      9.73879      5.13192         0.002527     -0.001695     -0.012753
      2.88724      6.41393      2.34012         0.001681      0.014138     -0.012379
     11.66771      9.73919     10.01948        -0.000466     -0.011487     -0.012943
      3.06734      6.41401      7.22833         0.009604     -0.008020     -0.019147
     11.84761      9.73907     14.90766         0.011292      0.007569     -0.021765
      3.25037      6.41424     12.11439         0.001952      0.005873     -0.012630
     11.48136     15.12221      5.13353         0.011941     -0.018055     -0.007842
      2.88853     11.79562      2.34071        -0.013352      0.019132     -0.009945
     11.66208     15.12259     10.02033         0.011603     -0.020245     -0.001326
      3.07094     11.79409      7.22773         0.001897      0.026304     -0.001276
     11.84410     15.12369     14.90737         0.007486     -0.036473     -0.002902
      3.25265     11.79517     12.11482        -0.009944      0.017952      0.006530
      5.81625      4.35817      4.90009        -0.006719     -0.014727      0.005020
      8.55376      1.03091      2.57319         0.013362      0.017686     -0.003998
      5.99674      4.35763      9.78767        -0.012628     -0.016758     -0.009011
      8.73579      1.02984      7.46019         0.007928      0.032703     -0.005280
      6.17930      4.35927     14.67458         0.001993     -0.026524     -0.002776
      8.91777      1.03130     12.34811         0.009312      0.012313     -0.012008
      5.81405      9.73882      4.89954         0.002051     -0.004606     -0.010614
      8.55928      6.41397      2.57248         0.001827      0.011455     -0.013952
      5.99569      9.73917      9.78712        -0.000268     -0.012067     -0.012052
      8.73942      6.41404      7.46067         0.008335     -0.007869     -0.019179
      6.17560      9.73907     14.67535         0.010447      0.006986     -0.022605
      8.92237      6.41428     12.34681         0.003093      0.004760     -0.012591
      5.80933     15.12219      4.90115         0.011623     -0.018576     -0.003972
      8.56055     11.79561      2.57300        -0.011066      0.020204     -0.004161
      5.99009     15.12259      9.78799         0.011544     -0.019414     -0.000331
      8.74298     11.79417      7.46009         0.001959      0.024558     -0.002182
      6.17212     15.12367     14.67513         0.005860     -0.034662     -0.004711
      8.92471     11.79522     12.34720        -0.010922      0.017505      0.004835
 -----------------------------------------------------------------------------------
    total drift:                                0.007284     -0.018098     -4.302489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15089219 eV

  energy  without entropy=    -2068.15089219  energy(sigma->0) =    -2068.15089219

 d Force = 0.1693075E-03[-0.374E-03, 0.712E-03]  d Energy = 0.5188991E-03-0.350E-03
 d Force =-0.4616447E+01[-0.462E+01,-0.461E+01]  d Ewald  =-0.3863559E+01-0.753E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8765: real time      2.8778


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0854
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23618.31 KBytes
  max/ min on nodes  :       5904.70       5904.39

    ORTHCH:  cpu time      0.9692: real time      0.9698
     LOOP+:  cpu time     76.5969: real time     76.7450


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1090: real time      1.1094
    SETDIJ:  cpu time      1.7495: real time      1.7501
     EDDAV:  cpu time     12.9855: real time     12.9961
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3722: real time      0.3725
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.2185: real time     16.2304

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.7507663E-03  (-0.7378514E-01)
 number of electron    1296.0000032 magnetization     144.0000015
 augmentation part      230.4578003 magnetization     100.9390312

 Broyden mixing:
  rms(total) = 0.45961E-01    rms(broyden)= 0.45876E-01
  rms(prec ) = 0.47361E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.13046680
  Ewald energy   TEWEN  =    -60018.91554891
  -Hartree energ DENC   =    -29155.28537557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.10250029
  PAW double counting   =    190333.66472035  -191208.62808073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7958.52086146
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15014466 eV

  energy without entropy =    -2068.15014466  energy(sigma->0) =    -2068.15014466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1213: real time      1.1382
    SETDIJ:  cpu time      1.7649: real time      1.7659
    EDDIAG:  cpu time      2.4988: real time      2.5007
  RMM-DIIS:  cpu time      8.4734: real time      8.4809
    ORTHCH:  cpu time      0.7693: real time      0.7694
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3644: real time      0.3650
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9942: real time     15.0222

 eigenvalue-minimisations  :  3596
 total energy-change (2. order) :-0.1706005E-02  (-0.1610461E-02)
 number of electron    1296.0000032 magnetization     144.0000015
 augmentation part      230.4080780 magnetization     100.9536831

 Broyden mixing:
  rms(total) = 0.32057E-01    rms(broyden)= 0.32032E-01
  rms(prec ) = 0.32872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.13046680
  Ewald energy   TEWEN  =    -60018.91554891
  -Hartree energ DENC   =    -29159.92627463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.38726077
  PAW double counting   =    190274.56909360  -191149.73753835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7953.96134451
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15185067 eV

  energy without entropy =    -2068.15185067  energy(sigma->0) =    -2068.15185067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1288: real time      1.1386
    SETDIJ:  cpu time      1.7603: real time      1.7611
    EDDIAG:  cpu time      2.4688: real time      2.4705
  RMM-DIIS:  cpu time      8.6588: real time      8.6658
    ORTHCH:  cpu time      0.7746: real time      0.7753
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4308: real time      0.4309
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     15.2246: real time     15.2446

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.8977975E-03  (-0.3507770E-03)
 number of electron    1296.0000032 magnetization     144.0000015
 augmentation part      230.4370983 magnetization     100.9410728

 Broyden mixing:
  rms(total) = 0.23094E-01    rms(broyden)= 0.23065E-01
  rms(prec ) = 0.23759E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.7131  0.3933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.13046680
  Ewald energy   TEWEN  =    -60018.91554891
  -Hartree energ DENC   =    -29160.94789872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.50040929
  PAW double counting   =    190259.71653565  -191134.73196290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7953.20678425
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15274846 eV

  energy without entropy =    -2068.15274846  energy(sigma->0) =    -2068.15274846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1372: real time      1.1536
    SETDIJ:  cpu time      1.7567: real time      1.7575
    EDDIAG:  cpu time      2.4279: real time      2.4295
  RMM-DIIS:  cpu time      8.1480: real time      8.1562
    ORTHCH:  cpu time      0.7711: real time      0.7711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3574: real time      0.3582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.6007: real time     14.6286

 eigenvalue-minimisations  :  3425
 total energy-change (2. order) :-0.1049632E-03  (-0.8026926E-04)
 number of electron    1296.0000032 magnetization     144.0000015
 augmentation part      230.4066707 magnetization     100.9459793

 Broyden mixing:
  rms(total) = 0.14281E-01    rms(broyden)= 0.14240E-01
  rms(prec ) = 0.14587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  1.1647  0.6682  0.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.13046680
  Ewald energy   TEWEN  =    -60018.91554891
  -Hartree energ DENC   =    -29161.64511947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.45877411
  PAW double counting   =    190253.48481922  -191128.59228896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7952.37599078
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15285343 eV

  energy without entropy =    -2068.15285343  energy(sigma->0) =    -2068.15285343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1216: real time      1.1395
    SETDIJ:  cpu time      1.7503: real time      1.7512
    EDDIAG:  cpu time      2.4191: real time      2.4205
  RMM-DIIS:  cpu time      7.1344: real time      7.1405
    ORTHCH:  cpu time      0.7395: real time      0.7403
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     13.1656: real time     13.1926

 eigenvalue-minimisations  :  2743
 total energy-change (2. order) :-0.6115375E-04  (-0.2985301E-04)
 number of electron    1296.0000032 magnetization     144.0000015
 augmentation part      230.4066707 magnetization     100.9459793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3259.13046680
  Ewald energy   TEWEN  =    -60018.91554891
  -Hartree energ DENC   =    -29161.93374351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.49745109
  PAW double counting   =    190248.65699314  -191123.73516834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7952.15539941
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15291458 eV

  energy without entropy =    -2068.15291458  energy(sigma->0) =    -2068.15291458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7185       2 -54.7194       3 -54.7185       4 -54.7199       5 -54.7171
       6 -54.7197       7 -54.7178       8 -54.7177       9 -54.7179      10 -54.7178
      11 -54.7177      12 -54.7178      13 -54.7196      14 -54.7171      15 -54.7195
      16 -54.7185      17 -54.7185      18 -54.7184      19 -54.7186      20 -54.7191
      21 -54.7187      22 -54.7199      23 -54.7171      24 -54.7197      25 -54.7180
      26 -54.7177      27 -54.7178      28 -54.7177      29 -54.7177      30 -54.7178
      31 -54.7198      32 -54.7168      33 -54.7196      34 -54.7183      35 -54.7185
      36 -54.7182      37 -76.9929      38 -76.9762      39 -77.0009      40 -76.9670
      41 -77.2608      42 -77.2591      43 -76.9047      44 -76.9004      45 -76.9930
      46 -76.9762      47 -76.9988      48 -76.9674      49 -77.2601      50 -77.2579
      51 -76.9059      52 -76.9014      53 -76.9916      54 -76.9751      55 -76.9984
      56 -76.9700      57 -77.2636      58 -77.2583      59 -76.9077      60 -76.8999
      61 -76.9910      62 -76.9725      63 -76.9948      64 -76.9712      65 -77.2512
      66 -77.2492      67 -76.9013      68 -76.8987      69 -76.9948      70 -76.9751
      71 -76.9915      72 -76.9715      73 -77.2489      74 -77.2502      75 -76.9001
      76 -76.9004      77 -76.9913      78 -76.9711      79 -76.9905      80 -76.9755
      81 -77.2500      82 -77.2512      83 -76.8988      84 -76.9005      85 -76.9984
      86 -76.9665      87 -76.9925      88 -76.9752      89 -77.2577      90 -77.2604
      91 -76.9004      92 -76.9076      93 -77.0003      94 -76.9695      95 -76.9914
      96 -76.9762      97 -77.2591      98 -77.2636      99 -76.8999     100 -76.9040
     101 -76.9978     102 -76.9668     103 -76.9932     104 -76.9753     105 -77.2564
     106 -77.2602     107 -76.8993     108 -76.9052     109 -76.9932     110 -76.9763
     111 -77.0009     112 -76.9669     113 -77.2613     114 -77.2590     115 -76.9046
     116 -76.9003     117 -76.9927     118 -76.9761     119 -76.9983     120 -76.9674
     121 -77.2604     122 -77.2579     123 -76.9061     124 -76.9015     125 -76.9915
     126 -76.9750     127 -76.9986     128 -76.9703     129 -77.2638     130 -77.2582
     131 -76.9072     132 -76.9003     133 -76.9911     134 -76.9727     135 -76.9952
     136 -76.9715     137 -77.2518     138 -77.2490     139 -76.9015     140 -76.8990
     141 -76.9948     142 -76.9751     143 -76.9919     144 -76.9714     145 -77.2492
     146 -77.2496     147 -76.9002     148 -76.9005     149 -76.9916     150 -76.9710
     151 -76.9909     152 -76.9754     153 -77.2500     154 -77.2507     155 -76.8986
     156 -76.9010     157 -76.9990     158 -76.9669     159 -76.9930     160 -76.9745
     161 -77.2577     162 -77.2607     163 -76.9007     164 -76.9075     165 -77.0005
     166 -76.9693     167 -76.9910     168 -76.9765     169 -77.2590     170 -77.2639
     171 -76.9000     172 -76.9041     173 -76.9976     174 -76.9666     175 -76.9932
     176 -76.9756     177 -77.2568     178 -77.2600     179 -76.8995     180 -76.9054
     181 -89.9346     182 -89.9447     183 -89.9370     184 -89.9409     185 -89.9404
     186 -89.9455     187 -89.9402     188 -89.9441     189 -89.9435     190 -89.9396
     191 -89.9400     192 -89.9398     193 -89.9450     194 -89.9365     195 -89.9445
     196 -89.9401     197 -89.9401     198 -89.9344     199 -89.9346     200 -89.9449
     201 -89.9366     202 -89.9406     203 -89.9399     204 -89.9452     205 -89.9400
     206 -89.9443     207 -89.9427     208 -89.9393     209 -89.9399     210 -89.9399
     211 -89.9457     212 -89.9368     213 -89.9445     214 -89.9401     215 -89.9399
     216 -89.9341



 E-fermi :   1.2111     XC(G=0): -10.2989     alpha+bet : -9.3159

 Fermi energy:         1.2111292482

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7139      1.00000
      2     -19.5613      1.00000
      3     -19.5594      1.00000
      4     -19.5434      1.00000
      5     -19.5423      1.00000
      6     -19.4680      1.00000
      7     -19.4679      1.00000
      8     -19.4182      1.00000
      9     -19.4154      1.00000
     10     -19.4148      1.00000
     11     -19.4139      1.00000
     12     -19.4123      1.00000
     13     -19.4122      1.00000
     14     -19.3940      1.00000
     15     -19.3938      1.00000
     16     -19.3912      1.00000
     17     -19.3911      1.00000
     18     -19.3502      1.00000
     19     -19.3501      1.00000
     20     -19.3270      1.00000
     21     -19.3267      1.00000
     22     -19.3235      1.00000
     23     -19.3234      1.00000
     24     -19.2884      1.00000
     25     -19.2882      1.00000
     26     -19.2863      1.00000
     27     -19.2863      1.00000
     28     -19.2688      1.00000
     29     -19.2675      1.00000
     30     -19.2648      1.00000
     31     -19.2641      1.00000
     32     -19.2498      1.00000
     33     -19.2476      1.00000
     34     -19.2465      1.00000
     35     -19.2455      1.00000
     36     -19.2004      1.00000
     37     -18.3725      1.00000
     38     -18.3704      1.00000
     39     -18.3701      1.00000
     40     -18.3691      1.00000
     41     -18.3686      1.00000
     42     -18.3674      1.00000
     43     -18.3055      1.00000
     44     -18.3012      1.00000
     45     -18.3011      1.00000
     46     -18.2981      1.00000
     47     -18.2981      1.00000
     48     -18.2949      1.00000
     49     -18.2948      1.00000
     50     -18.2909      1.00000
     51     -18.2908      1.00000
     52     -18.2719      1.00000
     53     -18.2716      1.00000
     54     -18.2709      1.00000
     55     -18.2707      1.00000
     56     -18.2587      1.00000
     57     -18.2576      1.00000
     58     -18.2336      1.00000
     59     -18.2335      1.00000
     60     -18.2235      1.00000
     61     -18.2223      1.00000
     62     -18.2220      1.00000
     63     -18.2209      1.00000
     64     -18.1808      1.00000
     65     -18.1807      1.00000
     66     -18.1598      1.00000
     67     -18.1597      1.00000
     68     -18.1244      1.00000
     69     -18.1239      1.00000
     70     -18.0937      1.00000
     71     -18.0933      1.00000
     72     -18.0909      1.00000
     73     -18.0908      1.00000
     74     -18.0680      1.00000
     75     -18.0679      1.00000
     76     -18.0672      1.00000
     77     -18.0671      1.00000
     78     -18.0530      1.00000
     79     -18.0386      1.00000
     80     -18.0306      1.00000
     81     -18.0300      1.00000
     82     -18.0236      1.00000
     83     -18.0235      1.00000
     84     -18.0191      1.00000
     85     -18.0177      1.00000
     86     -18.0128      1.00000
     87     -18.0120      1.00000
     88     -18.0108      1.00000
     89     -18.0101      1.00000
     90     -18.0037      1.00000
     91     -18.0035      1.00000
     92     -18.0010      1.00000
     93     -18.0009      1.00000
     94     -18.0000      1.00000
     95     -17.9998      1.00000
     96     -17.9949      1.00000
     97     -17.9936      1.00000
     98     -17.9911      1.00000
     99     -17.9898      1.00000
    100     -17.9880      1.00000
    101     -17.9880      1.00000
    102     -17.9876      1.00000
    103     -17.9804      1.00000
    104     -17.9802      1.00000
    105     -17.9787      1.00000
    106     -17.9785      1.00000
    107     -17.9784      1.00000
    108     -17.9775      1.00000
    109     -17.9758      1.00000
    110     -17.9757      1.00000
    111     -17.9741      1.00000
    112     -17.9740      1.00000
    113     -17.9645      1.00000
    114     -17.9588      1.00000
    115     -17.9547      1.00000
    116     -17.9544      1.00000
    117     -17.9539      1.00000
    118     -17.9534      1.00000
    119     -17.9375      1.00000
    120     -17.9374      1.00000
    121     -17.9320      1.00000
    122     -17.9320      1.00000
    123     -17.9319      1.00000
    124     -17.9312      1.00000
    125     -17.9281      1.00000
    126     -17.9279      1.00000
    127     -17.9245      1.00000
    128     -17.9240      1.00000
    129     -17.9231      1.00000
    130     -17.9213      1.00000
    131     -17.9213      1.00000
    132     -17.9212      1.00000
    133     -17.9132      1.00000
    134     -17.9129      1.00000
    135     -17.9087      1.00000
    136     -17.9056      1.00000
    137     -17.9052      1.00000
    138     -17.9016      1.00000
    139     -17.9014      1.00000
    140     -17.8962      1.00000
    141     -17.8959      1.00000
    142     -17.8932      1.00000
    143     -17.8893      1.00000
    144     -17.8567      1.00000
    145      -6.9028      1.00000
    146      -6.9016      1.00000
    147      -6.8452      1.00000
    148      -6.8446      1.00000
    149      -6.8430      1.00000
    150      -6.8389      1.00000
    151      -6.8388      1.00000
    152      -6.7831      1.00000
    153      -6.7818      1.00000
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    155      -6.7813      1.00000
    156      -6.7497      1.00000
    157      -6.7496      1.00000
    158      -6.7347      1.00000
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    160      -6.7313      1.00000
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    166      -6.7184      1.00000
    167      -6.7153      1.00000
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    170      -6.6800      1.00000
    171      -6.6791      1.00000
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    173      -6.6708      1.00000
    174      -6.6708      1.00000
    175      -6.5934      1.00000
    176      -6.5932      1.00000
    177      -6.5876      1.00000
    178      -6.5875      1.00000
    179      -6.5837      1.00000
    180      -6.5836      1.00000
    181      -5.7077      1.00000
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    183      -5.7069      1.00000
    184      -5.7068      1.00000
    185      -5.6278      1.00000
    186      -5.6269      1.00000
    187      -5.5774      1.00000
    188      -5.5758      1.00000
    189      -5.5747      1.00000
    190      -5.5745      1.00000
    191      -5.5410      1.00000
    192      -5.5409      1.00000
    193      -5.4948      1.00000
    194      -5.4947      1.00000
    195      -5.4909      1.00000
    196      -5.4908      1.00000
    197      -5.4856      1.00000
    198      -5.4852      1.00000
    199      -5.4791      1.00000
    200      -5.4781      1.00000
    201      -5.4489      1.00000
    202      -5.4487      1.00000
    203      -5.4453      1.00000
    204      -5.4453      1.00000
    205      -5.4431      1.00000
    206      -5.4431      1.00000
    207      -5.4415      1.00000
    208      -5.4410      1.00000
    209      -5.4405      1.00000
    210      -5.4400      1.00000
    211      -5.4395      1.00000
    212      -5.4373      1.00000
    213      -5.4361      1.00000
    214      -5.4210      1.00000
    215      -5.4209      1.00000
    216      -5.4195      1.00000
    217      -5.4189      1.00000
    218      -5.4188      1.00000
    219      -5.4178      1.00000
    220      -5.3915      1.00000
    221      -5.3765      1.00000
    222      -5.3764      1.00000
    223      -5.3750      1.00000
    224      -5.3749      1.00000
    225      -5.3483      1.00000
    226      -5.3482      1.00000
    227      -5.3225      1.00000
    228      -5.3215      1.00000
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    230      -5.3208      1.00000
    231      -5.3155      1.00000
    232      -5.3084      1.00000
    233      -5.2126      1.00000
    234      -5.2067      1.00000
    235      -5.2054      1.00000
    236      -5.2002      1.00000
    237      -5.1988      1.00000
    238      -5.1889      1.00000
    239      -5.1889      1.00000
    240      -5.1874      1.00000
    241      -5.1871      1.00000
    242      -5.1395      1.00000
    243      -5.1393      1.00000
    244      -5.1344      1.00000
    245      -5.1342      1.00000
    246      -5.1172      1.00000
    247      -5.1172      1.00000
    248      -5.1129      1.00000
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    250      -5.0989      1.00000
    251      -5.0954      1.00000
    252      -5.0950      1.00000
    253      -5.0687      1.00000
    254      -5.0659      1.00000
    255      -5.0440      1.00000
    256      -5.0438      1.00000
    257      -5.0344      1.00000
    258      -5.0342      1.00000
    259      -5.0152      1.00000
    260      -5.0150      1.00000
    261      -4.9875      1.00000
    262      -4.9874      1.00000
    263      -4.9839      1.00000
    264      -4.9827      1.00000
    265      -4.9816      1.00000
    266      -4.9751      1.00000
    267      -4.9741      1.00000
    268      -4.9558      1.00000
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    270      -4.9083      1.00000
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    280      -4.8832      1.00000
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    289      -4.6372      1.00000
    290      -4.6363      1.00000
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    294      -4.5880      1.00000
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    300      -4.5198      1.00000
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    307      -4.4783      1.00000
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    311      -4.4710      1.00000
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    315      -4.3931      1.00000
    316      -4.3827      1.00000
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    318      -4.3627      1.00000
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    320      -4.3152      1.00000
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    349      -3.9784      1.00000
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    382      -3.3120      1.00000
    383      -3.1991      1.00000
    384      -3.1958      1.00000
    385      -3.1909      1.00000
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    388      -3.1864      1.00000
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    896      12.2752      0.00000
 Fermi energy:         1.2111292482

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4773      1.00000
      2     -19.3209      1.00000
      3     -19.3180      1.00000
      4     -19.3045      1.00000
      5     -19.3035      1.00000
      6     -19.2251      1.00000
      7     -19.2251      1.00000
      8     -19.1751      1.00000
      9     -19.1723      1.00000
     10     -19.1716      1.00000
     11     -19.1715      1.00000
     12     -19.1707      1.00000
     13     -19.1698      1.00000
     14     -19.1450      1.00000
     15     -19.1448      1.00000
     16     -19.1413      1.00000
     17     -19.1412      1.00000
     18     -19.1081      1.00000
     19     -19.1080      1.00000
     20     -19.0806      1.00000
     21     -19.0803      1.00000
     22     -19.0758      1.00000
     23     -19.0758      1.00000
     24     -19.0397      1.00000
     25     -19.0395      1.00000
     26     -19.0365      1.00000
     27     -19.0364      1.00000
     28     -19.0193      1.00000
     29     -19.0180      1.00000
     30     -19.0047      1.00000
     31     -19.0005      1.00000
     32     -18.9940      1.00000
     33     -18.9918      1.00000
     34     -18.9894      1.00000
     35     -18.9883      1.00000
     36     -18.9451      1.00000
     37     -18.1970      1.00000
     38     -18.1951      1.00000
     39     -18.1658      1.00000
     40     -18.1643      1.00000
     41     -18.1638      1.00000
     42     -18.1635      1.00000
     43     -18.0827      1.00000
     44     -18.0825      1.00000
     45     -18.0782      1.00000
     46     -18.0781      1.00000
     47     -18.0779      1.00000
     48     -18.0728      1.00000
     49     -18.0726      1.00000
     50     -18.0702      1.00000
     51     -18.0701      1.00000
     52     -18.0547      1.00000
     53     -18.0544      1.00000
     54     -18.0537      1.00000
     55     -18.0535      1.00000
     56     -18.0099      1.00000
     57     -18.0090      1.00000
     58     -17.9860      1.00000
     59     -17.9855      1.00000
     60     -17.9846      1.00000
     61     -17.9844      1.00000
     62     -17.9729      1.00000
     63     -17.9728      1.00000
     64     -17.9343      1.00000
     65     -17.9343      1.00000
     66     -17.9136      1.00000
     67     -17.9134      1.00000
     68     -17.8854      1.00000
     69     -17.8836      1.00000
     70     -17.8771      1.00000
     71     -17.8763      1.00000
     72     -17.8533      1.00000
     73     -17.8247      1.00000
     74     -17.8247      1.00000
     75     -17.7688      1.00000
     76     -17.7687      1.00000
     77     -17.7672      1.00000
     78     -17.7671      1.00000
     79     -17.7576      1.00000
     80     -17.7528      1.00000
     81     -17.7515      1.00000
     82     -17.7467      1.00000
     83     -17.7455      1.00000
     84     -17.7439      1.00000
     85     -17.7437      1.00000
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    677       3.4527      0.00000
    678       3.4528      0.00000
    679       3.4535      0.00000
    680       3.4536      0.00000
    681       3.4575      0.00000
    682       3.4596      0.00000
    683       3.4610      0.00000
    684       3.4636      0.00000
    685       3.4644      0.00000
    686       3.4664      0.00000
    687       3.4672      0.00000
    688       3.4794      0.00000
    689       3.4796      0.00000
    690       3.4834      0.00000
    691       3.4835      0.00000
    692       3.4886      0.00000
    693       3.4886      0.00000
    694       3.5342      0.00000
    695       3.5348      0.00000
    696       3.5398      0.00000
    697       3.5661      0.00000
    698       3.5662      0.00000
    699       3.5687      0.00000
    700       3.5687      0.00000
    701       3.5735      0.00000
    702       3.5735      0.00000
    703       3.5927      0.00000
    704       3.5934      0.00000
    705       3.5949      0.00000
    706       3.5954      0.00000
    707       3.6002      0.00000
    708       3.6005      0.00000
    709       3.6195      0.00000
    710       3.6196      0.00000
    711       3.6207      0.00000
    712       3.6208      0.00000
    713       3.6344      0.00000
    714       3.6346      0.00000
    715       3.6939      0.00000
    716       3.6943      0.00000
    717       3.6953      0.00000
    718       3.6962      0.00000
    719       3.7139      0.00000
    720       3.7140      0.00000
    721       3.7172      0.00000
    722       3.7174      0.00000
    723       3.7188      0.00000
    724       3.7190      0.00000
    725       3.7568      0.00000
    726       3.7569      0.00000
    727       3.7683      0.00000
    728       3.7690      0.00000
    729       3.7697      0.00000
    730       3.7699      0.00000
    731       3.7761      0.00000
    732       3.7762      0.00000
    733       3.7810      0.00000
    734       3.7811      0.00000
    735       3.7845      0.00000
    736       3.7845      0.00000
    737       3.7886      0.00000
    738       3.7887      0.00000
    739       3.8226      0.00000
    740       3.8226      0.00000
    741       3.8290      0.00000
    742       3.8300      0.00000
    743       3.8302      0.00000
    744       3.8312      0.00000
    745       3.8370      0.00000
    746       3.8370      0.00000
    747       3.8409      0.00000
    748       3.8433      0.00000
    749       3.8743      0.00000
    750       3.8759      0.00000
    751       3.9230      0.00000
    752       3.9236      0.00000
    753       3.9257      0.00000
    754       3.9264      0.00000
    755       3.9270      0.00000
    756       3.9868      0.00000
    757       6.9931      0.00000
    758       8.0447      0.00000
    759       8.0494      0.00000
    760       8.1399      0.00000
    761       8.1405      0.00000
    762       8.7570      0.00000
    763       8.7571      0.00000
    764       8.9417      0.00000
    765       8.9432      0.00000
    766       8.9471      0.00000
    767       8.9483      0.00000
    768       9.2159      0.00000
    769       9.2160      0.00000
    770       9.3879      0.00000
    771       9.3881      0.00000
    772       9.3915      0.00000
    773       9.3916      0.00000
    774       9.5423      0.00000
    775       9.5423      0.00000
    776       9.7389      0.00000
    777       9.7389      0.00000
    778       9.7391      0.00000
    779       9.7393      0.00000
    780       9.9526      0.00000
    781       9.9527      0.00000
    782       9.9574      0.00000
    783       9.9575      0.00000
    784      10.0524      0.00000
    785      10.0575      0.00000
    786      10.0898      0.00000
    787      10.0917      0.00000
    788      10.2620      0.00000
    789      10.2625      0.00000
    790      10.2628      0.00000
    791      10.2646      0.00000
    792      10.5678      0.00000
    793      10.5691      0.00000
    794      10.5749      0.00000
    795      10.5762      0.00000
    796      10.9330      0.00000
    797      10.9332      0.00000
    798      10.9344      0.00000
    799      10.9347      0.00000
    800      10.9476      0.00000
    801      11.0327      0.00000
    802      11.0350      0.00000
    803      11.0502      0.00000
    804      11.0516      0.00000
    805      11.0518      0.00000
    806      11.0539      0.00000
    807      11.0644      0.00000
    808      11.0646      0.00000
    809      11.0733      0.00000
    810      11.0734      0.00000
    811      11.0919      0.00000
    812      11.0920      0.00000
    813      11.1055      0.00000
    814      11.1057      0.00000
    815      11.1234      0.00000
    816      11.1267      0.00000
    817      11.1540      0.00000
    818      11.1555      0.00000
    819      11.2734      0.00000
    820      11.2767      0.00000
    821      11.2918      0.00000
    822      11.2932      0.00000
    823      11.3147      0.00000
    824      11.3445      0.00000
    825      11.3445      0.00000
    826      11.3837      0.00000
    827      11.3840      0.00000
    828      11.3906      0.00000
    829      11.3908      0.00000
    830      11.3936      0.00000
    831      11.3939      0.00000
    832      11.4363      0.00000
    833      11.4369      0.00000
    834      11.4425      0.00000
    835      11.4440      0.00000
    836      11.5685      0.00000
    837      11.5686      0.00000
    838      11.6028      0.00000
    839      11.6049      0.00000
    840      11.6480      0.00000
    841      11.6481      0.00000
    842      11.6528      0.00000
    843      11.6530      0.00000
    844      11.6748      0.00000
    845      11.6750      0.00000
    846      11.6832      0.00000
    847      11.6862      0.00000
    848      11.6876      0.00000
    849      11.6884      0.00000
    850      11.7408      0.00000
    851      11.7410      0.00000
    852      11.7667      0.00000
    853      11.7681      0.00000
    854      11.7971      0.00000
    855      11.8026      0.00000
    856      11.8027      0.00000
    857      11.8044      0.00000
    858      11.8047      0.00000
    859      11.8269      0.00000
    860      11.8361      0.00000
    861      11.8556      0.00000
    862      11.8561      0.00000
    863      11.8658      0.00000
    864      11.8662      0.00000
    865      11.8699      0.00000
    866      11.8719      0.00000
    867      11.9278      0.00000
    868      11.9282      0.00000
    869      11.9302      0.00000
    870      11.9317      0.00000
    871      12.0043      0.00000
    872      12.0099      0.00000
    873      12.0103      0.00000
    874      12.0505      0.00000
    875      12.0585      0.00000
    876      12.1990      0.00000
    877      12.2194      0.00000
    878      12.2229      0.00000
    879      12.2302      0.00000
    880      12.2302      0.00000
    881      12.2305      0.00000
    882      12.2306      0.00000
    883      12.2353      0.00000
    884      12.2381      0.00000
    885      12.2860      0.00000
    886      12.2861      0.00000
    887      12.4236      0.00000
    888      12.5059      0.00000
    889      12.5061      0.00000
    890      12.5266      0.00000
    891      12.5333      0.00000
    892      12.5546      0.00000
    893      12.5602      0.00000
    894      12.5633      0.00000
    895      12.5953      0.00000
    896      12.6215      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.685  -0.065  -0.101  -0.048  -0.150 -11.076  -0.063  -0.097
 -0.065 -10.961   0.034  -0.123  -0.025  -0.063 -11.342   0.033
 -0.101   0.034 -10.503   0.041   0.140  -0.097   0.033 -10.899
 -0.048  -0.123   0.041 -10.711   0.050  -0.047  -0.120   0.040
 -0.150  -0.025   0.140   0.050 -10.652  -0.145  -0.024   0.135
-11.076  -0.063  -0.097  -0.047  -0.145 -11.429  -0.060  -0.094
 -0.063 -11.342   0.033  -0.120  -0.024  -0.060 -11.686   0.032
 -0.097   0.033 -10.899   0.040   0.135  -0.094   0.032 -11.257
 -0.047  -0.120   0.040 -11.100   0.048  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.048 -11.044  -0.140  -0.024   0.130
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.002   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.023   0.007
  0.008   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.006   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.698   0.029   0.223   0.105   0.095  -8.194   0.028   0.215
  0.029  -7.548  -0.031   0.004   0.024   0.028  -8.049  -0.030
  0.223  -0.031  -7.887  -0.008  -0.235   0.215  -0.030  -8.378
  0.105   0.004  -0.008  -7.593  -0.125   0.102   0.005  -0.008
  0.095   0.024  -0.235  -0.125  -7.707   0.092   0.024  -0.227
 -8.194   0.028   0.215   0.102   0.092  -8.648   0.027   0.208
  0.028  -8.049  -0.030   0.005   0.024   0.027  -8.508  -0.029
  0.215  -0.030  -8.378  -0.008  -0.227   0.208  -0.029  -8.827
  0.102   0.005  -0.008  -8.093  -0.120   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.120  -8.203   0.089   0.024  -0.220
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.112  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.025  -0.006
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.009
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.968  -0.276   2.064  -1.581   1.815  -9.316   0.332  -1.315   1.892  -1.202  -0.690   0.114  -0.705  -0.184  -0.978   0.107
 -0.276  10.850   0.356   0.029  -1.926   0.330  -8.545  -0.411   0.045   2.007   0.185  -0.036   0.787  -0.291  -0.034  -0.116
  2.064   0.356   9.181  -2.109  -2.460  -1.312  -0.412  -8.244   1.797   1.629   0.088  -0.065   0.004  -1.302  -0.124   0.012
 -1.581   0.029  -2.109  10.113   0.555   1.894   0.043   1.794  -8.018  -0.838  -0.502   0.047   0.032   0.518   0.745  -0.006
  1.815  -1.926  -2.460   0.555   9.944  -1.203   2.004   1.634  -0.835  -8.408   0.707  -0.077  -1.042   0.225   0.258   0.165
 -9.316   0.330  -1.312   1.894  -1.203   8.932  -0.396   0.646  -2.205   0.688   0.738  -0.141   0.719   0.169   1.081  -0.106
  0.332  -8.545  -0.412   0.043   2.004  -0.396   7.560   0.476  -0.122  -2.103  -0.191   0.042  -0.822   0.312   0.046   0.130
 -1.315  -0.411  -8.244   1.794   1.634   0.646   0.476   8.492  -1.568  -0.881  -0.101   0.062   0.026   1.424   0.032  -0.013
  1.892   0.045   1.797  -8.018  -0.835  -2.205  -0.122  -1.568   7.216   1.127   0.546  -0.075  -0.019  -0.549  -0.806   0.003
 -1.202   2.007   1.629  -0.838  -8.408   0.688  -2.103  -0.881   1.127   8.111  -0.807   0.113   1.108  -0.197  -0.348  -0.184
 -0.690   0.185   0.088  -0.502   0.707   0.738  -0.191  -0.101   0.546  -0.807   3.304  -0.617   0.079   0.038  -0.070  -0.017
  0.114  -0.036  -0.065   0.047  -0.077  -0.141   0.042   0.062  -0.075   0.113  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.705   0.787   0.004   0.032  -1.042   0.719  -0.822   0.026  -0.019   1.108   0.079  -0.018   0.625  -0.023   0.074  -0.103
 -0.184  -0.291  -1.302   0.518   0.225   0.169   0.312   1.424  -0.549  -0.197   0.038  -0.004  -0.023   0.512   0.065   0.004
 -0.978  -0.034  -0.124   0.745   0.258   1.081   0.046   0.032  -0.806  -0.348  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.107  -0.116   0.012  -0.006   0.165  -0.106   0.130  -0.013   0.003  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.006   0.041   0.210  -0.056  -0.017  -0.008  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.047  -0.190   0.001   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.683  -0.018   2.719  -0.248   2.494  -5.096   0.042  -2.095   0.285  -1.984   0.012  -0.037  -0.318  -0.185  -0.194   0.035
 -0.018   9.232   0.077   0.174  -0.879   0.039  -6.255  -0.083  -0.124   0.757  -0.003   0.004   0.277  -0.106  -0.060  -0.015
  2.719   0.077   5.196  -1.986  -3.037  -2.101  -0.090  -3.183   1.638   2.332  -0.077  -0.025   0.025  -0.338  -0.217   0.006
 -0.248   0.174  -1.986   8.211  -0.109   0.289  -0.125   1.631  -5.452  -0.006  -0.085  -0.040   0.014   0.277   0.207  -0.007
  2.494  -0.879  -3.037  -0.109   6.960  -1.990   0.752   2.336   0.000  -4.513   0.054   0.067  -0.343   0.181  -0.038   0.023
 -5.096   0.039  -2.101   0.289  -1.990   3.246  -0.046   1.649  -0.246   1.571  -0.024   0.030   0.227   0.139   0.118  -0.025
  0.042  -6.255  -0.090  -0.125   0.752  -0.046   4.133   0.074   0.087  -0.612   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.095  -0.083  -3.183   1.631   2.336   1.649   0.074   1.752  -1.310  -1.834   0.059   0.016  -0.025   0.219   0.185  -0.005
  0.285  -0.124   1.638  -5.452   0.000  -0.246   0.087  -1.310   3.529   0.018   0.045   0.029  -0.013  -0.200  -0.140   0.005
 -1.984   0.757   2.332  -0.006  -4.513   1.571  -0.612  -1.834   0.018   2.788  -0.013  -0.050   0.236  -0.140   0.046  -0.017
  0.012  -0.003  -0.077  -0.085   0.054  -0.024   0.006   0.059   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.016   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.025   0.014  -0.343   0.227  -0.196  -0.025  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.185  -0.106  -0.338   0.277   0.181   0.139   0.073   0.219  -0.200  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.194  -0.060  -0.217   0.207  -0.038   0.118   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.002  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.795   6.020   7.319
    2        0.503   0.794   6.018   7.315
    3        0.504   0.795   6.020   7.319
    4        0.503   0.794   6.019   7.316
    5        0.504   0.795   6.020   7.319
    6        0.504   0.795   6.019   7.318
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.313
    9        0.503   0.794   6.019   7.316
   10        0.503   0.793   6.017   7.313
   11        0.503   0.793   6.018   7.313
   12        0.503   0.794   6.019   7.316
   13        0.503   0.794   6.018   7.316
   14        0.504   0.795   6.020   7.319
   15        0.504   0.795   6.019   7.318
   16        0.504   0.795   6.020   7.319
   17        0.503   0.794   6.018   7.315
   18        0.503   0.795   6.020   7.318
   19        0.504   0.795   6.020   7.319
   20        0.503   0.794   6.018   7.315
   21        0.504   0.795   6.020   7.318
   22        0.503   0.794   6.018   7.316
   23        0.504   0.795   6.020   7.319
   24        0.504   0.795   6.019   7.318
   25        0.503   0.793   6.018   7.313
   26        0.503   0.793   6.018   7.313
   27        0.503   0.794   6.019   7.316
   28        0.503   0.793   6.018   7.313
   29        0.503   0.793   6.017   7.313
   30        0.503   0.794   6.019   7.316
   31        0.503   0.794   6.018   7.316
   32        0.504   0.795   6.020   7.319
   33        0.504   0.795   6.019   7.318
   34        0.504   0.795   6.020   7.319
   35        0.503   0.794   6.018   7.314
   36        0.504   0.795   6.020   7.318
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.141
   39        1.599   3.543   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.562   0.000   5.160
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.141
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.541   0.000   5.141
   55        1.599   3.543   0.000   5.142
   56        1.600   3.542   0.000   5.141
   57        1.598   3.563   0.000   5.161
   58        1.598   3.562   0.000   5.160
   59        1.598   3.562   0.000   5.160
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.142
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.142
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.542   0.000   5.142
   71        1.599   3.543   0.000   5.142
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.543   0.000   5.142
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.142
   80        1.600   3.542   0.000   5.142
   81        1.598   3.562   0.000   5.160
   82        1.598   3.563   0.000   5.160
   83        1.598   3.562   0.000   5.159
   84        1.598   3.562   0.000   5.160
   85        1.599   3.543   0.000   5.142
   86        1.600   3.542   0.000   5.141
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.562   0.000   5.160
   93        1.599   3.543   0.000   5.142
   94        1.600   3.542   0.000   5.141
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.161
   99        1.598   3.562   0.000   5.160
  100        1.598   3.562   0.000   5.160
  101        1.599   3.543   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.160
  108        1.598   3.562   0.000   5.160
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.141
  111        1.599   3.543   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.562   0.000   5.160
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.543   0.000   5.143
  120        1.600   3.542   0.000   5.141
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.541   0.000   5.141
  127        1.599   3.543   0.000   5.142
  128        1.600   3.542   0.000   5.141
  129        1.598   3.563   0.000   5.161
  130        1.598   3.562   0.000   5.160
  131        1.598   3.562   0.000   5.160
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.142
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.541   0.000   5.141
  137        1.598   3.563   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.159
  141        1.599   3.543   0.000   5.142
  142        1.600   3.542   0.000   5.142
  143        1.599   3.543   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.543   0.000   5.142
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.142
  152        1.600   3.542   0.000   5.142
  153        1.598   3.562   0.000   5.160
  154        1.598   3.563   0.000   5.160
  155        1.598   3.562   0.000   5.159
  156        1.598   3.562   0.000   5.160
  157        1.599   3.543   0.000   5.142
  158        1.600   3.542   0.000   5.141
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.562   0.000   5.160
  165        1.599   3.543   0.000   5.143
  166        1.600   3.542   0.000   5.141
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.161
  171        1.598   3.562   0.000   5.160
  172        1.598   3.562   0.000   5.160
  173        1.599   3.543   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.545   0.000   5.144
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.562   0.000   5.160
  181        0.659   1.021   0.000   1.681
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.681
  185        0.659   1.020   0.000   1.679
  186        0.659   1.020   0.000   1.679
  187        0.659   1.021   0.000   1.680
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.020   0.000   1.679
  194        0.659   1.021   0.000   1.680
  195        0.659   1.020   0.000   1.679
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.681
  198        0.659   1.021   0.000   1.681
  199        0.659   1.022   0.000   1.681
  200        0.659   1.020   0.000   1.679
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.681
  203        0.659   1.020   0.000   1.679
  204        0.659   1.020   0.000   1.679
  205        0.659   1.021   0.000   1.680
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.020   0.000   1.679
  212        0.659   1.021   0.000   1.680
  213        0.659   1.020   0.000   1.679
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.681
  216        0.659   1.022   0.000   1.681
--------------------------------------------------
tot        272.049 576.882 216.6791065.610



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.214   3.304
    2        0.021   0.069   3.217   3.307
    3        0.021   0.069   3.214   3.304
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.214   3.303
    6        0.021   0.069   3.215   3.304
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.217   3.307
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.217   3.306
   11        0.021   0.069   3.217   3.306
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.214   3.304
   15        0.021   0.069   3.215   3.304
   16        0.021   0.069   3.214   3.304
   17        0.021   0.069   3.217   3.307
   18        0.021   0.069   3.215   3.304
   19        0.021   0.069   3.214   3.304
   20        0.021   0.069   3.217   3.306
   21        0.021   0.069   3.215   3.304
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.214   3.304
   24        0.021   0.069   3.215   3.304
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.217   3.307
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.217   3.306
   29        0.021   0.069   3.217   3.307
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.214   3.303
   33        0.021   0.069   3.215   3.304
   34        0.021   0.069   3.214   3.303
   35        0.021   0.069   3.217   3.307
   36        0.021   0.069   3.215   3.304
   37        0.006   0.138   0.000   0.144
   38        0.006   0.118   0.000   0.124
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.124
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.053
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.124
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.118   0.000   0.124
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.131   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.118   0.000   0.124
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.124
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.053
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.124
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.118   0.000   0.124
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.131   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.296  18.870 115.750 136.916

    CHARGE:  cpu time      0.1239: real time      0.1239
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0256: real time      1.0262
    STRESS:  cpu time      7.4360: real time      7.4415
    FORCOR:  cpu time      1.1219: real time      1.1224
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3259.13047  3259.13047  3259.13047
  Ewald  -23392.05592-17315.85809-19311.90317    -0.34922     0.08122  1367.78009
  Hartree  8101.66993 10875.28177 10184.48847    -0.23190     0.01581   653.97524
  E(xc)   -6626.97997 -6634.59176 -6631.67224    -0.00000     0.00077     2.65376
  Local   -3724.26128-12448.24305 -9806.62231     0.58490    -0.09868 -2060.49206
  n-local -2854.76206 -2777.37511 -2807.30497    -0.00105    -0.00463     1.41112
  augment  2455.06275  2406.55219  2426.14585    -0.00176    -0.00196    -4.54857
  Kinetic 22782.93023 22636.34285 22688.46301     0.01088    -0.00764    38.86946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73414     1.23926     0.72510     0.01186    -0.01510    -0.35096
  in kB       0.43834     0.73994     0.43294     0.00708    -0.00902    -0.20955
  external pressure =        0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2683.35
      direct lattice vectors                 reciprocal lattice vectors
    11.344986491 -0.000000616  0.462088597     0.088277408  0.000000071 -0.003259122
    -0.000008852 16.155247630  0.000111740     0.000000021  0.061899392 -0.000000431
     0.541333669  0.000101822 14.662700529    -0.002782024 -0.000000474  0.068302971

  length of vectors
    11.354393174 16.155247631 14.672689902     0.088337550  0.061899392  0.068359604


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.327E+02 0.189E+02 0.182E+02   0.308E+02 -.184E+02 -.178E+02   0.208E+01 -.549E+00 -.496E+00   0.380E-02 0.155E-01 -.166E-02
   -.331E+02 -.162E+02 0.184E+02   0.312E+02 0.157E+02 -.180E+02   0.204E+01 0.501E+00 -.425E+00   0.413E-02 -.256E-01 0.700E-02
   -.328E+02 0.187E+02 0.183E+02   0.309E+02 -.182E+02 -.179E+02   0.209E+01 -.544E+00 -.504E+00   0.181E-02 0.145E-01 0.772E-02
   -.332E+02 -.160E+02 0.183E+02   0.313E+02 0.156E+02 -.179E+02   0.204E+01 0.504E+00 -.431E+00   0.485E-02 -.203E-01 0.134E-01
   -.327E+02 0.189E+02 0.181E+02   0.308E+02 -.185E+02 -.177E+02   0.208E+01 -.544E+00 -.499E+00   0.439E-02 0.133E-01 0.911E-02
   -.333E+02 -.161E+02 0.185E+02   0.313E+02 0.157E+02 -.181E+02   0.205E+01 0.505E+00 -.434E+00   -.265E-02 -.209E-01 0.929E-02
   -.330E+02 0.162E+02 0.186E+02   0.310E+02 -.157E+02 -.182E+02   0.207E+01 -.555E+00 -.482E+00   0.476E-02 0.214E-01 0.803E-02
   -.326E+02 -.163E+02 0.187E+02   0.307E+02 0.158E+02 -.183E+02   0.206E+01 0.552E+00 -.477E+00   0.302E-02 -.218E-01 0.522E-02
   -.326E+02 0.160E+02 0.190E+02   0.307E+02 -.155E+02 -.185E+02   0.206E+01 -.553E+00 -.482E+00   0.560E-02 0.251E-01 0.633E-02
   -.329E+02 -.163E+02 0.186E+02   0.310E+02 0.158E+02 -.182E+02   0.207E+01 0.555E+00 -.482E+00   0.411E-02 -.219E-01 0.807E-02
   -.327E+02 0.161E+02 0.187E+02   0.307E+02 -.156E+02 -.183E+02   0.206E+01 -.553E+00 -.479E+00   0.196E-02 0.219E-01 0.641E-02
   -.326E+02 -.161E+02 0.189E+02   0.307E+02 0.156E+02 -.185E+02   0.206E+01 0.552E+00 -.482E+00   0.671E-02 -.245E-01 0.792E-02
   -.331E+02 0.161E+02 0.184E+02   0.312E+02 -.157E+02 -.180E+02   0.204E+01 -.504E+00 -.430E+00   0.604E-02 0.199E-01 0.133E-01
   -.327E+02 -.189E+02 0.181E+02   0.308E+02 0.184E+02 -.177E+02   0.208E+01 0.545E+00 -.499E+00   0.501E-02 -.137E-01 0.854E-02
   -.333E+02 0.163E+02 0.185E+02   0.313E+02 -.158E+02 -.181E+02   0.205E+01 -.505E+00 -.433E+00   -.224E-02 0.210E-01 0.898E-02
   -.328E+02 -.189E+02 0.183E+02   0.308E+02 0.184E+02 -.178E+02   0.208E+01 0.550E+00 -.497E+00   0.309E-02 -.158E-01 -.109E-02
   -.330E+02 0.162E+02 0.183E+02   0.311E+02 -.158E+02 -.179E+02   0.204E+01 -.499E+00 -.423E+00   0.434E-02 0.259E-01 0.593E-02
   -.329E+02 -.187E+02 0.183E+02   0.309E+02 0.182E+02 -.179E+02   0.209E+01 0.544E+00 -.506E+00   0.371E-02 -.138E-01 0.923E-02
   -.327E+02 0.189E+02 0.182E+02   0.308E+02 -.184E+02 -.178E+02   0.208E+01 -.549E+00 -.496E+00   0.384E-02 0.155E-01 -.132E-02
   -.331E+02 -.162E+02 0.184E+02   0.312E+02 0.157E+02 -.180E+02   0.204E+01 0.501E+00 -.425E+00   0.411E-02 -.256E-01 0.671E-02
   -.328E+02 0.188E+02 0.183E+02   0.309E+02 -.182E+02 -.179E+02   0.209E+01 -.545E+00 -.504E+00   0.229E-02 0.146E-01 0.739E-02
   -.332E+02 -.160E+02 0.183E+02   0.313E+02 0.155E+02 -.180E+02   0.204E+01 0.504E+00 -.430E+00   0.495E-02 -.204E-01 0.136E-01
   -.327E+02 0.189E+02 0.181E+02   0.308E+02 -.184E+02 -.177E+02   0.208E+01 -.544E+00 -.499E+00   0.483E-02 0.124E-01 0.976E-02
   -.333E+02 -.161E+02 0.185E+02   0.314E+02 0.157E+02 -.181E+02   0.205E+01 0.505E+00 -.434E+00   -.205E-02 -.209E-01 0.916E-02
   -.330E+02 0.162E+02 0.186E+02   0.310E+02 -.157E+02 -.182E+02   0.207E+01 -.555E+00 -.482E+00   0.509E-02 0.208E-01 0.806E-02
   -.327E+02 -.162E+02 0.187E+02   0.307E+02 0.157E+02 -.183E+02   0.206E+01 0.551E+00 -.477E+00   0.251E-02 -.217E-01 0.580E-02
   -.327E+02 0.160E+02 0.190E+02   0.307E+02 -.154E+02 -.185E+02   0.206E+01 -.552E+00 -.482E+00   0.557E-02 0.248E-01 0.624E-02
   -.329E+02 -.163E+02 0.186E+02   0.310E+02 0.158E+02 -.182E+02   0.207E+01 0.555E+00 -.483E+00   0.408E-02 -.217E-01 0.846E-02
   -.327E+02 0.161E+02 0.188E+02   0.308E+02 -.156E+02 -.183E+02   0.206E+01 -.553E+00 -.479E+00   0.243E-02 0.214E-01 0.682E-02
   -.327E+02 -.161E+02 0.189E+02   0.307E+02 0.156E+02 -.185E+02   0.206E+01 0.552E+00 -.482E+00   0.611E-02 -.243E-01 0.763E-02
   -.332E+02 0.161E+02 0.184E+02   0.312E+02 -.157E+02 -.180E+02   0.204E+01 -.504E+00 -.430E+00   0.622E-02 0.204E-01 0.137E-01
   -.327E+02 -.189E+02 0.181E+02   0.308E+02 0.184E+02 -.177E+02   0.208E+01 0.545E+00 -.499E+00   0.455E-02 -.143E-01 0.898E-02
   -.333E+02 0.163E+02 0.185E+02   0.313E+02 -.158E+02 -.181E+02   0.205E+01 -.505E+00 -.434E+00   -.181E-02 0.210E-01 0.897E-02
   -.328E+02 -.189E+02 0.183E+02   0.308E+02 0.184E+02 -.178E+02   0.208E+01 0.549E+00 -.497E+00   0.330E-02 -.153E-01 -.167E-02
   -.331E+02 0.162E+02 0.183E+02   0.311E+02 -.158E+02 -.179E+02   0.204E+01 -.499E+00 -.422E+00   0.479E-02 0.262E-01 0.556E-02
   -.329E+02 -.187E+02 0.183E+02   0.309E+02 0.182E+02 -.179E+02   0.209E+01 0.543E+00 -.506E+00   0.376E-02 -.135E-01 0.939E-02
   -.808E+02 0.212E+02 -.991E+02   0.107E+03 -.321E+02 0.108E+03   -.259E+02 0.109E+02 -.894E+01   -.144E-04 -.847E-02 -.223E-02
   0.877E+02 0.101E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.263E+02 0.443E+01 0.155E+02   -.981E-02 -.495E-02 0.120E-02
   -.821E+02 -.188E+02 -.997E+02   0.108E+03 0.293E+02 0.109E+03   -.261E+02 -.106E+02 -.912E+01   -.661E-03 0.809E-02 -.127E-02
   0.865E+02 -.983E+02 0.632E+02   -.113E+03 0.103E+03 -.786E+02   0.262E+02 -.439E+01 0.153E+02   -.344E-02 0.161E-02 0.106E-02
   -.989E+02 0.569E+01 0.606E+02   0.111E+03 0.102E+02 -.763E+02   -.123E+02 -.159E+02 0.158E+02   -.128E-02 0.159E-01 0.317E-02
   -.100E+03 -.426E+01 0.602E+02   0.113E+03 -.117E+02 -.760E+02   -.125E+02 0.160E+02 0.157E+02   0.849E-03 -.167E-01 0.431E-02
   0.116E+03 -.566E+02 -.367E+02   -.130E+03 0.604E+02 0.607E+02   0.136E+02 -.381E+01 -.240E+02   0.383E-02 -.605E-02 0.554E-02
   0.116E+03 0.575E+02 -.366E+02   -.129E+03 -.607E+02 0.605E+02   0.136E+02 0.324E+01 -.240E+02   0.721E-02 0.625E-03 0.127E-02
   -.805E+02 0.213E+02 -.991E+02   0.106E+03 -.323E+02 0.108E+03   -.259E+02 0.110E+02 -.893E+01   0.286E-03 -.881E-02 0.966E-02
   0.877E+02 0.101E+03 0.637E+02   -.114E+03 -.105E+03 -.792E+02   0.262E+02 0.441E+01 0.155E+02   -.863E-02 -.184E-01 0.334E-03
   -.824E+02 -.188E+02 -.992E+02   0.108E+03 0.293E+02 0.108E+03   -.261E+02 -.106E+02 -.911E+01   -.858E-03 0.600E-02 -.108E-01
   0.864E+02 -.986E+02 0.630E+02   -.113E+03 0.103E+03 -.783E+02   0.262E+02 -.444E+01 0.153E+02   -.477E-02 0.473E-02 0.187E-02
   -.990E+02 0.573E+01 0.607E+02   0.111E+03 0.102E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   0.105E-02 0.135E-01 0.269E-02
   -.100E+03 -.408E+01 0.602E+02   0.113E+03 -.119E+02 -.759E+02   -.125E+02 0.160E+02 0.157E+02   0.665E-02 -.846E-02 0.398E-02
   0.116E+03 -.566E+02 -.368E+02   -.130E+03 0.604E+02 0.608E+02   0.136E+02 -.381E+01 -.240E+02   -.415E-02 -.294E-02 -.184E-02
   0.116E+03 0.574E+02 -.368E+02   -.129E+03 -.606E+02 0.607E+02   0.137E+02 0.315E+01 -.240E+02   0.285E-02 -.649E-05 0.352E-03
   -.806E+02 0.212E+02 -.992E+02   0.106E+03 -.322E+02 0.108E+03   -.259E+02 0.109E+02 -.895E+01   0.401E-02 -.102E-01 -.679E-03
   0.875E+02 0.101E+03 0.635E+02   -.114E+03 -.105E+03 -.790E+02   0.262E+02 0.441E+01 0.155E+02   -.115E-01 -.388E-02 0.289E-02
   -.823E+02 -.187E+02 -.995E+02   0.108E+03 0.292E+02 0.109E+03   -.261E+02 -.105E+02 -.911E+01   0.110E-02 0.883E-02 -.454E-02
   0.863E+02 -.987E+02 0.632E+02   -.112E+03 0.103E+03 -.785E+02   0.262E+02 -.441E+01 0.153E+02   -.907E-02 0.465E-02 -.184E-02
   -.991E+02 0.571E+01 0.607E+02   0.111E+03 0.102E+02 -.765E+02   -.123E+02 -.159E+02 0.158E+02   0.132E-02 0.921E-02 0.157E-02
   -.100E+03 -.419E+01 0.602E+02   0.113E+03 -.117E+02 -.760E+02   -.125E+02 0.160E+02 0.157E+02   0.126E-03 -.167E-01 0.653E-02
   0.116E+03 -.567E+02 -.368E+02   -.130E+03 0.605E+02 0.608E+02   0.136E+02 -.384E+01 -.240E+02   0.474E-02 -.626E-02 0.364E-02
   0.116E+03 0.574E+02 -.365E+02   -.130E+03 -.606E+02 0.604E+02   0.137E+02 0.317E+01 -.240E+02   0.546E-03 0.616E-03 0.467E-03
   -.811E+02 0.201E+02 -.991E+02   0.107E+03 -.312E+02 0.108E+03   -.259E+02 0.111E+02 -.900E+01   0.205E-03 -.288E-02 -.530E-02
   0.872E+02 0.100E+03 0.630E+02   -.114E+03 -.105E+03 -.783E+02   0.263E+02 0.456E+01 0.153E+02   -.649E-02 -.106E-01 0.373E-02
   -.809E+02 -.200E+02 -.995E+02   0.107E+03 0.310E+02 0.109E+03   -.259E+02 -.110E+02 -.902E+01   0.114E-02 0.294E-02 -.168E-02
   0.874E+02 -.999E+02 0.633E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.454E+01 0.153E+02   -.704E-02 0.130E-01 0.225E-02
   -.989E+02 0.595E+01 0.602E+02   0.111E+03 0.101E+02 -.759E+02   -.123E+02 -.160E+02 0.157E+02   0.661E-02 0.114E-01 0.778E-02
   -.989E+02 -.614E+01 0.601E+02   0.111E+03 -.985E+01 -.759E+02   -.123E+02 0.160E+02 0.157E+02   0.518E-02 -.139E-01 0.763E-02
   0.115E+03 -.586E+02 -.370E+02   -.129E+03 0.624E+02 0.610E+02   0.136E+02 -.377E+01 -.240E+02   0.635E-02 -.292E-02 0.124E-02
   0.115E+03 0.584E+02 -.368E+02   -.129E+03 -.622E+02 0.608E+02   0.136E+02 0.378E+01 -.240E+02   0.515E-02 0.323E-02 -.431E-03
   -.809E+02 0.199E+02 -.995E+02   0.107E+03 -.309E+02 0.109E+03   -.259E+02 0.110E+02 -.902E+01   0.540E-03 -.248E-02 -.198E-02
   0.875E+02 0.100E+03 0.633E+02   -.114E+03 -.105E+03 -.786E+02   0.263E+02 0.456E+01 0.153E+02   -.351E-02 -.165E-01 0.250E-02
   -.810E+02 -.201E+02 -.988E+02   0.107E+03 0.312E+02 0.108E+03   -.259E+02 -.111E+02 -.901E+01   -.159E-02 0.625E-03 -.412E-02
   0.873E+02 -.100E+03 0.631E+02   -.114E+03 0.105E+03 -.784E+02   0.263E+02 -.456E+01 0.153E+02   -.555E-02 0.113E-01 0.378E-02
   -.989E+02 0.603E+01 0.601E+02   0.111E+03 0.996E+01 -.759E+02   -.123E+02 -.160E+02 0.157E+02   0.519E-02 0.129E-01 0.687E-02
   -.991E+02 -.633E+01 0.603E+02   0.111E+03 -.966E+01 -.760E+02   -.123E+02 0.160E+02 0.157E+02   0.818E-02 -.131E-01 0.465E-02
   0.115E+03 -.586E+02 -.367E+02   -.129E+03 0.624E+02 0.607E+02   0.136E+02 -.379E+01 -.240E+02   0.347E-02 -.128E-02 0.645E-03
   0.115E+03 0.585E+02 -.370E+02   -.129E+03 -.623E+02 0.611E+02   0.136E+02 0.378E+01 -.240E+02   0.592E-02 0.241E-02 0.398E-03
   -.810E+02 0.200E+02 -.988E+02   0.107E+03 -.311E+02 0.108E+03   -.259E+02 0.111E+02 -.901E+01   -.167E-02 -.105E-02 -.272E-02
   0.874E+02 0.998E+02 0.632E+02   -.114E+03 -.104E+03 -.786E+02   0.263E+02 0.454E+01 0.153E+02   -.656E-02 -.141E-01 0.267E-02
   -.811E+02 -.202E+02 -.990E+02   0.107E+03 0.313E+02 0.108E+03   -.259E+02 -.111E+02 -.900E+01   0.276E-03 0.272E-02 -.508E-02
   0.875E+02 -.100E+03 0.633E+02   -.114E+03 0.105E+03 -.786E+02   0.263E+02 -.456E+01 0.153E+02   -.349E-02 0.162E-01 0.284E-02
   -.991E+02 0.625E+01 0.602E+02   0.111E+03 0.975E+01 -.759E+02   -.124E+02 -.160E+02 0.157E+02   0.792E-02 0.131E-01 0.456E-02
   -.989E+02 -.601E+01 0.601E+02   0.111E+03 -.100E+02 -.759E+02   -.123E+02 0.160E+02 0.157E+02   0.735E-02 -.103E-01 0.781E-02
   0.115E+03 -.584E+02 -.368E+02   -.129E+03 0.622E+02 0.608E+02   0.136E+02 -.376E+01 -.240E+02   0.438E-02 -.265E-02 -.988E-03
   0.115E+03 0.586E+02 -.367E+02   -.129E+03 -.624E+02 0.607E+02   0.136E+02 0.380E+01 -.240E+02   0.370E-02 0.131E-02 0.377E-03
   -.823E+02 0.187E+02 -.995E+02   0.108E+03 -.293E+02 0.109E+03   -.261E+02 0.105E+02 -.911E+01   0.781E-03 -.860E-02 -.437E-02
   0.864E+02 0.986E+02 0.631E+02   -.113E+03 -.103E+03 -.783E+02   0.262E+02 0.444E+01 0.153E+02   -.511E-02 -.513E-02 0.195E-02
   -.806E+02 -.213E+02 -.991E+02   0.106E+03 0.323E+02 0.108E+03   -.259E+02 -.110E+02 -.893E+01   0.717E-03 0.871E-02 0.963E-02
   0.876E+02 -.101E+03 0.635E+02   -.114E+03 0.105E+03 -.790E+02   0.262E+02 -.441E+01 0.155E+02   -.115E-01 0.332E-02 0.282E-02
   -.100E+03 0.416E+01 0.602E+02   0.113E+03 0.118E+02 -.759E+02   -.125E+02 -.160E+02 0.157E+02   0.116E-04 0.173E-01 0.633E-02
   -.990E+02 -.566E+01 0.607E+02   0.111E+03 -.102E+02 -.765E+02   -.123E+02 0.159E+02 0.158E+02   0.146E-02 -.134E-01 0.275E-02
   0.116E+03 -.573E+02 -.368E+02   -.129E+03 0.605E+02 0.607E+02   0.137E+02 -.317E+01 -.240E+02   0.290E-02 -.249E-04 0.540E-03
   0.116E+03 0.567E+02 -.368E+02   -.130E+03 -.605E+02 0.608E+02   0.136E+02 0.383E+01 -.240E+02   0.520E-02 0.610E-02 0.390E-02
   -.821E+02 0.188E+02 -.996E+02   0.108E+03 -.294E+02 0.109E+03   -.261E+02 0.106E+02 -.913E+01   -.819E-03 -.789E-02 -.128E-02
   0.863E+02 0.987E+02 0.632E+02   -.112E+03 -.103E+03 -.785E+02   0.262E+02 0.441E+01 0.153E+02   -.905E-02 -.478E-02 -.201E-02
   -.806E+02 -.212E+02 -.992E+02   0.106E+03 0.321E+02 0.108E+03   -.259E+02 -.109E+02 -.895E+01   0.400E-02 0.995E-02 -.145E-02
   0.877E+02 -.101E+03 0.634E+02   -.114E+03 0.105E+03 -.789E+02   0.263E+02 -.442E+01 0.155E+02   -.982E-02 0.618E-02 0.115E-02
   -.100E+03 0.427E+01 0.603E+02   0.113E+03 0.117E+02 -.760E+02   -.125E+02 -.160E+02 0.157E+02   0.124E-02 0.162E-01 0.426E-02
   -.991E+02 -.561E+01 0.607E+02   0.111E+03 -.103E+02 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.984E-03 -.945E-02 0.207E-02
   0.116E+03 -.573E+02 -.364E+02   -.130E+03 0.605E+02 0.604E+02   0.136E+02 -.318E+01 -.240E+02   0.607E-03 -.281E-03 0.320E-03
   0.116E+03 0.566E+02 -.367E+02   -.130E+03 -.604E+02 0.607E+02   0.136E+02 0.381E+01 -.240E+02   0.270E-02 0.578E-02 0.501E-02
   -.824E+02 0.188E+02 -.993E+02   0.108E+03 -.294E+02 0.108E+03   -.261E+02 0.106E+02 -.912E+01   -.903E-03 -.561E-02 -.112E-01
   0.865E+02 0.983E+02 0.632E+02   -.113E+03 -.103E+03 -.786E+02   0.262E+02 0.439E+01 0.153E+02   -.278E-02 -.231E-02 0.699E-03
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   0.799E+01 -.196E+02 -.328E+01   -.751E+01 0.188E+02 0.405E+01   -.457E+00 0.775E+00 -.766E+00   -.626E-03 0.173E-02 -.485E-03
   0.783E+01 0.179E+02 -.297E+01   -.742E+01 -.171E+02 0.374E+01   -.424E+00 -.739E+00 -.756E+00   0.545E-03 0.164E-03 0.307E-03
 -----------------------------------------------------------------------------------------------
   -.114E+03 0.174E-01 0.110E+03   -.108E-11 -.824E-12 0.289E-12   0.114E+03 -.195E-01 -.115E+03   0.141E+00 -.107E-02 0.464E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58950      3.62486      2.21529         0.006551      0.008426     -0.009488
      4.51147      1.76344      4.77937         0.013115     -0.018130      0.005141
      1.76932      3.62378      7.10219         0.020022      0.011675     -0.005564
      4.69115      1.76322      9.66634         0.010233     -0.011313      0.012885
      1.94990      3.62528     11.98965         0.022383      0.000364      0.001556
      4.87276      1.76457     14.55462        -0.001876     -0.012469      0.002913
      1.58621      9.00490      2.21526         0.016848      0.017875      0.016629
      4.51273      7.15019      4.77612        -0.001058     -0.013517      0.006386
      1.76670      9.00403      7.10367         0.008958      0.032206     -0.000278
      4.69312      7.15041      9.66218         0.014574     -0.016848      0.015891
      1.94724      9.00504     11.99189         0.000176      0.013182      0.007117
      4.87350      7.15125     14.55053         0.011475     -0.034689     -0.000118
      1.58432     14.39235      2.21978         0.007922      0.007412      0.010816
      4.51550     12.53006      4.77401         0.023740     -0.002594      0.001585
      1.76580     14.39102      7.10798        -0.000382      0.011061      0.005226
      4.69661     12.53039      9.66242         0.004309     -0.007701     -0.011418
      1.94580     14.39200     11.99539         0.014401      0.022782      0.006349
      4.87628     12.53154     14.54913         0.020915     -0.011783     -0.006453
      7.26195      3.62484      2.44639         0.006886      0.009325     -0.010910
     10.18393      1.76345      5.01038         0.014119     -0.019030      0.006291
      7.44182      3.62381      7.33321         0.020729      0.011036     -0.003603
     10.36361      1.76323      9.89745         0.011365     -0.011567      0.011693
      7.62241      3.62527     12.22069         0.021425      0.001389      0.000861
     10.54517      1.76458     14.78562         0.000296     -0.013484      0.004516
      7.25869      9.00487      2.44630         0.018218      0.019175      0.016804
     10.18516      7.15024      5.00716         0.002135     -0.016135      0.004999
      7.43916      9.00398      7.33473         0.011219      0.034785     -0.001170
     10.36555      7.15036      9.89332         0.016254     -0.016774      0.013735
      7.61969      9.00506     12.22298         0.000845      0.014141      0.004811
     10.54594      7.15124     14.78159         0.013605     -0.033393     -0.000562
      7.25677     14.39230      2.45089         0.008613      0.008080      0.009909
     10.18802     12.53003      5.00505         0.023418     -0.000271      0.002414
      7.43833     14.39109      7.33904        -0.001394      0.008568      0.004390
     10.36910     12.53043      9.89346         0.004250     -0.009047     -0.011660
      7.61829     14.39204     12.22650         0.014926      0.022911      0.006442
     10.54871     12.53156     14.78022         0.023097     -0.013428     -0.007992
      1.49503      3.73252      3.99371         0.014703     -0.007866      0.009571
      1.58167      1.88797      1.84009         0.015519     -0.009196      0.001298
      4.24000      1.64978      1.66920        -0.011502     -0.003838      0.015552
      4.51400      3.50143      4.40639        -0.005988     -0.011655     -0.004923
     11.33835      0.49857      4.62390        -0.017558      0.012176      0.003560
      2.74914      4.88481      1.83088        -0.003257      0.013633     -0.003586
      0.13026      4.22447      1.37750        -0.007809      0.004867     -0.000592
      3.04763      1.17907      3.93616         0.000327     -0.004636      0.004947
      1.67324      3.72982      8.88054         0.009764     -0.006346      0.014849
      1.76365      1.88719      6.72565        -0.000082     -0.001523     -0.005842
      4.42083      1.64792      6.55731         0.002356      0.001921     -0.005329
      4.69164      3.50134      9.29586         0.010795      0.002039     -0.001019
     11.51732      0.49827      9.51021        -0.011949      0.015674     -0.004710
      2.92906      4.88483      6.71966        -0.014077     -0.005190     -0.006125
      0.31005      4.22331      6.26495        -0.009198      0.005274      0.010688
      3.22716      1.18040      8.82297        -0.001361     -0.007704      0.021018
      1.85592      3.73199     13.76818        -0.010991      0.003778      0.019681
      1.94392      1.88831     11.61381         0.017391     -0.010229      0.001503
      4.60265      1.64818     11.44440        -0.020936     -0.005212      0.006193
      4.87379      3.50187     14.18245         0.014867      0.017081     -0.003134
     11.69803      0.49936     14.39955        -0.003630      0.026388     -0.011724
      3.10972      4.88527     11.60575        -0.004981      0.007360     -0.005053
      0.49081      4.22415     11.15267        -0.017317      0.007843      0.003818
      3.40838      1.18129     13.71175        -0.003672     -0.009560     -0.002328
      1.49222      9.10789      3.99510        -0.009374     -0.002019     -0.003305
      1.58107      7.26668      1.84466         0.017980      0.003767     -0.005480
      4.23835      7.04708      1.66668        -0.017805     -0.000738      0.019957
      4.50772      8.88844      4.40425         0.006085     -0.015702     -0.007679
     11.34436      5.88805      4.62384        -0.023097      0.034849     -0.004785
      2.74484     10.26816      1.83228        -0.025771     -0.032522     -0.004752
      0.12606      9.60457      1.37747        -0.004335      0.009061      0.015723
      3.05287      6.55011      3.93651         0.007861     -0.005737      0.004007
      1.67278      9.10808      8.88252        -0.016174      0.001229      0.018707
      1.76059      7.26643      6.73375        -0.001293     -0.002715     -0.014253
      4.41698      7.04711      6.55574        -0.002688      0.005621     -0.004168
      4.68806      8.88883      9.29137         0.015222     -0.010784     -0.005399
     11.52444      5.88722      9.51008        -0.028245      0.032823     -0.001824
      2.92612     10.26605      6.72053        -0.020950     -0.013874     -0.004335
      0.30761      9.60437      6.26415        -0.001168      0.007669      0.009855
      3.23282      6.55036      8.82441         0.000702     -0.007418      0.018451
      1.85140      9.10812     13.77150        -0.002840     -0.006236     -0.004007
      1.94217      7.26674     11.62026         0.005772      0.016456     -0.007306
      4.59900      7.04735     11.44219        -0.006401      0.003339     -0.008287
      4.86740      8.88878     14.18044        -0.000856      0.004143     -0.013007
     11.70564      5.88940     14.39838        -0.021668      0.014522     -0.003161
      3.10626     10.26739     11.60876        -0.022743     -0.036003     -0.007031
      0.48727      9.60468     11.15226         0.007983      0.006359      0.005203
      3.41462      6.55050     13.71115        -0.003096     -0.008645      0.008698
      1.49559     14.50698      3.99783        -0.020863      0.006147      0.006404
      1.58495     12.65414      1.84906         0.011000     -0.000061     -0.000374
      4.23904     12.42532      1.66490         0.010470      0.005968      0.011894
      4.50947     14.26706      4.39834         0.016047      0.009609      0.001138
     11.34791     11.27002      4.62119        -0.005440     -0.009360     -0.004333
      2.73816     15.65707      1.83282        -0.010007     -0.011389     -0.004203
      0.12038     14.97549      1.37626         0.000408      0.007352      0.022942
      3.05649     11.93123      3.93690        -0.017090     -0.008398      0.004276
      1.67446     14.50573      8.88538        -0.013258      0.004251      0.013233
      1.76680     12.65359      6.73596         0.015529     -0.015779     -0.002683
      4.42151     12.42334      6.55257        -0.010635     -0.003360      0.018758
      4.68859     14.26727      9.28740         0.015840      0.009546      0.000566
     11.52851     11.27045      9.50898        -0.000277     -0.014574     -0.004116
      2.91895     15.65601      6.72194        -0.004013     -0.022603     -0.011037
      0.30161     14.97462      6.26503        -0.003794      0.009208     -0.000922
      3.23732     11.93079      8.82457        -0.007126     -0.005004     -0.000709
      1.85525     14.50743     13.77340        -0.000144     -0.000582     -0.005894
      1.94847     12.65421     11.62223        -0.003487      0.006700     -0.004627
      4.60207     12.42279     11.44079         0.016048      0.008177      0.009845
      4.87060     14.26833     14.17280        -0.000178     -0.002269     -0.004958
     11.70856     11.27034     14.39734        -0.017887      0.005682     -0.003512
      3.10054     15.65668     11.60897        -0.018389     -0.008696      0.005283
      0.48216     14.97703     11.15218        -0.000410      0.003948      0.003445
      3.41683     11.93214     13.71187        -0.006468     -0.004634      0.012309
      7.16748      3.73249      4.22476         0.014939     -0.007478      0.010383
      7.25411      1.88794      2.07120         0.014734     -0.008712      0.000848
      9.91250      1.64978      1.90020        -0.014363     -0.005078      0.016615
     10.18643      3.50139      4.63735        -0.003850     -0.009651     -0.003989
      5.66588      0.49857      4.39286        -0.017645      0.011684      0.003732
      8.42163      4.88478      2.06193        -0.003446      0.014556     -0.002768
      5.80276      4.22446      1.60851        -0.007517      0.004679      0.000182
      8.72011      1.17907      4.16722        -0.000500     -0.005056      0.004051
      7.34571      3.72984      9.11170         0.011050     -0.006889      0.011262
      7.43619      1.88712      6.95672        -0.001867      0.001308     -0.006126
     10.09334      1.64797      6.78832         0.000452      0.000905     -0.004740
     10.36411      3.50136      9.52689         0.012042      0.001797     -0.000270
      5.84479      0.49829      9.27913        -0.010647      0.014178     -0.004837
      8.60161      4.88491      6.95072        -0.015310     -0.008267     -0.006491
      5.98253      4.22333      6.49597        -0.008256      0.005038      0.012658
      8.89969      1.18043      9.05396        -0.001318     -0.007874      0.023542
      7.52839      3.73202     13.99923        -0.009802      0.003166      0.018650
      7.61643      1.88831     11.84480         0.017108     -0.009793      0.001665
     10.27511      1.64820     11.67547        -0.019977     -0.004727      0.006520
     10.54625      3.50184     14.41351         0.015921      0.018849     -0.003051
      6.02561      0.49939     14.16860        -0.003142      0.024728     -0.011563
      8.78220      4.88531     11.83676        -0.005013      0.007534     -0.004246
      6.16328      4.22419     11.38371        -0.016557      0.007441      0.004580
      9.08084      1.18134     13.94274        -0.004643     -0.009565      0.000359
      7.16470      9.10789      4.22615        -0.009083     -0.002334     -0.004267
      7.25356      7.26662      2.07569         0.017660      0.004626     -0.005475
      9.91083      7.04708      1.89766        -0.017937     -0.000856      0.021644
     10.18023      8.88845      4.63526         0.006047     -0.015066     -0.007723
      5.67183      5.88808      4.39287        -0.021018      0.033242     -0.005730
      8.41743     10.26817      2.06335        -0.027244     -0.034801     -0.004716
      5.79858      9.60461      1.60848        -0.004316      0.008860      0.017289
      8.72536      6.55019      4.16753         0.007135     -0.005999      0.004556
      7.34521      9.10813      9.11356        -0.013871     -0.000217      0.018059
      7.43313      7.26640      6.96480        -0.001999     -0.002598     -0.014396
     10.08942      7.04709      6.78670        -0.000776      0.006614     -0.003529
     10.36050      8.88877      9.52242         0.017281     -0.009300     -0.004498
      5.85193      5.88723      9.27905        -0.027931      0.032910     -0.002554
      8.59867     10.26605      6.95153        -0.022456     -0.013719     -0.002952
      5.98015      9.60436      6.49517        -0.001804      0.007890      0.008884
      8.90537      6.55037      9.05541        -0.000079     -0.007533      0.019347
      7.52386      9.10812     14.00256        -0.002006     -0.006539     -0.004010
      7.61466      7.26668     11.85131         0.005263      0.018889     -0.006583
     10.27145      7.04734     11.67319        -0.006544      0.003151     -0.005190
     10.53987      8.88877     14.41144        -0.000156      0.004313     -0.012623
      6.03314      5.88935     14.16733        -0.021776      0.016715     -0.003758
      8.77878     10.26747     11.83975        -0.024527     -0.038454     -0.006262
      6.15971      9.60468     11.38324         0.009414      0.005564      0.007824
      9.08711      6.55050     13.94225        -0.004391     -0.009145      0.008885
      7.16808     14.50695      4.22889        -0.020873      0.006311      0.007486
      7.25744     12.65411      2.08020         0.010092      0.000086     -0.000958
      9.91154     12.42535      1.89588         0.009550      0.005747      0.014773
     10.18200     14.26709      4.62940         0.015421      0.008324      0.000927
      5.67539     11.26996      4.39012        -0.006452     -0.005646     -0.004924
      8.41060     15.65705      2.06389        -0.010180     -0.012014     -0.004354
      5.79285     14.97543      1.60735         0.000288      0.007340      0.024519
      8.72901     11.93118      4.16805        -0.017736     -0.008610     -0.000440
      7.34695     14.50570      9.11641        -0.012839      0.004494      0.013817
      7.43927     12.65363      6.96696         0.016658     -0.015667     -0.001851
     10.09404     12.42341      6.78364        -0.011185     -0.003638      0.018814
     10.36107     14.26718      9.51837         0.016674      0.012832      0.000579
      5.85607     11.27036      9.27798        -0.001642     -0.010329     -0.005017
      8.59143     15.65605      6.95300        -0.003408     -0.023771     -0.011723
      5.97407     14.97460      6.49615        -0.004188      0.009569     -0.004267
      8.90985     11.93083      9.05566        -0.008429     -0.005381     -0.002442
      7.52774     14.50747     14.00457         0.001935     -0.001442     -0.007965
      7.62095     12.65421     11.85332        -0.003147      0.007650     -0.004232
     10.27454     12.42279     11.67177         0.016730      0.008794      0.011195
     10.54304     14.26827     14.40385         0.000056     -0.000607     -0.005204
      6.03604     11.27029     14.16629        -0.017420      0.006552     -0.004199
      8.77305     15.65675     11.84006        -0.019081     -0.010356      0.005334
      6.15469     14.97707     11.38325        -0.000059      0.003965      0.003081
      9.08937     11.93212     13.94291        -0.007310     -0.004731      0.012954
     11.48826      4.35825      5.13036        -0.010494     -0.009508     -0.006215
      2.88174      1.03148      2.34051         0.009758      0.012532     -0.006551
     11.66780      4.35769     10.01807        -0.021760     -0.014250     -0.017653
      3.06237      1.03042      7.22783         0.010584      0.025241     -0.005384
     11.84906      4.35934     14.90534        -0.000565     -0.019097     -0.008794
      3.24326      1.03180     12.11614         0.016587      0.008223     -0.014667
     11.48585      9.73953      5.12963         0.008682     -0.003298     -0.011293
      2.88694      6.41527      2.33959         0.002643      0.013220     -0.010056
     11.66646      9.73996     10.01751        -0.000260     -0.013493     -0.011392
      3.06588      6.41507      7.22800         0.012521      0.005490     -0.014360
     11.84523      9.74003     14.90589         0.012399     -0.000704     -0.018349
      3.24779      6.41556     12.11448         0.006773      0.006776     -0.009322
     11.48125     15.12371      5.13153         0.017970     -0.012685     -0.014030
      2.88848     11.79761      2.34019        -0.019706      0.014851     -0.013963
     11.66100     15.12412     10.01855         0.012420     -0.016837     -0.003614
      3.06962     11.79607      7.22761        -0.000430      0.019485     -0.007454
     11.84172     15.12520     14.90593         0.012774     -0.031549     -0.005755
      3.25025     11.79714     12.11517        -0.012771      0.013502     -0.004152
      5.81576      4.35827      4.89934        -0.009428     -0.009275     -0.006615
      8.55413      1.03144      2.57159         0.013824      0.013920     -0.007299
      5.99527      4.35770      9.78700        -0.021451     -0.014000     -0.015654
      8.73483      1.03037      7.45893         0.014253      0.028065     -0.008401
      6.17656      4.35935     14.67426        -0.000410     -0.019815     -0.007715
      8.91576      1.03184     12.34724         0.015493      0.007531     -0.018020
      5.81334      9.73957      4.89853         0.008777     -0.006377     -0.009150
      8.55945      6.41529      2.57066         0.002408      0.010957     -0.012069
      5.99398      9.73994      9.78644        -0.000406     -0.013359     -0.010106
      8.73844      6.41509      7.45905         0.010972      0.005566     -0.014430
      6.17273      9.74003     14.67486         0.012083     -0.000978     -0.018643
      8.92026      6.41560     12.34564         0.006881      0.005062     -0.012390
      5.80875     15.12368      4.90046         0.017796     -0.012404     -0.010636
      8.56097     11.79760      2.57120        -0.020130      0.017411     -0.011338
      5.98854     15.12412      9.78750         0.012279     -0.015954     -0.002757
      8.74213     11.79613      7.45866        -0.000793      0.018031     -0.008025
      6.16929     15.12518     14.67497         0.010679     -0.029474     -0.007033
      8.92279     11.79718     12.34625        -0.013389      0.014116     -0.004812
 -----------------------------------------------------------------------------------
    total drift:                               -0.008187     -0.003205     -4.277078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15291458 eV

  energy  without entropy=    -2068.15291458  energy(sigma->0) =    -2068.15291458

 d Force = 0.1370817E-02[ 0.114E-02, 0.160E-02]  d Energy = 0.2022391E-02-0.652E-03
 d Force =-0.5149862E+01[-0.515E+01,-0.515E+01]  d Ewald  =-0.1159693E+02 0.645E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8732: real time      2.8747


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002022  1 .order   -0.002090   -0.002597   -0.001584
  (g-gl).g = 0.101E-01      g.g   = 0.961E-02  gl.gl    = 0.800E-02
 g(Force)  = 0.690E-02   g(Stress)= 0.271E-02 ortho     =-0.599E-03
 gamma     =   1.25884
 trial     =   0.29308
 opt step  =   0.75150  (harmonic =   0.75150) maximal distance =0.00389331
 next E    = -2068.154221   (d E  =  -0.00333)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.0656
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23608.84 KBytes
  max/ min on nodes  :       5902.50       5902.02

    ORTHCH:  cpu time      1.0137: real time      1.0146
     LOOP+:  cpu time     89.7402: real time     89.8883


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1090: real time      1.1101
    SETDIJ:  cpu time      1.7456: real time      1.7462
     EDDAV:  cpu time     13.8580: real time     13.8664
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.3876: real time      0.3881
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     17.1040: real time     17.1146

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.6037540E-02  (-0.1807100E+00)
 number of electron    1296.0000029 magnetization     144.0000015
 augmentation part      230.4815129 magnetization     100.9390580

 Broyden mixing:
  rms(total) = 0.71374E-01    rms(broyden)= 0.71251E-01
  rms(prec ) = 0.73473E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.62854613
  Ewald energy   TEWEN  =    -60000.79781673
  -Hartree energ DENC   =    -29164.37208152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.77722527
  PAW double counting   =    190248.39071790  -191123.40868645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7965.66675505
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.14681589 eV

  energy without entropy =    -2068.14681589  energy(sigma->0) =    -2068.14681589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1239: real time      1.1397
    SETDIJ:  cpu time      1.7620: real time      1.7628
    EDDIAG:  cpu time      2.4679: real time      2.4695
  RMM-DIIS:  cpu time      8.4862: real time      8.4929
    ORTHCH:  cpu time      0.7642: real time      0.7648
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3781: real time      0.3785
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9844: real time     15.0103

 eigenvalue-minimisations  :  3597
 total energy-change (2. order) :-0.4808164E-02  (-0.3975975E-02)
 number of electron    1296.0000029 magnetization     144.0000016
 augmentation part      230.3937783 magnetization     100.9632047

 Broyden mixing:
  rms(total) = 0.50746E-01    rms(broyden)= 0.50724E-01
  rms(prec ) = 0.52036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.5943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.62854613
  Ewald energy   TEWEN  =    -60000.79781673
  -Hartree energ DENC   =    -29171.50008226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20114697
  PAW double counting   =    190154.33417183  -191029.68627439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7958.63335016
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15162405 eV

  energy without entropy =    -2068.15162405  energy(sigma->0) =    -2068.15162405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1263: real time      1.1386
    SETDIJ:  cpu time      1.7580: real time      1.7588
    EDDIAG:  cpu time      2.4695: real time      2.4707
  RMM-DIIS:  cpu time      8.7438: real time      8.7518
    ORTHCH:  cpu time      0.8114: real time      0.8121
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3686: real time      0.3686
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.2796: real time     15.3026

 eigenvalue-minimisations  :  3748
 total energy-change (2. order) :-0.2071994E-02  (-0.8690707E-03)
 number of electron    1296.0000029 magnetization     144.0000016
 augmentation part      230.4509725 magnetization     100.9416193

 Broyden mixing:
  rms(total) = 0.36102E-01    rms(broyden)= 0.36079E-01
  rms(prec ) = 0.37159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5421
  0.7007  0.3836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.62854613
  Ewald energy   TEWEN  =    -60000.79781673
  -Hartree energ DENC   =    -29172.95267551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.38643521
  PAW double counting   =    190130.71081011  -191005.77320945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7957.65782037
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15369604 eV

  energy without entropy =    -2068.15369604  energy(sigma->0) =    -2068.15369604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1226: real time      1.1376
    SETDIJ:  cpu time      1.7658: real time      1.7666
    EDDIAG:  cpu time      2.4439: real time      2.4454
  RMM-DIIS:  cpu time      8.6652: real time      8.6728
    ORTHCH:  cpu time      0.8248: real time      0.8254
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3633: real time      0.3634
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.1879: real time     15.2134

 eigenvalue-minimisations  :  3699
 total energy-change (2. order) :-0.9367360E-04  (-0.1966019E-03)
 number of electron    1296.0000029 magnetization     144.0000016
 augmentation part      230.3987250 magnetization     100.9502947

 Broyden mixing:
  rms(total) = 0.20782E-01    rms(broyden)= 0.20752E-01
  rms(prec ) = 0.21269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  1.1369  0.6661  0.3222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.62854613
  Ewald energy   TEWEN  =    -60000.79781673
  -Hartree energ DENC   =    -29174.02615788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.30786756
  PAW double counting   =    190121.15377872  -190996.36500873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7956.35703335
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15378972 eV

  energy without entropy =    -2068.15378972  energy(sigma->0) =    -2068.15378972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1404
    SETDIJ:  cpu time      1.7618: real time      1.7626
    EDDIAG:  cpu time      2.4996: real time      2.5034
  RMM-DIIS:  cpu time      7.8492: real time      7.8555
    ORTHCH:  cpu time      0.8187: real time      0.8214
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     14.0538: real time     14.0841

 eigenvalue-minimisations  :  3155
 total energy-change (2. order) :-0.8321562E-04  (-0.6475603E-04)
 number of electron    1296.0000029 magnetization     144.0000016
 augmentation part      230.3987250 magnetization     100.9502947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.62854613
  Ewald energy   TEWEN  =    -60000.79781673
  -Hartree energ DENC   =    -29174.46263522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.37151467
  PAW double counting   =    190113.92324836  -190989.07989232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7956.03887238
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15387293 eV

  energy without entropy =    -2068.15387293  energy(sigma->0) =    -2068.15387293


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7213       2 -54.7226       3 -54.7212       4 -54.7228       5 -54.7203
       6 -54.7227       7 -54.7190       8 -54.7187       9 -54.7189      10 -54.7187
      11 -54.7184      12 -54.7188      13 -54.7226      14 -54.7205      15 -54.7226
      16 -54.7212      17 -54.7217      18 -54.7210      19 -54.7213      20 -54.7224
      21 -54.7215      22 -54.7229      23 -54.7202      24 -54.7227      25 -54.7191
      26 -54.7187      27 -54.7188      28 -54.7186      29 -54.7185      30 -54.7189
      31 -54.7228      32 -54.7202      33 -54.7227      34 -54.7211      35 -54.7218
      36 -54.7209      37 -76.9951      38 -76.9796      39 -77.0063      40 -76.9677
      41 -77.2661      42 -77.2622      43 -76.9094      44 -76.9061      45 -77.0005
      46 -76.9829      47 -77.0008      48 -76.9696      49 -77.2641      50 -77.2623
      51 -76.9120      52 -76.9057      53 -76.9978      54 -76.9789      55 -77.0027
      56 -76.9717      57 -77.2685      58 -77.2613      59 -76.9110      60 -76.9076
      61 -76.9929      62 -76.9743      63 -76.9966      64 -76.9735      65 -77.2551
      66 -77.2529      67 -76.9026      68 -76.9012      69 -76.9963      70 -76.9772
      71 -76.9927      72 -76.9730      73 -77.2523      74 -77.2544      75 -76.9020
      76 -76.9018      77 -76.9930      78 -76.9733      79 -76.9922      80 -76.9777
      81 -77.2541      82 -77.2551      83 -76.9015      84 -76.9018      85 -77.0027
      86 -76.9690      87 -77.0002      88 -76.9791      89 -77.2609      90 -77.2646
      91 -76.9043      92 -76.9109      93 -77.0056      94 -76.9713      95 -76.9974
      96 -76.9797      97 -77.2623      98 -77.2682      99 -76.9076     100 -76.9093
     101 -76.9994     102 -76.9678     103 -76.9959     104 -76.9822     105 -77.2606
     106 -77.2653     107 -76.9053     108 -76.9100     109 -76.9955     110 -76.9798
     111 -77.0061     112 -76.9677     113 -77.2663     114 -77.2620     115 -76.9093
     116 -76.9062     117 -77.0001     118 -76.9828     119 -77.0003     120 -76.9695
     121 -77.2644     122 -77.2624     123 -76.9121     124 -76.9057     125 -76.9980
     126 -76.9792     127 -77.0030     128 -76.9721     129 -77.2685     130 -77.2610
     131 -76.9102     132 -76.9077     133 -76.9929     134 -76.9747     135 -76.9970
     136 -76.9737     137 -77.2559     138 -77.2525     139 -76.9024     140 -76.9015
     141 -76.9963     142 -76.9774     143 -76.9934     144 -76.9731     145 -77.2526
     146 -77.2537     147 -76.9020     148 -76.9018     149 -76.9935     150 -76.9733
     151 -76.9929     152 -76.9779     153 -77.2542     154 -77.2547     155 -76.9010
     156 -76.9024     157 -77.0033     158 -76.9691     159 -77.0007     160 -76.9783
     161 -77.2608     162 -77.2648     163 -76.9045     164 -76.9111     165 -77.0059
     166 -76.9712     167 -76.9972     168 -76.9802     169 -77.2622     170 -77.2686
     171 -76.9075     172 -76.9093     173 -76.9993     174 -76.9677     175 -76.9956
     176 -76.9826     177 -77.2610     178 -77.2653     179 -76.9055     180 -76.9100
     181 -89.9420     182 -89.9516     183 -89.9443     184 -89.9496     185 -89.9445
     186 -89.9512     187 -89.9455     188 -89.9495     189 -89.9495     190 -89.9482
     191 -89.9485     192 -89.9453     193 -89.9509     194 -89.9438     195 -89.9515
     196 -89.9443     197 -89.9489     198 -89.9423     199 -89.9420     200 -89.9517
     201 -89.9439     202 -89.9493     203 -89.9441     204 -89.9510     205 -89.9452
     206 -89.9497     207 -89.9486     208 -89.9479     209 -89.9483     210 -89.9457
     211 -89.9513     212 -89.9442     213 -89.9517     214 -89.9443     215 -89.9485
     216 -89.9420



 E-fermi :   1.2079     XC(G=0): -10.2962     alpha+bet : -9.3116

 Fermi energy:         1.2079195333

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7156      1.00000
      2     -19.5630      1.00000
      3     -19.5611      1.00000
      4     -19.5453      1.00000
      5     -19.5438      1.00000
      6     -19.4699      1.00000
      7     -19.4699      1.00000
      8     -19.4193      1.00000
      9     -19.4178      1.00000
     10     -19.4165      1.00000
     11     -19.4158      1.00000
     12     -19.4139      1.00000
     13     -19.4136      1.00000
     14     -19.3968      1.00000
     15     -19.3966      1.00000
     16     -19.3923      1.00000
     17     -19.3923      1.00000
     18     -19.3525      1.00000
     19     -19.3522      1.00000
     20     -19.3288      1.00000
     21     -19.3285      1.00000
     22     -19.3253      1.00000
     23     -19.3250      1.00000
     24     -19.2906      1.00000
     25     -19.2903      1.00000
     26     -19.2885      1.00000
     27     -19.2882      1.00000
     28     -19.2711      1.00000
     29     -19.2684      1.00000
     30     -19.2677      1.00000
     31     -19.2669      1.00000
     32     -19.2508      1.00000
     33     -19.2498      1.00000
     34     -19.2480      1.00000
     35     -19.2476      1.00000
     36     -19.2024      1.00000
     37     -18.3748      1.00000
     38     -18.3733      1.00000
     39     -18.3728      1.00000
     40     -18.3724      1.00000
     41     -18.3706      1.00000
     42     -18.3697      1.00000
     43     -18.3076      1.00000
     44     -18.3051      1.00000
     45     -18.3049      1.00000
     46     -18.3009      1.00000
     47     -18.3008      1.00000
     48     -18.2975      1.00000
     49     -18.2975      1.00000
     50     -18.2926      1.00000
     51     -18.2925      1.00000
     52     -18.2740      1.00000
     53     -18.2738      1.00000
     54     -18.2731      1.00000
     55     -18.2728      1.00000
     56     -18.2618      1.00000
     57     -18.2598      1.00000
     58     -18.2361      1.00000
     59     -18.2359      1.00000
     60     -18.2264      1.00000
     61     -18.2257      1.00000
     62     -18.2248      1.00000
     63     -18.2238      1.00000
     64     -18.1841      1.00000
     65     -18.1839      1.00000
     66     -18.1619      1.00000
     67     -18.1618      1.00000
     68     -18.1271      1.00000
     69     -18.1268      1.00000
     70     -18.0963      1.00000
     71     -18.0958      1.00000
     72     -18.0941      1.00000
     73     -18.0938      1.00000
     74     -18.0709      1.00000
     75     -18.0707      1.00000
     76     -18.0704      1.00000
     77     -18.0703      1.00000
     78     -18.0557      1.00000
     79     -18.0423      1.00000
     80     -18.0348      1.00000
     81     -18.0335      1.00000
     82     -18.0270      1.00000
     83     -18.0269      1.00000
     84     -18.0223      1.00000
     85     -18.0195      1.00000
     86     -18.0157      1.00000
     87     -18.0150      1.00000
     88     -18.0125      1.00000
     89     -18.0117      1.00000
     90     -18.0069      1.00000
     91     -18.0068      1.00000
     92     -18.0036      1.00000
     93     -18.0035      1.00000
     94     -18.0028      1.00000
     95     -18.0025      1.00000
     96     -17.9978      1.00000
     97     -17.9961      1.00000
     98     -17.9944      1.00000
     99     -17.9935      1.00000
    100     -17.9915      1.00000
    101     -17.9914      1.00000
    102     -17.9913      1.00000
    103     -17.9834      1.00000
    104     -17.9833      1.00000
    105     -17.9821      1.00000
    106     -17.9813      1.00000
    107     -17.9812      1.00000
    108     -17.9806      1.00000
    109     -17.9787      1.00000
    110     -17.9784      1.00000
    111     -17.9773      1.00000
    112     -17.9772      1.00000
    113     -17.9692      1.00000
    114     -17.9617      1.00000
    115     -17.9584      1.00000
    116     -17.9578      1.00000
    117     -17.9569      1.00000
    118     -17.9566      1.00000
    119     -17.9415      1.00000
    120     -17.9413      1.00000
    121     -17.9361      1.00000
    122     -17.9351      1.00000
    123     -17.9350      1.00000
    124     -17.9339      1.00000
    125     -17.9304      1.00000
    126     -17.9301      1.00000
    127     -17.9296      1.00000
    128     -17.9273      1.00000
    129     -17.9254      1.00000
    130     -17.9253      1.00000
    131     -17.9250      1.00000
    132     -17.9232      1.00000
    133     -17.9158      1.00000
    134     -17.9151      1.00000
    135     -17.9103      1.00000
    136     -17.9099      1.00000
    137     -17.9095      1.00000
    138     -17.9051      1.00000
    139     -17.9047      1.00000
    140     -17.8995      1.00000
    141     -17.8993      1.00000
    142     -17.8986      1.00000
    143     -17.8927      1.00000
    144     -17.8608      1.00000
    145      -6.9063      1.00000
    146      -6.9046      1.00000
    147      -6.8484      1.00000
    148      -6.8474      1.00000
    149      -6.8454      1.00000
    150      -6.8421      1.00000
    151      -6.8419      1.00000
    152      -6.7867      1.00000
    153      -6.7864      1.00000
    154      -6.7859      1.00000
    155      -6.7853      1.00000
    156      -6.7531      1.00000
    157      -6.7529      1.00000
    158      -6.7397      1.00000
    159      -6.7395      1.00000
    160      -6.7346      1.00000
    161      -6.7345      1.00000
    162      -6.7312      1.00000
    163      -6.7303      1.00000
    164      -6.7293      1.00000
    165      -6.7282      1.00000
    166      -6.7213      1.00000
    167      -6.7192      1.00000
    168      -6.6991      1.00000
    169      -6.6839      1.00000
    170      -6.6837      1.00000
    171      -6.6836      1.00000
    172      -6.6834      1.00000
    173      -6.6735      1.00000
    174      -6.6733      1.00000
    175      -6.5974      1.00000
    176      -6.5972      1.00000
    177      -6.5904      1.00000
    178      -6.5903      1.00000
    179      -6.5875      1.00000
    180      -6.5866      1.00000
    181      -5.7104      1.00000
    182      -5.7103      1.00000
    183      -5.7089      1.00000
    184      -5.7087      1.00000
    185      -5.6301      1.00000
    186      -5.6285      1.00000
    187      -5.5797      1.00000
    188      -5.5785      1.00000
    189      -5.5769      1.00000
    190      -5.5764      1.00000
    191      -5.5444      1.00000
    192      -5.5443      1.00000
    193      -5.4980      1.00000
    194      -5.4979      1.00000
    195      -5.4930      1.00000
    196      -5.4929      1.00000
    197      -5.4889      1.00000
    198      -5.4875      1.00000
    199      -5.4823      1.00000
    200      -5.4804      1.00000
    201      -5.4528      1.00000
    202      -5.4526      1.00000
    203      -5.4489      1.00000
    204      -5.4489      1.00000
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    802      10.5123      0.00000
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    829      11.0439      0.00000
    830      11.0488      0.00000
    831      11.0489      0.00000
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    833      11.0827      0.00000
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    895      12.2576      0.00000
    896      12.2691      0.00000
 Fermi energy:         1.2079195333

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4788      1.00000
      2     -19.3227      1.00000
      3     -19.3196      1.00000
      4     -19.3063      1.00000
      5     -19.3050      1.00000
      6     -19.2270      1.00000
      7     -19.2270      1.00000
      8     -19.1763      1.00000
      9     -19.1748      1.00000
     10     -19.1731      1.00000
     11     -19.1729      1.00000
     12     -19.1721      1.00000
     13     -19.1716      1.00000
     14     -19.1475      1.00000
     15     -19.1474      1.00000
     16     -19.1425      1.00000
     17     -19.1425      1.00000
     18     -19.1104      1.00000
     19     -19.1101      1.00000
     20     -19.0824      1.00000
     21     -19.0821      1.00000
     22     -19.0774      1.00000
     23     -19.0771      1.00000
     24     -19.0420      1.00000
     25     -19.0418      1.00000
     26     -19.0385      1.00000
     27     -19.0382      1.00000
     28     -19.0212      1.00000
     29     -19.0202      1.00000
     30     -19.0072      1.00000
     31     -19.0024      1.00000
     32     -18.9953      1.00000
     33     -18.9943      1.00000
     34     -18.9906      1.00000
     35     -18.9903      1.00000
     36     -18.9470      1.00000
     37     -18.1995      1.00000
     38     -18.1975      1.00000
     39     -18.1689      1.00000
     40     -18.1674      1.00000
     41     -18.1660      1.00000
     42     -18.1656      1.00000
     43     -18.0856      1.00000
     44     -18.0854      1.00000
     45     -18.0802      1.00000
     46     -18.0801      1.00000
     47     -18.0801      1.00000
     48     -18.0764      1.00000
     49     -18.0762      1.00000
     50     -18.0730      1.00000
     51     -18.0729      1.00000
     52     -18.0570      1.00000
     53     -18.0567      1.00000
     54     -18.0557      1.00000
     55     -18.0554      1.00000
     56     -18.0126      1.00000
     57     -18.0111      1.00000
     58     -17.9895      1.00000
     59     -17.9881      1.00000
     60     -17.9877      1.00000
     61     -17.9867      1.00000
     62     -17.9756      1.00000
     63     -17.9754      1.00000
     64     -17.9367      1.00000
     65     -17.9366      1.00000
     66     -17.9159      1.00000
     67     -17.9157      1.00000
     68     -17.8891      1.00000
     69     -17.8860      1.00000
     70     -17.8798      1.00000
     71     -17.8788      1.00000
     72     -17.8559      1.00000
     73     -17.8283      1.00000
     74     -17.8281      1.00000
     75     -17.7719      1.00000
     76     -17.7718      1.00000
     77     -17.7702      1.00000
     78     -17.7701      1.00000
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     80     -17.7567      1.00000
     81     -17.7545      1.00000
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     83     -17.7467      1.00000
     84     -17.7464      1.00000
     85     -17.7461      1.00000
     86     -17.7323      1.00000
     87     -17.7322      1.00000
     88     -17.7294      1.00000
     89     -17.7279      1.00000
     90     -17.7249      1.00000
     91     -17.7234      1.00000
     92     -17.7057      1.00000
     93     -17.7056      1.00000
     94     -17.7033      1.00000
     95     -17.7030      1.00000
     96     -17.6842      1.00000
     97     -17.6840      1.00000
     98     -17.6791      1.00000
     99     -17.6790      1.00000
    100     -17.6752      1.00000
    101     -17.6742      1.00000
    102     -17.6702      1.00000
    103     -17.6697      1.00000
    104     -17.6692      1.00000
    105     -17.6685      1.00000
    106     -17.6624      1.00000
    107     -17.6612      1.00000
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    109     -17.6521      1.00000
    110     -17.6518      1.00000
    111     -17.6486      1.00000
    112     -17.6484      1.00000
    113     -17.6376      1.00000
    114     -17.6362      1.00000
    115     -17.6350      1.00000
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    118     -17.6200      1.00000
    119     -17.6141      1.00000
    120     -17.6139      1.00000
    121     -17.6090      1.00000
    122     -17.6066      1.00000
    123     -17.6063      1.00000
    124     -17.6062      1.00000
    125     -17.6046      1.00000
    126     -17.6043      1.00000
    127     -17.6043      1.00000
    128     -17.6020      1.00000
    129     -17.5990      1.00000
    130     -17.5971      1.00000
    131     -17.5957      1.00000
    132     -17.5951      1.00000
    133     -17.5903      1.00000
    134     -17.5881      1.00000
    135     -17.5879      1.00000
    136     -17.5697      1.00000
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    138     -17.5652      1.00000
    139     -17.5647      1.00000
    140     -17.5585      1.00000
    141     -17.5584      1.00000
    142     -17.5468      1.00000
    143     -17.5418      1.00000
    144     -17.5077      1.00000
    145      -6.3546      1.00000
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    147      -6.3103      1.00000
    148      -6.2527      1.00000
    149      -6.2511      1.00000
    150      -6.2234      1.00000
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    154      -6.1633      1.00000
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    172      -6.0303      1.00000
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    175      -6.0228      1.00000
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    177      -5.9699      1.00000
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    180      -5.9629      1.00000
    181      -4.8926      1.00000
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    183      -4.8252      1.00000
    184      -4.7360      1.00000
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    186      -4.7143      1.00000
    187      -4.7126      1.00000
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    192      -4.7098      1.00000
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    198      -4.6449      1.00000
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    200      -4.6198      1.00000
    201      -4.6197      1.00000
    202      -4.6186      1.00000
    203      -4.6183      1.00000
    204      -4.5717      1.00000
    205      -4.5709      1.00000
    206      -4.5702      1.00000
    207      -4.5701      1.00000
    208      -4.5689      1.00000
    209      -4.5688      1.00000
    210      -4.5662      1.00000
    211      -4.5659      1.00000
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    213      -4.5427      1.00000
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    218      -4.4281      1.00000
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    222      -4.4226      1.00000
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    227      -4.3183      1.00000
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    256      -4.0671      1.00000
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    488      -0.9593      1.00000
    489      -0.9579      1.00000
    490      -0.9389      1.00000
    491      -0.9375      1.00000
    492      -0.9129      1.00000
    493      -0.9129      1.00000
    494      -0.8892      1.00000
    495      -0.8730      1.00000
    496      -0.8726      1.00000
    497      -0.8705      1.00000
    498      -0.8702      1.00000
    499      -0.8643      1.00000
    500      -0.8636      1.00000
    501      -0.8444      1.00000
    502      -0.8444      1.00000
    503      -0.8427      1.00000
    504      -0.8425      1.00000
    505      -0.7553      1.00000
    506      -0.7523      1.00000
    507      -0.7356      1.00000
    508      -0.7356      1.00000
    509      -0.7239      1.00000
    510      -0.7176      1.00000
    511      -0.7175      1.00000
    512      -0.6661      1.00000
    513      -0.6649      1.00000
    514      -0.6640      1.00000
    515      -0.6640      1.00000
    516      -0.6593      1.00000
    517      -0.6592      1.00000
    518      -0.6096      1.00000
    519      -0.6089      1.00000
    520      -0.5908      1.00000
    521      -0.5907      1.00000
    522      -0.5866      1.00000
    523      -0.5865      1.00000
    524      -0.5025      1.00000
    525      -0.5015      1.00000
    526      -0.5001      1.00000
    527      -0.4993      1.00000
    528      -0.4453      1.00000
    529      -0.4451      1.00000
    530      -0.4447      1.00000
    531      -0.4446      1.00000
    532      -0.3791      1.00000
    533      -0.3473      1.00000
    534      -0.3466      1.00000
    535      -0.3399      1.00000
    536      -0.3390      1.00000
    537      -0.3265      1.00000
    538      -0.3264      1.00000
    539      -0.3255      1.00000
    540      -0.3235      1.00000
    541      -0.3203      1.00000
    542      -0.3202      1.00000
    543      -0.2905      1.00000
    544      -0.2884      1.00000
    545      -0.2743      1.00000
    546      -0.2742      1.00000
    547      -0.2656      1.00000
    548      -0.2651      1.00000
    549      -0.1851      1.00000
    550      -0.1850      1.00000
    551      -0.1816      1.00000
    552      -0.1814      1.00000
    553      -0.1536      1.00000
    554      -0.1474      1.00000
    555      -0.1446      1.00000
    556      -0.1430      1.00000
    557      -0.1413      1.00000
    558      -0.1403      1.00000
    559      -0.1389      1.00000
    560      -0.0923      1.00000
    561      -0.0797      1.00000
    562      -0.0554      1.00000
    563      -0.0547      1.00000
    564      -0.0469      1.00000
    565      -0.0466      1.00000
    566      -0.0382      1.00000
    567      -0.0381      1.00000
    568      -0.0352      1.00000
    569      -0.0349      1.00000
    570      -0.0308      1.00000
    571       0.0033      1.00000
    572       0.0035      1.00000
    573       0.0175      1.00000
    574       0.0187      1.00000
    575       0.0914      1.00000
    576       0.0916      1.00000
    577       2.6325      0.00000
    578       2.6338      0.00000
    579       2.6344      0.00000
    580       2.6351      0.00000
    581       2.6528      0.00000
    582       2.6529      0.00000
    583       2.6538      0.00000
    584       2.6540      0.00000
    585       2.6589      0.00000
    586       2.6605      0.00000
    587       2.6695      0.00000
    588       2.6697      0.00000
    589       2.6702      0.00000
    590       2.6704      0.00000
    591       2.6742      0.00000
    592       2.6752      0.00000
    593       2.6765      0.00000
    594       2.6767      0.00000
    595       2.6819      0.00000
    596       2.6825      0.00000
    597       2.7029      0.00000
    598       2.7037      0.00000
    599       2.7039      0.00000
    600       2.7069      0.00000
    601       2.7070      0.00000
    602       2.7085      0.00000
    603       2.7086      0.00000
    604       2.7088      0.00000
    605       2.7090      0.00000
    606       2.7099      0.00000
    607       2.7099      0.00000
    608       2.7396      0.00000
    609       2.7396      0.00000
    610       2.7514      0.00000
    611       2.7521      0.00000
    612       2.7606      0.00000
    613       2.7775      0.00000
    614       2.7776      0.00000
    615       2.7894      0.00000
    616       2.7895      0.00000
    617       2.7912      0.00000
    618       2.7913      0.00000
    619       2.8842      0.00000
    620       2.8846      0.00000
    621       2.8849      0.00000
    622       2.8850      0.00000
    623       2.9150      0.00000
    624       2.9157      0.00000
    625       2.9456      0.00000
    626       2.9458      0.00000
    627       2.9465      0.00000
    628       2.9468      0.00000
    629       2.9485      0.00000
    630       2.9491      0.00000
    631       2.9538      0.00000
    632       3.0068      0.00000
    633       3.0069      0.00000
    634       3.0102      0.00000
    635       3.0103      0.00000
    636       3.0164      0.00000
    637       3.0166      0.00000
    638       3.0202      0.00000
    639       3.0203      0.00000
    640       3.0204      0.00000
    641       3.0205      0.00000
    642       3.0318      0.00000
    643       3.0318      0.00000
    644       3.0421      0.00000
    645       3.0484      0.00000
    646       3.1062      0.00000
    647       3.1553      0.00000
    648       3.1555      0.00000
    649       3.2223      0.00000
    650       3.2875      0.00000
    651       3.2883      0.00000
    652       3.2940      0.00000
    653       3.2982      0.00000
    654       3.3151      0.00000
    655       3.3152      0.00000
    656       3.3193      0.00000
    657       3.3195      0.00000
    658       3.3228      0.00000
    659       3.3228      0.00000
    660       3.3785      0.00000
    661       3.3786      0.00000
    662       3.3823      0.00000
    663       3.3824      0.00000
    664       3.3828      0.00000
    665       3.3830      0.00000
    666       3.3834      0.00000
    667       3.3840      0.00000
    668       3.3843      0.00000
    669       3.3848      0.00000
    670       3.4002      0.00000
    671       3.4188      0.00000
    672       3.4195      0.00000
    673       3.4256      0.00000
    674       3.4257      0.00000
    675       3.4299      0.00000
    676       3.4301      0.00000
    677       3.4510      0.00000
    678       3.4512      0.00000
    679       3.4512      0.00000
    680       3.4513      0.00000
    681       3.4560      0.00000
    682       3.4585      0.00000
    683       3.4602      0.00000
    684       3.4626      0.00000
    685       3.4639      0.00000
    686       3.4646      0.00000
    687       3.4656      0.00000
    688       3.4778      0.00000
    689       3.4780      0.00000
    690       3.4831      0.00000
    691       3.4831      0.00000
    692       3.4871      0.00000
    693       3.4871      0.00000
    694       3.5331      0.00000
    695       3.5339      0.00000
    696       3.5373      0.00000
    697       3.5646      0.00000
    698       3.5647      0.00000
    699       3.5668      0.00000
    700       3.5670      0.00000
    701       3.5725      0.00000
    702       3.5726      0.00000
    703       3.5914      0.00000
    704       3.5920      0.00000
    705       3.5930      0.00000
    706       3.5936      0.00000
    707       3.5989      0.00000
    708       3.5995      0.00000
    709       3.6183      0.00000
    710       3.6183      0.00000
    711       3.6196      0.00000
    712       3.6196      0.00000
    713       3.6335      0.00000
    714       3.6337      0.00000
    715       3.6925      0.00000
    716       3.6929      0.00000
    717       3.6929      0.00000
    718       3.6942      0.00000
    719       3.7111      0.00000
    720       3.7113      0.00000
    721       3.7153      0.00000
    722       3.7155      0.00000
    723       3.7165      0.00000
    724       3.7165      0.00000
    725       3.7534      0.00000
    726       3.7536      0.00000
    727       3.7661      0.00000
    728       3.7664      0.00000
    729       3.7671      0.00000
    730       3.7673      0.00000
    731       3.7735      0.00000
    732       3.7736      0.00000
    733       3.7775      0.00000
    734       3.7776      0.00000
    735       3.7823      0.00000
    736       3.7825      0.00000
    737       3.7875      0.00000
    738       3.7877      0.00000
    739       3.8208      0.00000
    740       3.8209      0.00000
    741       3.8268      0.00000
    742       3.8272      0.00000
    743       3.8278      0.00000
    744       3.8281      0.00000
    745       3.8339      0.00000
    746       3.8340      0.00000
    747       3.8382      0.00000
    748       3.8390      0.00000
    749       3.8720      0.00000
    750       3.8723      0.00000
    751       3.9198      0.00000
    752       3.9211      0.00000
    753       3.9224      0.00000
    754       3.9234      0.00000
    755       3.9241      0.00000
    756       3.9837      0.00000
    757       6.9870      0.00000
    758       8.0384      0.00000
    759       8.0427      0.00000
    760       8.1336      0.00000
    761       8.1346      0.00000
    762       8.7504      0.00000
    763       8.7505      0.00000
    764       8.9358      0.00000
    765       8.9372      0.00000
    766       8.9401      0.00000
    767       8.9417      0.00000
    768       9.2104      0.00000
    769       9.2104      0.00000
    770       9.3816      0.00000
    771       9.3817      0.00000
    772       9.3842      0.00000
    773       9.3843      0.00000
    774       9.5351      0.00000
    775       9.5351      0.00000
    776       9.7330      0.00000
    777       9.7331      0.00000
    778       9.7337      0.00000
    779       9.7338      0.00000
    780       9.9461      0.00000
    781       9.9462      0.00000
    782       9.9496      0.00000
    783       9.9497      0.00000
    784      10.0453      0.00000
    785      10.0506      0.00000
    786      10.0840      0.00000
    787      10.0860      0.00000
    788      10.2562      0.00000
    789      10.2575      0.00000
    790      10.2577      0.00000
    791      10.2595      0.00000
    792      10.5611      0.00000
    793      10.5629      0.00000
    794      10.5678      0.00000
    795      10.5697      0.00000
    796      10.9260      0.00000
    797      10.9262      0.00000
    798      10.9269      0.00000
    799      10.9271      0.00000
    800      10.9427      0.00000
    801      11.0276      0.00000
    802      11.0302      0.00000
    803      11.0456      0.00000
    804      11.0479      0.00000
    805      11.0480      0.00000
    806      11.0497      0.00000
    807      11.0570      0.00000
    808      11.0571      0.00000
    809      11.0652      0.00000
    810      11.0653      0.00000
    811      11.0854      0.00000
    812      11.0855      0.00000
    813      11.0992      0.00000
    814      11.0994      0.00000
    815      11.1175      0.00000
    816      11.1214      0.00000
    817      11.1474      0.00000
    818      11.1497      0.00000
    819      11.2670      0.00000
    820      11.2712      0.00000
    821      11.2862      0.00000
    822      11.2890      0.00000
    823      11.3064      0.00000
    824      11.3391      0.00000
    825      11.3393      0.00000
    826      11.3770      0.00000
    827      11.3772      0.00000
    828      11.3831      0.00000
    829      11.3833      0.00000
    830      11.3876      0.00000
    831      11.3879      0.00000
    832      11.4310      0.00000
    833      11.4326      0.00000
    834      11.4390      0.00000
    835      11.4407      0.00000
    836      11.5597      0.00000
    837      11.5598      0.00000
    838      11.5957      0.00000
    839      11.5992      0.00000
    840      11.6419      0.00000
    841      11.6421      0.00000
    842      11.6483      0.00000
    843      11.6483      0.00000
    844      11.6679      0.00000
    845      11.6681      0.00000
    846      11.6753      0.00000
    847      11.6782      0.00000
    848      11.6792      0.00000
    849      11.6809      0.00000
    850      11.7354      0.00000
    851      11.7354      0.00000
    852      11.7602      0.00000
    853      11.7617      0.00000
    854      11.7914      0.00000
    855      11.7957      0.00000
    856      11.7958      0.00000
    857      11.7984      0.00000
    858      11.7986      0.00000
    859      11.8221      0.00000
    860      11.8325      0.00000
    861      11.8494      0.00000
    862      11.8499      0.00000
    863      11.8609      0.00000
    864      11.8612      0.00000
    865      11.8622      0.00000
    866      11.8648      0.00000
    867      11.9191      0.00000
    868      11.9195      0.00000
    869      11.9219      0.00000
    870      11.9228      0.00000
    871      11.9992      0.00000
    872      12.0014      0.00000
    873      12.0025      0.00000
    874      12.0420      0.00000
    875      12.0519      0.00000
    876      12.1898      0.00000
    877      12.2136      0.00000
    878      12.2167      0.00000
    879      12.2247      0.00000
    880      12.2250      0.00000
    881      12.2251      0.00000
    882      12.2254      0.00000
    883      12.2286      0.00000
    884      12.2325      0.00000
    885      12.2800      0.00000
    886      12.2801      0.00000
    887      12.4160      0.00000
    888      12.4961      0.00000
    889      12.4962      0.00000
    890      12.5258      0.00000
    891      12.5311      0.00000
    892      12.5492      0.00000
    893      12.5554      0.00000
    894      12.5590      0.00000
    895      12.5878      0.00000
    896      12.6174      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.687  -0.065  -0.101  -0.048  -0.150 -11.078  -0.063  -0.097
 -0.065 -10.962   0.035  -0.123  -0.025  -0.063 -11.344   0.034
 -0.101   0.035 -10.505   0.041   0.140  -0.097   0.034 -10.901
 -0.048  -0.123   0.041 -10.713   0.050  -0.047  -0.120   0.039
 -0.150  -0.025   0.140   0.050 -10.654  -0.145  -0.024   0.135
-11.078  -0.063  -0.097  -0.047  -0.145 -11.430  -0.061  -0.093
 -0.063 -11.344   0.034  -0.120  -0.024  -0.061 -11.688   0.033
 -0.097   0.034 -10.901   0.039   0.135  -0.093   0.033 -11.260
 -0.047  -0.120   0.039 -11.102   0.048  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.048 -11.046  -0.140  -0.023   0.130
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.008   0.037   0.026  -0.023   0.007
  0.008   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.008  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.699   0.029   0.223   0.105   0.095  -8.196   0.028   0.215
  0.029  -7.549  -0.031   0.004   0.024   0.028  -8.050  -0.030
  0.223  -0.031  -7.888  -0.008  -0.235   0.215  -0.030  -8.379
  0.105   0.004  -0.008  -7.594  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.125  -7.708   0.092   0.024  -0.227
 -8.196   0.028   0.215   0.102   0.092  -8.650   0.027   0.208
  0.028  -8.050  -0.030   0.004   0.024   0.027  -8.509  -0.029
  0.215  -0.030  -8.379  -0.007  -0.227   0.208  -0.029  -8.828
  0.102   0.004  -0.007  -8.094  -0.121   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.121  -8.204   0.089   0.024  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.008   0.048  -0.121   0.112  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.009
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.040  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.961  -0.279   2.069  -1.581   1.818  -9.309   0.336  -1.320   1.893  -1.205  -0.687   0.113  -0.705  -0.184  -0.977   0.107
 -0.279  10.849   0.349   0.029  -1.929   0.334  -8.544  -0.406   0.045   2.009   0.186  -0.036   0.788  -0.290  -0.034  -0.116
  2.069   0.349   9.193  -2.111  -2.457  -1.318  -0.406  -8.254   1.799   1.628   0.086  -0.064   0.002  -1.303  -0.125   0.012
 -1.581   0.029  -2.111  10.116   0.555   1.894   0.042   1.796  -8.021  -0.839  -0.501   0.048   0.033   0.518   0.746  -0.006
  1.818  -1.929  -2.457   0.555   9.946  -1.205   2.006   1.633  -0.836  -8.410   0.706  -0.077  -1.043   0.224   0.259   0.165
 -9.309   0.334  -1.318   1.894  -1.205   8.924  -0.400   0.652  -2.206   0.690   0.735  -0.140   0.719   0.168   1.079  -0.106
  0.336  -8.544  -0.406   0.042   2.006  -0.400   7.559   0.472  -0.121  -2.103  -0.193   0.042  -0.823   0.311   0.046   0.130
 -1.320  -0.406  -8.254   1.796   1.633   0.652   0.472   8.500  -1.571  -0.880  -0.100   0.061   0.027   1.425   0.033  -0.013
  1.893   0.045   1.799  -8.021  -0.836  -2.206  -0.121  -1.571   7.219   1.129   0.544  -0.074  -0.020  -0.550  -0.807   0.003
 -1.205   2.009   1.628  -0.839  -8.410   0.690  -2.103  -0.880   1.129   8.112  -0.806   0.113   1.108  -0.197  -0.350  -0.184
 -0.687   0.186   0.086  -0.501   0.706   0.735  -0.193  -0.100   0.544  -0.806   3.304  -0.617   0.079   0.038  -0.071  -0.017
  0.113  -0.036  -0.064   0.048  -0.077  -0.140   0.042   0.061  -0.074   0.113  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.705   0.788   0.002   0.033  -1.043   0.719  -0.823   0.027  -0.020   1.108   0.079  -0.018   0.625  -0.023   0.074  -0.103
 -0.184  -0.290  -1.303   0.518   0.224   0.168   0.311   1.425  -0.550  -0.197   0.038  -0.004  -0.023   0.512   0.065   0.004
 -0.977  -0.034  -0.125   0.746   0.259   1.079   0.046   0.033  -0.807  -0.350  -0.071   0.012   0.074   0.065   0.439  -0.012
  0.107  -0.116   0.012  -0.006   0.165  -0.106   0.130  -0.013   0.003  -0.184  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.210  -0.056  -0.017  -0.007  -0.049  -0.245   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.001   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.680  -0.018   2.721  -0.247   2.496  -5.093   0.043  -2.096   0.284  -1.985   0.012  -0.037  -0.318  -0.184  -0.193   0.035
 -0.018   9.231   0.071   0.174  -0.881   0.039  -6.254  -0.078  -0.123   0.759  -0.003   0.004   0.277  -0.105  -0.060  -0.015
  2.721   0.071   5.208  -1.987  -3.034  -2.102  -0.086  -3.192   1.640   2.329  -0.077  -0.025   0.025  -0.338  -0.218   0.006
 -0.247   0.174  -1.987   8.212  -0.110   0.288  -0.125   1.633  -5.453  -0.005  -0.085  -0.040   0.014   0.277   0.207  -0.007
  2.496  -0.881  -3.034  -0.110   6.960  -1.991   0.754   2.333   0.001  -4.514   0.054   0.067  -0.343   0.181  -0.038   0.023
 -5.093   0.039  -2.102   0.288  -1.991   3.244  -0.046   1.650  -0.246   1.572  -0.025   0.030   0.227   0.139   0.118  -0.025
  0.043  -6.254  -0.086  -0.125   0.754  -0.046   4.132   0.070   0.087  -0.613   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.096  -0.078  -3.192   1.633   2.333   1.650   0.070   1.759  -1.311  -1.832   0.059   0.016  -0.025   0.220   0.185  -0.005
  0.284  -0.123   1.640  -5.453   0.001  -0.246   0.087  -1.311   3.530   0.018   0.045   0.029  -0.013  -0.200  -0.140   0.005
 -1.985   0.759   2.329  -0.005  -4.514   1.572  -0.613  -1.832   0.018   2.788  -0.013  -0.050   0.236  -0.140   0.046  -0.017
  0.012  -0.003  -0.077  -0.085   0.054  -0.025   0.006   0.059   0.045  -0.013  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.016   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.025   0.014  -0.343   0.227  -0.196  -0.025  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.338   0.277   0.181   0.139   0.073   0.220  -0.200  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.060  -0.218   0.207  -0.038   0.118   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.007   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.001   0.008  -0.002  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.504   0.795   6.020   7.318
    2        0.503   0.793   6.017   7.313
    3        0.504   0.796   6.021   7.322
    4        0.503   0.794   6.018   7.316
    5        0.504   0.795   6.020   7.319
    6        0.504   0.795   6.020   7.319
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.314
    9        0.503   0.795   6.019   7.318
   10        0.503   0.793   6.018   7.313
   11        0.503   0.793   6.018   7.314
   12        0.503   0.795   6.019   7.318
   13        0.503   0.794   6.018   7.316
   14        0.504   0.795   6.020   7.319
   15        0.504   0.795   6.020   7.319
   16        0.504   0.795   6.020   7.319
   17        0.503   0.793   6.017   7.313
   18        0.504   0.796   6.021   7.321
   19        0.504   0.795   6.020   7.318
   20        0.503   0.793   6.017   7.313
   21        0.504   0.796   6.021   7.322
   22        0.503   0.794   6.018   7.316
   23        0.504   0.795   6.020   7.319
   24        0.504   0.796   6.020   7.319
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.314
   27        0.503   0.795   6.019   7.317
   28        0.503   0.793   6.018   7.313
   29        0.503   0.793   6.018   7.314
   30        0.504   0.795   6.020   7.318
   31        0.503   0.794   6.018   7.316
   32        0.504   0.795   6.020   7.319
   33        0.504   0.795   6.020   7.319
   34        0.504   0.795   6.020   7.319
   35        0.503   0.793   6.017   7.313
   36        0.504   0.796   6.021   7.321
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.141
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.141
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.562   0.000   5.160
   44        1.598   3.562   0.000   5.159
   45        1.599   3.545   0.000   5.144
   46        1.600   3.542   0.000   5.142
   47        1.599   3.543   0.000   5.143
   48        1.600   3.542   0.000   5.141
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.543   0.000   5.142
   56        1.600   3.542   0.000   5.142
   57        1.598   3.563   0.000   5.161
   58        1.598   3.562   0.000   5.160
   59        1.598   3.562   0.000   5.160
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.142
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.142
   64        1.600   3.542   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.543   0.000   5.142
   70        1.600   3.542   0.000   5.141
   71        1.599   3.543   0.000   5.142
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.543   0.000   5.142
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.142
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.543   0.000   5.142
   86        1.600   3.542   0.000   5.141
   87        1.599   3.545   0.000   5.144
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.562   0.000   5.160
   92        1.598   3.562   0.000   5.160
   93        1.599   3.543   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.161
   99        1.598   3.562   0.000   5.160
  100        1.598   3.562   0.000   5.160
  101        1.599   3.543   0.000   5.142
  102        1.600   3.542   0.000   5.141
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.159
  108        1.598   3.562   0.000   5.160
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.543   0.000   5.143
  112        1.600   3.542   0.000   5.141
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.562   0.000   5.160
  116        1.598   3.562   0.000   5.160
  117        1.599   3.545   0.000   5.144
  118        1.600   3.542   0.000   5.142
  119        1.599   3.543   0.000   5.142
  120        1.600   3.541   0.000   5.141
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.543   0.000   5.142
  128        1.600   3.542   0.000   5.142
  129        1.598   3.563   0.000   5.161
  130        1.598   3.562   0.000   5.160
  131        1.598   3.562   0.000   5.160
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.142
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.142
  136        1.600   3.542   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.543   0.000   5.142
  142        1.600   3.542   0.000   5.141
  143        1.599   3.543   0.000   5.142
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.142
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.142
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.561   0.000   5.159
  156        1.598   3.562   0.000   5.159
  157        1.599   3.543   0.000   5.142
  158        1.600   3.542   0.000   5.141
  159        1.599   3.545   0.000   5.144
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.562   0.000   5.160
  164        1.598   3.562   0.000   5.160
  165        1.599   3.543   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.161
  171        1.598   3.562   0.000   5.160
  172        1.598   3.562   0.000   5.160
  173        1.599   3.543   0.000   5.142
  174        1.600   3.542   0.000   5.141
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.159
  180        1.598   3.562   0.000   5.160
  181        0.659   1.021   0.000   1.680
  182        0.659   1.020   0.000   1.679
  183        0.659   1.020   0.000   1.679
  184        0.659   1.021   0.000   1.680
  185        0.659   1.020   0.000   1.679
  186        0.659   1.020   0.000   1.679
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.678
  189        0.659   1.019   0.000   1.678
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.020   0.000   1.679
  194        0.659   1.020   0.000   1.679
  195        0.659   1.020   0.000   1.679
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.679
  199        0.659   1.021   0.000   1.680
  200        0.659   1.020   0.000   1.679
  201        0.659   1.020   0.000   1.679
  202        0.659   1.021   0.000   1.680
  203        0.659   1.020   0.000   1.679
  204        0.659   1.020   0.000   1.679
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.678
  207        0.659   1.020   0.000   1.678
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.020   0.000   1.679
  212        0.659   1.020   0.000   1.679
  213        0.659   1.020   0.000   1.679
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.051 576.852 216.6871065.591



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.304
    2        0.021   0.069   3.218   3.307
    3        0.021   0.069   3.213   3.303
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.215   3.304
    6        0.021   0.069   3.215   3.304
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.217   3.306
    9        0.021   0.069   3.214   3.304
   10        0.021   0.069   3.217   3.306
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.214   3.304
   13        0.021   0.069   3.216   3.305
   14        0.021   0.069   3.215   3.304
   15        0.021   0.069   3.215   3.304
   16        0.021   0.069   3.214   3.304
   17        0.021   0.069   3.218   3.307
   18        0.021   0.069   3.214   3.303
   19        0.021   0.069   3.215   3.304
   20        0.021   0.069   3.218   3.307
   21        0.021   0.069   3.213   3.303
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.215   3.304
   24        0.021   0.069   3.214   3.304
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.217   3.306
   27        0.021   0.069   3.214   3.304
   28        0.021   0.069   3.217   3.306
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.214   3.304
   31        0.021   0.069   3.216   3.305
   32        0.021   0.069   3.215   3.304
   33        0.021   0.069   3.215   3.304
   34        0.021   0.069   3.214   3.304
   35        0.021   0.069   3.218   3.307
   36        0.021   0.069   3.213   3.303
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.124
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.145
   46        0.006   0.117   0.000   0.123
   47        0.006   0.137   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.139   0.000   0.145
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.131   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.138   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.053
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.143
   69        0.006   0.138   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.053
   83        0.012   0.131   0.000   0.143
   84        0.012   0.131   0.000   0.143
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.145
   88        0.006   0.117   0.000   0.123
   89        0.009   0.044   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.145
   96        0.006   0.117   0.000   0.124
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.124
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.145
  118        0.006   0.117   0.000   0.123
  119        0.006   0.137   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.145
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.131   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.138   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.143
  141        0.006   0.138   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.053
  155        0.012   0.131   0.000   0.143
  156        0.012   0.131   0.000   0.143
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.145
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.145
  168        0.006   0.117   0.000   0.124
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.295  18.870 115.750 136.915

    CHARGE:  cpu time      0.1329: real time      0.1329
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0223: real time      1.0231
    STRESS:  cpu time      7.3298: real time      7.3353
    FORCOR:  cpu time      1.1230: real time      1.1235
    FORHAR:  cpu time      0.0275: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3257.62855  3257.62855  3257.62855
  Ewald  -23391.06656-17320.20657-19290.42681    -0.35015     0.03736  1358.64775
  Hartree  8102.41195 10876.68925 10194.79356    -0.21893    -0.01033   652.22557
  E(xc)   -6626.86262 -6634.38834 -6631.59199     0.00024     0.00077     2.70800
  Local   -3724.22525-12444.93969 -9836.23229     0.56789    -0.03106 -2050.47105
  n-local -2854.89832 -2778.15469 -2807.14031    -0.00304    -0.00029     0.97673
  augment  2454.99211  2406.62267  2426.04492    -0.00122    -0.00176    -4.47472
  Kinetic 22782.06982 22636.78263 22686.83164     0.01968    -0.00731    40.67059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04968     0.03381    -0.09274     0.01447    -0.01262     0.28288
  in kB       0.02965     0.02018    -0.05535     0.00864    -0.00753     0.16883
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2684.59
      direct lattice vectors                 reciprocal lattice vectors
    11.346459323 -0.000016178  0.458054256     0.088263492  0.000000189 -0.003226959
    -0.000030803 16.158490017  0.000105415     0.000000105  0.061886971 -0.000000406
     0.536130986  0.000095318 14.664205092    -0.002757017 -0.000000451  0.068294061

  length of vectors
    11.355701338 16.158490017 14.674002434     0.088322462  0.061886971  0.068349689


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.329E+02 0.189E+02 0.181E+02   0.309E+02 -.184E+02 -.176E+02   0.209E+01 -.553E+00 -.502E+00   0.630E-02 0.237E-01 -.328E-02
   -.333E+02 -.163E+02 0.182E+02   0.314E+02 0.159E+02 -.178E+02   0.204E+01 0.511E+00 -.430E+00   0.719E-02 -.406E-01 0.113E-01
   -.330E+02 0.187E+02 0.184E+02   0.311E+02 -.182E+02 -.179E+02   0.210E+01 -.544E+00 -.513E+00   0.388E-02 0.226E-01 0.120E-01
   -.335E+02 -.161E+02 0.182E+02   0.315E+02 0.157E+02 -.179E+02   0.205E+01 0.512E+00 -.439E+00   0.833E-02 -.316E-01 0.222E-01
   -.329E+02 0.190E+02 0.182E+02   0.309E+02 -.185E+02 -.178E+02   0.208E+01 -.548E+00 -.511E+00   0.841E-02 0.197E-01 0.151E-01
   -.335E+02 -.162E+02 0.184E+02   0.315E+02 0.157E+02 -.180E+02   0.205E+01 0.509E+00 -.440E+00   -.431E-02 -.328E-01 0.146E-01
   -.331E+02 0.162E+02 0.185E+02   0.312E+02 -.156E+02 -.180E+02   0.207E+01 -.558E+00 -.486E+00   0.892E-02 0.341E-01 0.142E-01
   -.327E+02 -.162E+02 0.185E+02   0.308E+02 0.157E+02 -.180E+02   0.206E+01 0.552E+00 -.478E+00   0.500E-02 -.341E-01 0.892E-02
   -.328E+02 0.160E+02 0.187E+02   0.309E+02 -.155E+02 -.183E+02   0.206E+01 -.557E+00 -.485E+00   0.981E-02 0.408E-01 0.996E-02
   -.331E+02 -.163E+02 0.185E+02   0.311E+02 0.158E+02 -.180E+02   0.207E+01 0.559E+00 -.485E+00   0.772E-02 -.348E-01 0.140E-01
   -.328E+02 0.160E+02 0.185E+02   0.309E+02 -.155E+02 -.181E+02   0.206E+01 -.553E+00 -.480E+00   0.339E-02 0.342E-01 0.108E-01
   -.328E+02 -.161E+02 0.187E+02   0.309E+02 0.156E+02 -.183E+02   0.206E+01 0.557E+00 -.485E+00   0.118E-01 -.400E-01 0.126E-01
   -.334E+02 0.162E+02 0.183E+02   0.314E+02 -.157E+02 -.179E+02   0.204E+01 -.512E+00 -.438E+00   0.100E-01 0.306E-01 0.219E-01
   -.329E+02 -.189E+02 0.182E+02   0.310E+02 0.184E+02 -.178E+02   0.208E+01 0.549E+00 -.511E+00   0.938E-02 -.207E-01 0.141E-01
   -.335E+02 0.163E+02 0.184E+02   0.315E+02 -.159E+02 -.180E+02   0.205E+01 -.509E+00 -.439E+00   -.359E-02 0.327E-01 0.143E-01
   -.329E+02 -.189E+02 0.181E+02   0.309E+02 0.184E+02 -.177E+02   0.209E+01 0.554E+00 -.503E+00   0.510E-02 -.241E-01 -.249E-02
   -.333E+02 0.164E+02 0.181E+02   0.314E+02 -.159E+02 -.177E+02   0.204E+01 -.509E+00 -.428E+00   0.772E-02 0.415E-01 0.976E-02
   -.331E+02 -.187E+02 0.184E+02   0.311E+02 0.182E+02 -.179E+02   0.209E+01 0.543E+00 -.515E+00   0.696E-02 -.212E-01 0.146E-01
   -.329E+02 0.189E+02 0.181E+02   0.309E+02 -.184E+02 -.176E+02   0.209E+01 -.553E+00 -.502E+00   0.644E-02 0.237E-01 -.284E-02
   -.333E+02 -.163E+02 0.182E+02   0.314E+02 0.159E+02 -.178E+02   0.204E+01 0.511E+00 -.430E+00   0.742E-02 -.407E-01 0.109E-01
   -.330E+02 0.187E+02 0.184E+02   0.311E+02 -.182E+02 -.179E+02   0.209E+01 -.544E+00 -.512E+00   0.478E-02 0.227E-01 0.117E-01
   -.335E+02 -.161E+02 0.183E+02   0.315E+02 0.156E+02 -.179E+02   0.205E+01 0.513E+00 -.439E+00   0.860E-02 -.318E-01 0.224E-01
   -.329E+02 0.190E+02 0.182E+02   0.309E+02 -.185E+02 -.178E+02   0.208E+01 -.547E+00 -.512E+00   0.903E-02 0.184E-01 0.161E-01
   -.335E+02 -.162E+02 0.184E+02   0.315E+02 0.157E+02 -.180E+02   0.205E+01 0.509E+00 -.440E+00   -.307E-02 -.327E-01 0.146E-01
   -.331E+02 0.161E+02 0.185E+02   0.312E+02 -.156E+02 -.181E+02   0.207E+01 -.558E+00 -.485E+00   0.957E-02 0.331E-01 0.143E-01
   -.328E+02 -.161E+02 0.185E+02   0.308E+02 0.156E+02 -.181E+02   0.206E+01 0.552E+00 -.478E+00   0.447E-02 -.342E-01 0.980E-02
   -.329E+02 0.160E+02 0.187E+02   0.309E+02 -.155E+02 -.183E+02   0.206E+01 -.556E+00 -.484E+00   0.995E-02 0.404E-01 0.974E-02
   -.331E+02 -.163E+02 0.185E+02   0.311E+02 0.158E+02 -.181E+02   0.207E+01 0.558E+00 -.485E+00   0.784E-02 -.345E-01 0.146E-01
   -.328E+02 0.160E+02 0.185E+02   0.309E+02 -.155E+02 -.181E+02   0.206E+01 -.553E+00 -.480E+00   0.424E-02 0.336E-01 0.113E-01
   -.328E+02 -.161E+02 0.187E+02   0.309E+02 0.156E+02 -.183E+02   0.206E+01 0.557E+00 -.485E+00   0.110E-01 -.396E-01 0.120E-01
   -.334E+02 0.162E+02 0.183E+02   0.315E+02 -.158E+02 -.179E+02   0.204E+01 -.512E+00 -.439E+00   0.105E-01 0.314E-01 0.225E-01
   -.329E+02 -.190E+02 0.182E+02   0.310E+02 0.185E+02 -.178E+02   0.208E+01 0.550E+00 -.512E+00   0.871E-02 -.215E-01 0.149E-01
   -.334E+02 0.163E+02 0.184E+02   0.315E+02 -.159E+02 -.181E+02   0.205E+01 -.509E+00 -.440E+00   -.284E-02 0.325E-01 0.143E-01
   -.329E+02 -.189E+02 0.181E+02   0.309E+02 0.184E+02 -.176E+02   0.209E+01 0.553E+00 -.502E+00   0.546E-02 -.235E-01 -.348E-02
   -.333E+02 0.164E+02 0.181E+02   0.314E+02 -.159E+02 -.177E+02   0.204E+01 -.509E+00 -.427E+00   0.845E-02 0.419E-01 0.907E-02
   -.331E+02 -.186E+02 0.184E+02   0.311E+02 0.181E+02 -.180E+02   0.209E+01 0.542E+00 -.516E+00   0.737E-02 -.208E-01 0.148E-01
   -.807E+02 0.212E+02 -.992E+02   0.107E+03 -.321E+02 0.108E+03   -.259E+02 0.109E+02 -.891E+01   -.595E-03 -.130E-01 -.371E-02
   0.877E+02 0.101E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.262E+02 0.440E+01 0.155E+02   -.158E-01 -.813E-02 0.156E-02
   -.821E+02 -.188E+02 -.999E+02   0.108E+03 0.293E+02 0.109E+03   -.261E+02 -.106E+02 -.910E+01   -.122E-02 0.126E-01 -.247E-02
   0.863E+02 -.981E+02 0.631E+02   -.113E+03 0.102E+03 -.785E+02   0.262E+02 -.436E+01 0.153E+02   -.526E-02 0.348E-02 0.184E-02
   -.988E+02 0.549E+01 0.607E+02   0.111E+03 0.104E+02 -.765E+02   -.123E+02 -.159E+02 0.158E+02   -.222E-02 0.247E-01 0.533E-02
   -.100E+03 -.416E+01 0.603E+02   0.113E+03 -.117E+02 -.761E+02   -.125E+02 0.160E+02 0.158E+02   0.740E-03 -.268E-01 0.697E-02
   0.116E+03 -.565E+02 -.368E+02   -.130E+03 0.604E+02 0.608E+02   0.136E+02 -.383E+01 -.240E+02   0.603E-02 -.976E-02 0.857E-02
   0.116E+03 0.573E+02 -.365E+02   -.129E+03 -.606E+02 0.605E+02   0.137E+02 0.323E+01 -.240E+02   0.109E-01 0.539E-03 0.142E-02
   -.804E+02 0.213E+02 -.996E+02   0.106E+03 -.323E+02 0.109E+03   -.259E+02 0.109E+02 -.891E+01   -.281E-04 -.136E-01 0.157E-01
   0.875E+02 0.101E+03 0.638E+02   -.114E+03 -.105E+03 -.794E+02   0.262E+02 0.437E+01 0.155E+02   -.138E-01 -.304E-01 0.450E-03
   -.824E+02 -.188E+02 -.992E+02   0.108E+03 0.294E+02 0.108E+03   -.261E+02 -.106E+02 -.909E+01   -.154E-02 0.897E-02 -.171E-01
   0.863E+02 -.985E+02 0.630E+02   -.113E+03 0.103E+03 -.783E+02   0.262E+02 -.442E+01 0.153E+02   -.767E-02 0.785E-02 0.317E-02
   -.989E+02 0.563E+01 0.609E+02   0.111E+03 0.103E+02 -.767E+02   -.123E+02 -.159E+02 0.158E+02   0.146E-02 0.209E-01 0.489E-02
   -.100E+03 -.423E+01 0.604E+02   0.113E+03 -.117E+02 -.761E+02   -.125E+02 0.160E+02 0.157E+02   0.104E-01 -.129E-01 0.664E-02
   0.117E+03 -.566E+02 -.365E+02   -.130E+03 0.605E+02 0.605E+02   0.136E+02 -.383E+01 -.240E+02   -.736E-02 -.453E-02 -.352E-02
   0.116E+03 0.573E+02 -.366E+02   -.130E+03 -.605E+02 0.606E+02   0.137E+02 0.315E+01 -.240E+02   0.383E-02 -.244E-03 0.131E-03
   -.806E+02 0.213E+02 -.994E+02   0.106E+03 -.322E+02 0.108E+03   -.259E+02 0.109E+02 -.893E+01   0.662E-02 -.161E-01 -.153E-02
   0.876E+02 0.101E+03 0.635E+02   -.114E+03 -.105E+03 -.791E+02   0.262E+02 0.437E+01 0.155E+02   -.187E-01 -.620E-02 0.457E-02
   -.823E+02 -.187E+02 -.997E+02   0.108E+03 0.292E+02 0.109E+03   -.261E+02 -.105E+02 -.909E+01   0.215E-02 0.139E-01 -.751E-02
   0.863E+02 -.985E+02 0.632E+02   -.112E+03 0.103E+03 -.786E+02   0.262E+02 -.438E+01 0.153E+02   -.149E-01 0.722E-02 -.310E-02
   -.991E+02 0.579E+01 0.608E+02   0.111E+03 0.101E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   0.155E-02 0.136E-01 0.304E-02
   -.100E+03 -.408E+01 0.604E+02   0.113E+03 -.118E+02 -.762E+02   -.125E+02 0.160E+02 0.158E+02   -.342E-03 -.269E-01 0.109E-01
   0.116E+03 -.566E+02 -.367E+02   -.130E+03 0.605E+02 0.607E+02   0.136E+02 -.386E+01 -.240E+02   0.753E-02 -.103E-01 0.540E-02
   0.116E+03 0.574E+02 -.363E+02   -.130E+03 -.606E+02 0.603E+02   0.137E+02 0.318E+01 -.240E+02   0.430E-03 0.969E-03 0.590E-03
   -.810E+02 0.202E+02 -.992E+02   0.107E+03 -.312E+02 0.108E+03   -.259E+02 0.111E+02 -.899E+01   0.218E-03 -.363E-02 -.799E-02
   0.871E+02 0.100E+03 0.630E+02   -.113E+03 -.105E+03 -.783E+02   0.263E+02 0.452E+01 0.153E+02   -.104E-01 -.184E-01 0.587E-02
   -.808E+02 -.201E+02 -.997E+02   0.107E+03 0.311E+02 0.109E+03   -.259E+02 -.110E+02 -.900E+01   0.167E-02 0.381E-02 -.301E-02
   0.873E+02 -.999E+02 0.633E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.450E+01 0.153E+02   -.114E-01 0.223E-01 0.367E-02
   -.990E+02 0.612E+01 0.603E+02   0.111E+03 0.981E+01 -.761E+02   -.123E+02 -.159E+02 0.157E+02   0.104E-01 0.165E-01 0.130E-01
   -.989E+02 -.618E+01 0.603E+02   0.111E+03 -.976E+01 -.761E+02   -.123E+02 0.159E+02 0.158E+02   0.829E-02 -.203E-01 0.127E-01
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   0.116E+03 -.573E+02 -.365E+02   -.129E+03 0.606E+02 0.605E+02   0.137E+02 -.325E+01 -.240E+02   0.108E-01 -.101E-03 0.110E-02
   0.117E+03 0.566E+02 -.366E+02   -.130E+03 -.604E+02 0.606E+02   0.136E+02 0.383E+01 -.240E+02   -.559E-02 0.534E-02 -.354E-02
   0.779E+01 -.179E+02 -.300E+01   -.739E+01 0.171E+02 0.375E+01   -.406E+00 0.766E+00 -.754E+00   0.447E-03 -.408E-03 0.104E-02
   0.784E+01 0.195E+02 -.340E+01   -.740E+01 -.187E+02 0.417E+01   -.422E+00 -.779E+00 -.760E+00   0.110E-02 -.333E-03 0.531E-03
   0.770E+01 -.178E+02 -.298E+01   -.730E+01 0.170E+02 0.374E+01   -.419E+00 0.729E+00 -.770E+00   0.198E-02 -.149E-02 0.169E-02
   0.805E+01 0.197E+02 -.322E+01   -.756E+01 -.188E+02 0.400E+01   -.460E+00 -.800E+00 -.771E+00   -.939E-03 -.258E-02 -.683E-03
   0.763E+01 -.178E+02 -.282E+01   -.724E+01 0.170E+02 0.361E+01   -.395E+00 0.743E+00 -.787E+00   0.203E-02 -.103E-02 0.231E-03
   0.800E+01 0.196E+02 -.346E+01   -.755E+01 -.187E+02 0.421E+01   -.416E+00 -.805E+00 -.756E+00   -.191E-03 -.420E-03 0.193E-02
   0.733E+01 -.192E+02 -.289E+01   -.691E+01 0.184E+02 0.369E+01   -.399E+00 0.763E+00 -.792E+00   -.319E-03 0.265E-02 0.655E-04
   0.730E+01 0.191E+02 -.306E+01   -.688E+01 -.183E+02 0.386E+01   -.403E+00 -.741E+00 -.789E+00   0.308E-03 -.169E-02 0.347E-03
   0.729E+01 -.191E+02 -.304E+01   -.688E+01 0.183E+02 0.384E+01   -.406E+00 0.739E+00 -.790E+00   0.179E-03 0.212E-02 0.114E-03
   0.741E+01 0.192E+02 -.278E+01   -.697E+01 -.185E+02 0.359E+01   -.422E+00 -.736E+00 -.800E+00   0.395E-03 -.206E-02 -.725E-03
   0.746E+01 -.193E+02 -.279E+01   -.701E+01 0.185E+02 0.360E+01   -.428E+00 0.741E+00 -.806E+00   0.421E-03 0.177E-02 -.320E-03
   0.736E+01 0.192E+02 -.293E+01   -.693E+01 -.184E+02 0.372E+01   -.410E+00 -.763E+00 -.780E+00   -.365E-03 -.279E-02 0.893E-04
   0.796E+01 -.195E+02 -.345E+01   -.752E+01 0.187E+02 0.420E+01   -.408E+00 0.801E+00 -.755E+00   -.118E-03 0.350E-03 0.193E-02
   0.769E+01 0.178E+02 -.298E+01   -.730E+01 -.170E+02 0.374E+01   -.419E+00 -.728E+00 -.767E+00   0.193E-02 0.124E-02 0.194E-02
   0.785E+01 -.194E+02 -.339E+01   -.741E+01 0.186E+02 0.416E+01   -.423E+00 0.769E+00 -.760E+00   0.949E-03 0.465E-03 0.539E-03
   0.765E+01 0.178E+02 -.282E+01   -.725E+01 -.170E+02 0.360E+01   -.394E+00 -.748E+00 -.784E+00   0.192E-02 0.928E-03 0.135E-03
   0.803E+01 -.196E+02 -.321E+01   -.754E+01 0.188E+02 0.400E+01   -.460E+00 0.790E+00 -.776E+00   -.115E-02 0.269E-02 -.923E-03
   0.780E+01 0.178E+02 -.299E+01   -.740E+01 -.171E+02 0.375E+01   -.412E+00 -.760E+00 -.759E+00   0.557E-03 0.659E-03 0.544E-03
   0.777E+01 -.179E+02 -.299E+01   -.737E+01 0.171E+02 0.374E+01   -.402E+00 0.769E+00 -.757E+00   0.624E-03 -.359E-03 0.931E-03
   0.781E+01 0.195E+02 -.338E+01   -.738E+01 -.187E+02 0.415E+01   -.414E+00 -.779E+00 -.767E+00   0.110E-02 -.383E-03 0.581E-03
   0.771E+01 -.178E+02 -.297E+01   -.731E+01 0.170E+02 0.373E+01   -.421E+00 0.734E+00 -.770E+00   0.192E-02 -.146E-02 0.156E-02
   0.802E+01 0.197E+02 -.321E+01   -.754E+01 -.188E+02 0.399E+01   -.452E+00 -.795E+00 -.776E+00   -.903E-03 -.264E-02 -.717E-03
   0.763E+01 -.178E+02 -.284E+01   -.723E+01 0.170E+02 0.362E+01   -.391E+00 0.743E+00 -.783E+00   0.221E-02 -.100E-02 0.261E-03
   0.800E+01 0.196E+02 -.345E+01   -.755E+01 -.187E+02 0.420E+01   -.416E+00 -.802E+00 -.761E+00   -.223E-03 -.448E-03 0.174E-02
   0.733E+01 -.192E+02 -.290E+01   -.691E+01 0.184E+02 0.370E+01   -.397E+00 0.756E+00 -.788E+00   -.194E-03 0.261E-02 0.832E-04
   0.730E+01 0.191E+02 -.305E+01   -.689E+01 -.183E+02 0.385E+01   -.405E+00 -.742E+00 -.793E+00   0.205E-03 -.170E-02 0.314E-03
   0.729E+01 -.191E+02 -.305E+01   -.687E+01 0.183E+02 0.385E+01   -.407E+00 0.741E+00 -.788E+00   0.287E-03 0.213E-02 0.358E-06
   0.741E+01 0.192E+02 -.278E+01   -.697E+01 -.185E+02 0.359E+01   -.424E+00 -.735E+00 -.801E+00   0.477E-03 -.203E-02 -.899E-03
   0.744E+01 -.193E+02 -.279E+01   -.700E+01 0.185E+02 0.360E+01   -.425E+00 0.742E+00 -.806E+00   0.541E-03 0.176E-02 -.354E-03
   0.734E+01 0.192E+02 -.291E+01   -.691E+01 -.184E+02 0.371E+01   -.404E+00 -.763E+00 -.789E+00   -.140E-03 -.264E-02 0.160E-03
   0.796E+01 -.195E+02 -.346E+01   -.752E+01 0.187E+02 0.421E+01   -.408E+00 0.801E+00 -.752E+00   -.257E-04 0.259E-03 0.187E-02
   0.768E+01 0.178E+02 -.300E+01   -.729E+01 -.170E+02 0.376E+01   -.413E+00 -.727E+00 -.761E+00   0.210E-02 0.129E-02 0.203E-02
   0.783E+01 -.194E+02 -.340E+01   -.739E+01 0.186E+02 0.417E+01   -.418E+00 0.774E+00 -.758E+00   0.118E-02 0.552E-03 0.575E-03
   0.766E+01 0.178E+02 -.283E+01   -.727E+01 -.171E+02 0.361E+01   -.397E+00 -.747E+00 -.782E+00   0.207E-02 0.999E-03 0.173E-03
   0.805E+01 -.196E+02 -.322E+01   -.756E+01 0.188E+02 0.400E+01   -.465E+00 0.796E+00 -.774E+00   -.113E-02 0.271E-02 -.864E-03
   0.782E+01 0.178E+02 -.298E+01   -.741E+01 -.171E+02 0.374E+01   -.416E+00 -.758E+00 -.761E+00   0.628E-03 0.577E-03 0.436E-03
 -----------------------------------------------------------------------------------------------
   -.116E+03 0.841E-02 0.108E+03   -.199E-11 -.902E-12 0.419E-12   0.115E+03 -.786E-02 -.113E+03   0.215E+00 -.273E-02 0.736E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58908      3.62675      2.21490         0.011664      0.006475     -0.006448
      4.51056      1.76216      4.77879         0.014067      0.005363      0.008472
      1.76710      3.62556      7.10284         0.030115      0.015590     -0.019212
      4.68857      1.76227      9.66662         0.010962      0.001238      0.003798
      1.94611      3.62703     11.99094         0.025626      0.000841     -0.016651
      4.86797      1.76354     14.55519         0.011751      0.005009     -0.001940
      1.58588      9.00815      2.21544         0.010010      0.011585      0.011695
      4.51175      7.15016      4.77538        -0.005488     -0.006366      0.008187
      1.76468      9.00748      7.10421         0.001131      0.021932     -0.000760
      4.69050      7.15037      9.66211         0.008633     -0.008441      0.011753
      1.94324      9.00830     11.99297        -0.002748      0.006046      0.006774
      4.86932      7.15105     14.55089         0.001414     -0.025170     -0.003275
      1.58402     14.39650      2.22029         0.006766     -0.003929      0.001825
      4.51470     12.53152      4.77351         0.026017     -0.002496     -0.015376
      1.76325     14.39527      7.10879         0.013075     -0.005749      0.000140
      4.69390     12.53171      9.66181         0.010986     -0.004917     -0.009920
      1.94194     14.39652     11.99651         0.015106     -0.000197      0.011938
      4.87195     12.53303     14.54960         0.027071     -0.018365     -0.023300
      7.26227      3.62672      2.44400         0.012077      0.007834     -0.008585
     10.18377      1.76216      5.00777         0.014550      0.004790      0.010540
      7.44037      3.62558      7.33183         0.029736      0.014865     -0.016696
     10.36178      1.76227      9.89572         0.011883      0.001236      0.002231
      7.61938      3.62697     12.22000         0.023962      0.003810     -0.018840
     10.54116      1.76355     14.78418         0.012085      0.004261     -0.000236
      7.25911      9.00808      2.44446         0.010050      0.013222      0.012548
     10.18491      7.15020      5.00444        -0.001709     -0.009046      0.005559
      7.43786      9.00741      7.33324         0.003461      0.025341     -0.001573
     10.36367      7.15033      9.89125         0.010023     -0.009003      0.008464
      7.61644      9.00829     12.22207        -0.003131      0.007625      0.003578
     10.54246      7.15104     14.77992         0.004172     -0.025001     -0.003014
      7.25722     14.39648      2.44940         0.006871     -0.004620     -0.000040
     10.18793     12.53145      5.00255         0.026481      0.001059     -0.015315
      7.43653     14.39532      7.33783         0.011133     -0.008034     -0.001047
     10.36713     12.53178      9.89080         0.010774     -0.007447     -0.008589
      7.61518     14.39655     12.22558         0.015205     -0.000562      0.012575
     10.54512     12.53306     14.77869         0.028940     -0.020963     -0.025036
      1.49392      3.73406      3.99325         0.006293     -0.002932      0.021208
      1.58225      1.88975      1.83961         0.015119     -0.009790     -0.001304
      4.24028      1.64917      1.66766        -0.015371     -0.008051      0.037554
      4.51336      3.50087      4.40527         0.003775     -0.021067      0.001092
     11.33808      0.49766      4.61988        -0.021042      0.007679      0.010726
      2.74844      4.88682      1.82925        -0.007745      0.018446      0.004288
      0.12947      4.22585      1.37758        -0.005415      0.003593     -0.002036
      3.04593      1.17919      3.93611         0.003934     -0.005864     -0.008485
      1.67036      3.73144      8.87986         0.004493     -0.002459      0.049662
      1.76237      1.88981      6.72573         0.004475     -0.026259     -0.008446
      4.41950      1.64743      6.55699        -0.006389     -0.004361     -0.001041
      4.68940      3.50064      9.29527         0.019779     -0.000680      0.001691
     11.51525      0.49750      9.50670        -0.014591      0.008591      0.003496
      2.92632      4.88634      6.71857        -0.010887      0.013193      0.001253
      0.30796      4.22458      6.26619        -0.020251      0.009886     -0.011801
      3.22399      1.18056      8.82350        -0.002562     -0.009807      0.004558
      1.85096      3.73369     13.76858        -0.006279      0.004153      0.038536
      1.94120      1.88993     11.61430         0.009619     -0.003864     -0.000164
      4.59923      1.64743     11.44419        -0.019945     -0.006513      0.021223
      4.87025      3.50120     14.18267         0.007827      0.006823     -0.007097
     11.69422      0.49902     14.39653        -0.005964      0.002588     -0.001764
      3.10558      4.88724     11.60503        -0.011850      0.010577      0.004814
      0.48644      4.22552     11.15412        -0.011690      0.005349     -0.011462
      3.40369      1.18145     13.71263        -0.011653     -0.012959     -0.015133
      1.49108      9.11004      3.99510        -0.016277      0.004571      0.008157
      1.58129      7.27000      1.84398         0.021374      0.000073     -0.005533
      4.23836      7.04811      1.66524        -0.022454     -0.006473      0.035206
      4.50748      8.88817      4.40291         0.007465     -0.007789     -0.009855
     11.34337      5.88844      4.61907        -0.018323      0.009150      0.008916
      2.74370     10.27116      1.83044        -0.022157     -0.015941      0.004156
      0.12480      9.60688      1.37810        -0.001422      0.010297     -0.009124
      3.05118      6.55100      3.93640         0.008518     -0.006753     -0.016284
      1.66985      9.11026      8.88284        -0.022741      0.007769      0.033724
      1.75877      7.27025      6.73362         0.015168     -0.022671     -0.012280
      4.41555      7.04845      6.55498        -0.018622     -0.007161      0.009606
      4.68595      8.88868      9.29040         0.021961     -0.004471     -0.004292
     11.52183      5.88749      9.50603        -0.024288      0.014730      0.007126
      2.92300     10.26920      6.71939        -0.013775      0.000446      0.001621
      0.30482      9.60666      6.26518        -0.001481      0.009476     -0.007029
      3.22936      6.55131      8.82483         0.001811     -0.009804     -0.009219
      1.84698      9.11004     13.77242        -0.018170      0.005932      0.012417
      1.93891      7.27030     11.62065         0.009359      0.005804     -0.008689
      4.59563      7.04845     11.44193        -0.012948     -0.003216      0.003788
      4.86335      8.88819     14.18006         0.015318      0.023252     -0.011400
     11.70105      5.88947     14.39501        -0.014678      0.000911      0.002272
      3.10150     10.27015     11.60775        -0.017070     -0.007524      0.006798
      0.48264      9.60699     11.15398         0.006704      0.008228     -0.017802
      3.40957      6.55143     13.71198        -0.002033     -0.010276     -0.010309
      1.49442     14.51091      3.99787        -0.020986      0.008472      0.021031
      1.58498     12.65809      1.84875         0.018731      0.002705      0.001968
      4.23908     12.42692      1.66249         0.005984      0.002360      0.046928
      4.50970     14.26869      4.39707         0.007487      0.001867     -0.001088
     11.34747     11.27121      4.61671        -0.012503     -0.010336      0.004936
      2.73756     15.66106      1.83157        -0.011778     -0.004647      0.003749
      0.11940     14.97857      1.37703         0.000327      0.008865      0.007589
      3.05505     11.93310      3.93655        -0.010674     -0.005783     -0.009747
      1.67175     14.50956      8.88559        -0.017775      0.008539      0.034887
      1.76547     12.65748      6.73644         0.008770     -0.006062     -0.006409
      4.41951     12.42488      6.55125        -0.005981     -0.003780      0.036083
      4.68692     14.26866      9.28665         0.015336      0.011698     -0.001989
     11.52629     11.27172      9.50506        -0.004180     -0.020593      0.003967
      2.91666     15.65960      6.72114        -0.007357     -0.000258     -0.000282
      0.29912     14.97765      6.26619        -0.011431      0.012794     -0.014513
      3.23438     11.93267      8.82442        -0.006975     -0.004656     -0.003197
      1.85092     14.51113     13.77488        -0.008816      0.006079     -0.003530
      1.94477     12.65808     11.62287         0.008439      0.013213      0.001232
      4.59876     12.42450     11.43997         0.005974      0.002478      0.024857
      4.86703     14.26889     14.17261         0.005546      0.024162     -0.007322
     11.70433     11.27203     14.39398        -0.014703     -0.013456      0.004247
      3.09655     15.66084     11.60869        -0.021912     -0.004566      0.012315
      0.47750     14.98014     11.15389         0.002790      0.005433     -0.010018
      3.41241     11.93405     13.71287        -0.014141     -0.008011     -0.010427
      7.16711      3.73402      4.22227         0.006291     -0.002326      0.022682
      7.25545      1.88972      2.06869         0.014222     -0.009309     -0.001800
      9.91351      1.64915      1.89665        -0.018653     -0.009596      0.038527
     10.18653      3.50082      4.63420         0.005671     -0.019009      0.001897
      5.66488      0.49764      4.39087        -0.021433      0.007661      0.010759
      8.42168      4.88679      2.05829        -0.008261      0.018894      0.005060
      5.80271      4.22583      1.60659        -0.005008      0.003461     -0.002134
      8.71916      1.17919      4.16512         0.003125     -0.006198     -0.007263
      7.34358      3.73145      9.10902         0.005494     -0.002917      0.045574
      7.43564      1.88975      6.95478         0.002931     -0.023946     -0.008756
     10.09275      1.64747      6.78600        -0.009027     -0.005777     -0.000975
     10.36262      3.50067      9.52428         0.021008     -0.001220      0.002687
      5.84198      0.49756      9.27764        -0.012999      0.006067      0.003586
      8.59960      4.88640      6.94762        -0.011543      0.010646      0.000617
      5.98117      4.22459      6.49519        -0.018823      0.009506     -0.009325
      8.89724      1.18059      9.05248        -0.002308     -0.009922      0.007436
      7.52417      3.73371     13.99758        -0.005473      0.003681      0.038786
      7.61444      1.88996     11.84326         0.009544     -0.005221     -0.000228
     10.27243      1.64744     11.67324        -0.019511     -0.006239      0.021672
     10.54343      3.50115     14.41170         0.009443      0.009091     -0.006730
      6.02107      0.49904     14.16758        -0.006025      0.001973     -0.001239
      8.77877      4.88726     11.83404        -0.011574      0.011447      0.005791
      6.15964      4.22555     11.38313        -0.010380      0.004648     -0.009990
      9.07687      1.18149     13.94161        -0.011918     -0.012723     -0.012363
      7.16431      9.11004      4.22412        -0.016540      0.004385      0.007689
      7.25450      7.26999      2.07298         0.021867     -0.000926     -0.005400
      9.91157      7.04809      1.89421        -0.022594     -0.006395      0.036296
     10.18072      8.88818      4.63189         0.007762     -0.007369     -0.009542
      5.67008      5.88848      4.39013        -0.015786      0.007610      0.007527
      8.41703     10.27115      2.05948        -0.023372     -0.016811      0.004642
      5.79803      9.60691      1.60711        -0.000730      0.010012     -0.008118
      8.72442      6.55106      4.16540         0.007667     -0.006980     -0.015239
      7.34301      9.11031      9.11187        -0.019798      0.005993      0.032311
      7.43205      7.27021      6.96266         0.014488     -0.022718     -0.012550
     10.08873      7.04843      6.78391        -0.016558     -0.006190      0.010888
     10.35914      8.88860      9.51944         0.024315     -0.002423     -0.003264
      5.84859      5.88752      9.27700        -0.023911      0.013804      0.006644
      8.59629     10.26922      6.94837        -0.015737     -0.000687      0.002862
      5.97808      9.60666      6.49418        -0.001726      0.009505     -0.007743
      8.90265      6.55131      9.05380         0.001457     -0.009757     -0.007773
      7.52020      9.11003     14.00144        -0.017847      0.005883      0.013300
      7.61212      7.27025     11.84969         0.009734      0.007243     -0.008190
     10.26886      7.04845     11.67087        -0.014854     -0.004150      0.008776
     10.53656      8.88815     14.40904         0.016451      0.024451     -0.010895
      6.02781      5.88944     14.16598        -0.014312      0.002409      0.001706
      8.77476     10.27019     11.83671        -0.018517     -0.008989      0.007651
      6.15581      9.60699     11.38293         0.008612      0.007269     -0.014976
      9.08277      6.55140     13.94105        -0.002959     -0.010506     -0.008813
      7.16762     14.51088      4.22690        -0.020470      0.008322      0.022398
      7.25818     12.65803      2.07787         0.018370      0.003534      0.001816
      9.91233     12.42695      1.89146         0.004695      0.002076      0.049929
     10.18294     14.26870      4.62611         0.007842      0.000677     -0.000776
      5.67422     11.27115      4.38767        -0.013613     -0.006207      0.004156
      8.41074     15.66102      2.06060        -0.011733     -0.004284      0.003879
      5.79260     14.97850      1.60611         0.000319      0.008863      0.008588
      8.72834     11.93305      4.16569        -0.011987     -0.006214     -0.014406
      7.34500     14.50952      9.11460        -0.018137      0.009552      0.036085
      7.43868     12.65752      6.96542         0.009930     -0.006019     -0.005586
     10.09275     12.42493      6.78028        -0.005967     -0.003873      0.036877
     10.36015     14.26856      9.51561         0.015681      0.015253     -0.002263
      5.85311     11.27166      9.27607        -0.005236     -0.017275      0.003267
      8.58988     15.65963      6.95017        -0.006731     -0.001746     -0.001153
      5.97230     14.97764      6.49526        -0.010939      0.012695     -0.016027
      8.90763     11.93270      9.05349        -0.007885     -0.004833     -0.004748
      7.52412     14.51117     14.00402        -0.005999      0.004769     -0.005682
      7.61797     12.65811     11.85196         0.009458      0.012962      0.001675
     10.27196     12.42448     11.66898         0.006895      0.003306      0.024440
     10.54022     14.26881     14.40166         0.005868      0.026550     -0.007695
      6.03107     11.27200     14.16494        -0.013947     -0.013137      0.003629
      8.76980     15.66090     11.83777        -0.022392     -0.006391      0.011839
      6.15075     14.98016     11.38296         0.003156      0.005591     -0.011140
      9.08567     11.93402     13.94189        -0.014755     -0.008107     -0.009459
     11.48822      4.35836      5.12717        -0.012458     -0.001285     -0.021095
      2.88161      1.03230      2.33999         0.009393      0.006629     -0.009763
     11.66626      4.35781     10.01500        -0.031196     -0.005296     -0.019934
      3.06016      1.03129      7.22787         0.017797      0.015209     -0.010640
     11.84551      4.35947     14.90283        -0.004284     -0.008944     -0.017563
      3.23941      1.03267     12.11681         0.024996      0.000056     -0.023468
     11.48548      9.74069      5.12605         0.016004     -0.002923     -0.010336
      2.88647      6.41736      2.33876         0.004897      0.010103     -0.006778
     11.66450      9.74118     10.01443         0.000843     -0.014572     -0.009232
      3.06361      6.41672      7.22748         0.015248      0.020559     -0.008141
     11.84150      9.74153     14.90311         0.013705     -0.012922     -0.014020
      3.24376      6.41763     12.11462         0.011847      0.005441     -0.005422
     11.48108     15.12604      5.12841         0.027050     -0.004515     -0.022315
      2.88840     11.80070      2.33938        -0.031047      0.008684     -0.018069
     11.65932     15.12650     10.01575         0.013230     -0.010594     -0.007908
      3.06755     11.79917      7.22741        -0.003521      0.008957     -0.017264
     11.83801     15.12757     14.90367         0.019112     -0.021959     -0.010838
      3.24651     11.80022     12.11571        -0.016328      0.004165     -0.016433
      5.81498      4.35841      4.89817        -0.011540     -0.002021     -0.021567
      8.55471      1.03226      2.56909         0.014149      0.007210     -0.013257
      5.99299      4.35780      9.78595        -0.030396     -0.004103     -0.018391
      8.73333      1.03122      7.45696         0.022163      0.019043     -0.013969
      6.17227      4.35948     14.67376        -0.003461     -0.009288     -0.015630
      8.91262      1.03269     12.34589         0.024752      0.000493     -0.026001
      5.81222      9.74075      4.89696         0.016914     -0.006329     -0.008198
      8.55972      6.41736      2.56783         0.004125      0.008540     -0.009517
      5.99129      9.74115      9.78537         0.000224     -0.013324     -0.007403
      8.73692      6.41673      7.45651         0.013250      0.020614     -0.008112
      6.16825      9.74153     14.67409         0.014248     -0.012657     -0.013459
      8.91696      6.41766     12.34380         0.012431      0.003445     -0.011230
      5.80784     15.12600      4.89937         0.027202     -0.002954     -0.019614
      8.56163     11.80072      2.56840        -0.029359      0.007498     -0.014940
      5.98612     15.12651      9.78673         0.013141     -0.009540     -0.007330
      8.74080     11.79920      7.45644        -0.004454      0.008117     -0.017200
      6.16485     15.12753     14.67471         0.016386     -0.019459     -0.011224
      8.91978     11.80023     12.34477        -0.017196      0.005355     -0.018269
 -----------------------------------------------------------------------------------
    total drift:                                0.044844     -0.002179     -4.230801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15387293 eV

  energy  without entropy=    -2068.15387293  energy(sigma->0) =    -2068.15387293

 d Force = 0.9746891E-03[ 0.163E-03, 0.179E-02]  d Energy = 0.9583536E-03 0.163E-04
 d Force =-0.8046125E+01[-0.804E+01,-0.805E+01]  d Ewald  =-0.1811773E+02 0.101E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9019: real time      2.9035


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.0878
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23609.75 KBytes
  max/ min on nodes  :       5902.73       5902.11

    ORTHCH:  cpu time      1.0002: real time      1.0010
     LOOP+:  cpu time     92.0997: real time     92.2844


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1098: real time      1.1102
    SETDIJ:  cpu time      1.7488: real time      1.7497
     EDDAV:  cpu time     13.7077: real time     13.7168
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3858: real time      0.3868
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.9544: real time     16.9660

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.5984148E-03  (-0.3609292E-01)
 number of electron    1296.0000027 magnetization     144.0000016
 augmentation part      230.4163914 magnetization     100.9497297

 Broyden mixing:
  rms(total) = 0.34057E-01    rms(broyden)= 0.33988E-01
  rms(prec ) = 0.34688E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.14513698
  Ewald energy   TEWEN  =    -59994.66587141
  -Hartree energ DENC   =    -29174.72897611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.14177029
  PAW double counting   =    190113.59010130  -190988.65509682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7961.28229010
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15319130 eV

  energy without entropy =    -2068.15319130  energy(sigma->0) =    -2068.15319130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1216: real time      1.1384
    SETDIJ:  cpu time      1.7648: real time      1.7656
    EDDIAG:  cpu time      2.5537: real time      2.5558
  RMM-DIIS:  cpu time      8.5035: real time      8.5120
    ORTHCH:  cpu time      0.7430: real time      0.7430
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3556: real time      0.3561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.0443: real time     15.0731

 eigenvalue-minimisations  :  3614
 total energy-change (2. order) :-0.1490277E-02  (-0.8584681E-03)
 number of electron    1296.0000027 magnetization     144.0000016
 augmentation part      230.4232192 magnetization     100.9518457

 Broyden mixing:
  rms(total) = 0.24678E-01    rms(broyden)= 0.24650E-01
  rms(prec ) = 0.25038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.5869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.14513698
  Ewald energy   TEWEN  =    -59994.66587141
  -Hartree energ DENC   =    -29176.86708080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.29529785
  PAW double counting   =    190146.33099274  -191021.35356089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7959.34163061
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15468158 eV

  energy without entropy =    -2068.15468158  energy(sigma->0) =    -2068.15468158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1235: real time      1.1371
    SETDIJ:  cpu time      1.7655: real time      1.7663
    EDDIAG:  cpu time      2.4110: real time      2.4127
  RMM-DIIS:  cpu time      8.7521: real time      8.7604
    ORTHCH:  cpu time      0.7943: real time      0.7949
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3640: real time      0.3640
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.2129: real time     15.2378

 eigenvalue-minimisations  :  3737
 total energy-change (2. order) :-0.6050101E-03  (-0.1716028E-03)
 number of electron    1296.0000027 magnetization     144.0000016
 augmentation part      230.4037959 magnetization     100.9520287

 Broyden mixing:
  rms(total) = 0.16714E-01    rms(broyden)= 0.16678E-01
  rms(prec ) = 0.17055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.7142  0.4064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.14513698
  Ewald energy   TEWEN  =    -59994.66587141
  -Hartree energ DENC   =    -29177.52550171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.31504942
  PAW double counting   =    190153.52707536  -191028.59688922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7958.65632058
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15528659 eV

  energy without entropy =    -2068.15528659  energy(sigma->0) =    -2068.15528659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1247: real time      1.1393
    SETDIJ:  cpu time      1.7699: real time      1.7708
    EDDIAG:  cpu time      2.4641: real time      2.4660
  RMM-DIIS:  cpu time      7.5998: real time      7.6069
    ORTHCH:  cpu time      0.7798: real time      0.7802
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.7389: real time     13.7637

 eigenvalue-minimisations  :  3031
 total energy-change (2. order) :-0.9588536E-04  (-0.3665199E-04)
 number of electron    1296.0000027 magnetization     144.0000016
 augmentation part      230.4037959 magnetization     100.9520287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3257.14513698
  Ewald energy   TEWEN  =    -59994.66587141
  -Hartree energ DENC   =    -29177.78039614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.34313185
  PAW double counting   =    190156.35116523  -191031.38403060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7958.46655295
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15538248 eV

  energy without entropy =    -2068.15538248  energy(sigma->0) =    -2068.15538248


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7241       2 -54.7249       3 -54.7247       4 -54.7270       5 -54.7246
       6 -54.7270       7 -54.7205       8 -54.7200       9 -54.7221      10 -54.7200
      11 -54.7199      12 -54.7223      13 -54.7271      14 -54.7245      15 -54.7271
      16 -54.7242      17 -54.7253      18 -54.7248      19 -54.7242      20 -54.7250
      21 -54.7244      22 -54.7268      23 -54.7247      24 -54.7271      25 -54.7204
      26 -54.7198      27 -54.7222      28 -54.7201      29 -54.7197      30 -54.7223
      31 -54.7270      32 -54.7249      33 -54.7272      34 -54.7245      35 -54.7252
      36 -54.7249      37 -76.9951      38 -76.9791      39 -77.0075      40 -76.9703
      41 -77.2714      42 -77.2651      43 -76.9103      44 -76.9063      45 -76.9987
      46 -76.9821      47 -77.0048      48 -76.9721      49 -77.2700      50 -77.2686
      51 -76.9118      52 -76.9078      53 -76.9975      54 -76.9800      55 -77.0061
      56 -76.9729      57 -77.2730      58 -77.2665      59 -76.9101      60 -76.9088
      61 -76.9958      62 -76.9728      63 -76.9958      64 -76.9735      65 -77.2603
      66 -77.2596      67 -76.9017      68 -76.9025      69 -76.9956      70 -76.9740
      71 -76.9952      72 -76.9725      73 -77.2590      74 -77.2610      75 -76.9044
      76 -76.9014      77 -76.9955      78 -76.9734      79 -76.9955      80 -76.9741
      81 -77.2615      82 -77.2599      83 -76.9026      84 -76.9043      85 -77.0060
      86 -76.9724      87 -76.9987      88 -76.9799      89 -77.2663      90 -77.2700
      91 -76.9074      92 -76.9100      93 -77.0074      94 -76.9727      95 -76.9973
      96 -76.9794      97 -77.2653      98 -77.2726      99 -76.9087     100 -76.9105
     101 -77.0048     102 -76.9703     103 -76.9955     104 -76.9822     105 -77.2683
     106 -77.2716     107 -76.9062     108 -76.9110     109 -76.9953     110 -76.9791
     111 -77.0074     112 -76.9703     113 -77.2712     114 -77.2651     115 -76.9104
     116 -76.9063     117 -76.9986     118 -76.9821     119 -77.0048     120 -76.9719
     121 -77.2700     122 -77.2686     123 -76.9117     124 -76.9078     125 -76.9976
     126 -76.9802     127 -77.0061     128 -76.9729     129 -77.2729     130 -77.2665
     131 -76.9100     132 -76.9087     133 -76.9960     134 -76.9729     135 -76.9959
     136 -76.9732     137 -77.2604     138 -77.2593     139 -76.9015     140 -76.9026
     141 -76.9957     142 -76.9740     143 -76.9954     144 -76.9724     145 -77.2590
     146 -77.2610     147 -76.9045     148 -76.9016     149 -76.9955     150 -76.9734
     151 -76.9957     152 -76.9742     153 -77.2615     154 -77.2598     155 -76.9027
     156 -76.9043     157 -77.0061     158 -76.9723     159 -76.9987     160 -76.9800
     161 -77.2664     162 -77.2700     163 -76.9075     164 -76.9101     165 -77.0074
     166 -76.9729     167 -76.9974     168 -76.9796     169 -77.2652     170 -77.2727
     171 -76.9085     172 -76.9106     173 -77.0047     174 -76.9703     175 -76.9955
     176 -76.9822     177 -77.2683     178 -77.2717     179 -76.9062     180 -76.9111
     181 -89.9438     182 -89.9508     183 -89.9447     184 -89.9512     185 -89.9442
     186 -89.9511     187 -89.9463     188 -89.9471     189 -89.9473     190 -89.9479
     191 -89.9481     192 -89.9465     193 -89.9509     194 -89.9447     195 -89.9511
     196 -89.9441     197 -89.9512     198 -89.9442     199 -89.9437     200 -89.9508
     201 -89.9447     202 -89.9511     203 -89.9441     204 -89.9510     205 -89.9464
     206 -89.9472     207 -89.9470     208 -89.9477     209 -89.9480     210 -89.9466
     211 -89.9508     212 -89.9448     213 -89.9512     214 -89.9443     215 -89.9511
     216 -89.9442



 E-fermi :   1.2071     XC(G=0): -10.2953     alpha+bet : -9.3102

 Fermi energy:         1.2070722263

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7174      1.00000
      2     -19.5652      1.00000
      3     -19.5628      1.00000
      4     -19.5472      1.00000
      5     -19.5460      1.00000
      6     -19.4720      1.00000
      7     -19.4719      1.00000
      8     -19.4212      1.00000
      9     -19.4205      1.00000
     10     -19.4187      1.00000
     11     -19.4173      1.00000
     12     -19.4160      1.00000
     13     -19.4159      1.00000
     14     -19.3989      1.00000
     15     -19.3988      1.00000
     16     -19.3942      1.00000
     17     -19.3941      1.00000
     18     -19.3546      1.00000
     19     -19.3545      1.00000
     20     -19.3311      1.00000
     21     -19.3310      1.00000
     22     -19.3271      1.00000
     23     -19.3269      1.00000
     24     -19.2929      1.00000
     25     -19.2928      1.00000
     26     -19.2904      1.00000
     27     -19.2902      1.00000
     28     -19.2735      1.00000
     29     -19.2704      1.00000
     30     -19.2698      1.00000
     31     -19.2692      1.00000
     32     -19.2529      1.00000
     33     -19.2524      1.00000
     34     -19.2502      1.00000
     35     -19.2492      1.00000
     36     -19.2046      1.00000
     37     -18.3778      1.00000
     38     -18.3757      1.00000
     39     -18.3755      1.00000
     40     -18.3748      1.00000
     41     -18.3729      1.00000
     42     -18.3724      1.00000
     43     -18.3100      1.00000
     44     -18.3067      1.00000
     45     -18.3067      1.00000
     46     -18.3027      1.00000
     47     -18.3026      1.00000
     48     -18.2997      1.00000
     49     -18.2997      1.00000
     50     -18.2952      1.00000
     51     -18.2951      1.00000
     52     -18.2769      1.00000
     53     -18.2768      1.00000
     54     -18.2753      1.00000
     55     -18.2752      1.00000
     56     -18.2636      1.00000
     57     -18.2616      1.00000
     58     -18.2373      1.00000
     59     -18.2372      1.00000
     60     -18.2281      1.00000
     61     -18.2277      1.00000
     62     -18.2266      1.00000
     63     -18.2263      1.00000
     64     -18.1862      1.00000
     65     -18.1861      1.00000
     66     -18.1644      1.00000
     67     -18.1644      1.00000
     68     -18.1295      1.00000
     69     -18.1279      1.00000
     70     -18.0991      1.00000
     71     -18.0983      1.00000
     72     -18.0962      1.00000
     73     -18.0961      1.00000
     74     -18.0722      1.00000
     75     -18.0722      1.00000
     76     -18.0718      1.00000
     77     -18.0717      1.00000
     78     -18.0589      1.00000
     79     -18.0438      1.00000
     80     -18.0364      1.00000
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    895      12.2565      0.00000
    896      12.2677      0.00000
 Fermi energy:         1.2070722263

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4809      1.00000
      2     -19.3251      1.00000
      3     -19.3215      1.00000
      4     -19.3085      1.00000
      5     -19.3073      1.00000
      6     -19.2293      1.00000
      7     -19.2293      1.00000
      8     -19.1785      1.00000
      9     -19.1777      1.00000
     10     -19.1754      1.00000
     11     -19.1753      1.00000
     12     -19.1746      1.00000
     13     -19.1734      1.00000
     14     -19.1500      1.00000
     15     -19.1499      1.00000
     16     -19.1447      1.00000
     17     -19.1446      1.00000
     18     -19.1128      1.00000
     19     -19.1127      1.00000
     20     -19.0849      1.00000
     21     -19.0848      1.00000
     22     -19.0795      1.00000
     23     -19.0793      1.00000
     24     -19.0446      1.00000
     25     -19.0445      1.00000
     26     -19.0408      1.00000
     27     -19.0405      1.00000
     28     -19.0238      1.00000
     29     -19.0229      1.00000
     30     -19.0099      1.00000
     31     -19.0043      1.00000
     32     -18.9978      1.00000
     33     -18.9971      1.00000
     34     -18.9932      1.00000
     35     -18.9922      1.00000
     36     -18.9496      1.00000
     37     -18.2026      1.00000
     38     -18.2005      1.00000
     39     -18.1714      1.00000
     40     -18.1700      1.00000
     41     -18.1692      1.00000
     42     -18.1678      1.00000
     43     -18.0878      1.00000
     44     -18.0877      1.00000
     45     -18.0829      1.00000
     46     -18.0828      1.00000
     47     -18.0828      1.00000
     48     -18.0787      1.00000
     49     -18.0786      1.00000
     50     -18.0750      1.00000
     51     -18.0749      1.00000
     52     -18.0601      1.00000
     53     -18.0600      1.00000
     54     -18.0581      1.00000
     55     -18.0580      1.00000
     56     -18.0151      1.00000
     57     -18.0134      1.00000
     58     -17.9921      1.00000
     59     -17.9907      1.00000
     60     -17.9901      1.00000
     61     -17.9886      1.00000
     62     -17.9776      1.00000
     63     -17.9775      1.00000
     64     -17.9395      1.00000
     65     -17.9395      1.00000
     66     -17.9188      1.00000
     67     -17.9187      1.00000
     68     -17.8918      1.00000
     69     -17.8880      1.00000
     70     -17.8830      1.00000
     71     -17.8817      1.00000
     72     -17.8591      1.00000
     73     -17.8299      1.00000
     74     -17.8299      1.00000
     75     -17.7733      1.00000
     76     -17.7732      1.00000
     77     -17.7715      1.00000
     78     -17.7714      1.00000
     79     -17.7621      1.00000
     80     -17.7579      1.00000
     81     -17.7562      1.00000
     82     -17.7518      1.00000
     83     -17.7482      1.00000
     84     -17.7477      1.00000
     85     -17.7476      1.00000
     86     -17.7337      1.00000
     87     -17.7336      1.00000
     88     -17.7310      1.00000
     89     -17.7297      1.00000
     90     -17.7259      1.00000
     91     -17.7245      1.00000
     92     -17.7082      1.00000
     93     -17.7082      1.00000
     94     -17.7040      1.00000
     95     -17.7039      1.00000
     96     -17.6861      1.00000
     97     -17.6861      1.00000
     98     -17.6805      1.00000
     99     -17.6804      1.00000
    100     -17.6766      1.00000
    101     -17.6761      1.00000
    102     -17.6707      1.00000
    103     -17.6701      1.00000
    104     -17.6701      1.00000
    105     -17.6700      1.00000
    106     -17.6629      1.00000
    107     -17.6627      1.00000
    108     -17.6571      1.00000
    109     -17.6530      1.00000
    110     -17.6529      1.00000
    111     -17.6495      1.00000
    112     -17.6494      1.00000
    113     -17.6383      1.00000
    114     -17.6378      1.00000
    115     -17.6360      1.00000
    116     -17.6355      1.00000
    117     -17.6263      1.00000
    118     -17.6216      1.00000
    119     -17.6146      1.00000
    120     -17.6145      1.00000
    121     -17.6107      1.00000
    122     -17.6091      1.00000
    123     -17.6085      1.00000
    124     -17.6084      1.00000
    125     -17.6058      1.00000
    126     -17.6053      1.00000
    127     -17.6052      1.00000
    128     -17.6042      1.00000
    129     -17.6000      1.00000
    130     -17.5994      1.00000
    131     -17.5978      1.00000
    132     -17.5963      1.00000
    133     -17.5907      1.00000
    134     -17.5899      1.00000
    135     -17.5898      1.00000
    136     -17.5698      1.00000
    137     -17.5697      1.00000
    138     -17.5668      1.00000
    139     -17.5667      1.00000
    140     -17.5599      1.00000
    141     -17.5598      1.00000
    142     -17.5474      1.00000
    143     -17.5441      1.00000
    144     -17.5091      1.00000
    145      -6.3564      1.00000
    146      -6.3547      1.00000
    147      -6.3123      1.00000
    148      -6.2544      1.00000
    149      -6.2532      1.00000
    150      -6.2255      1.00000
    151      -6.2255      1.00000
    152      -6.2021      1.00000
    153      -6.2020      1.00000
    154      -6.1647      1.00000
    155      -6.1644      1.00000
    156      -6.1639      1.00000
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    158      -6.1600      1.00000
    159      -6.1333      1.00000
    160      -6.1333      1.00000
    161      -6.1166      1.00000
    162      -6.1118      1.00000
    163      -6.1065      1.00000
    164      -6.1057      1.00000
    165      -6.1012      1.00000
    166      -6.1004      1.00000
    167      -6.0596      1.00000
    168      -6.0596      1.00000
    169      -6.0558      1.00000
    170      -6.0558      1.00000
    171      -6.0401      1.00000
    172      -6.0318      1.00000
    173      -6.0313      1.00000
    174      -6.0313      1.00000
    175      -6.0246      1.00000
    176      -6.0245      1.00000
    177      -5.9716      1.00000
    178      -5.9714      1.00000
    179      -5.9646      1.00000
    180      -5.9646      1.00000
    181      -4.8947      1.00000
    182      -4.8305      1.00000
    183      -4.8274      1.00000
    184      -4.7379      1.00000
    185      -4.7378      1.00000
    186      -4.7160      1.00000
    187      -4.7147      1.00000
    188      -4.7131      1.00000
    189      -4.7126      1.00000
    190      -4.7125      1.00000
    191      -4.7119      1.00000
    192      -4.7113      1.00000
    193      -4.7112      1.00000
    194      -4.6964      1.00000
    195      -4.6963      1.00000
    196      -4.6922      1.00000
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    198      -4.6468      1.00000
    199      -4.6457      1.00000
    200      -4.6216      1.00000
    201      -4.6213      1.00000
    202      -4.6212      1.00000
    203      -4.6209      1.00000
    204      -4.5742      1.00000
    205      -4.5734      1.00000
    206      -4.5730      1.00000
    207      -4.5723      1.00000
    208      -4.5696      1.00000
    209      -4.5695      1.00000
    210      -4.5674      1.00000
    211      -4.5674      1.00000
    212      -4.5524      1.00000
    213      -4.5442      1.00000
    214      -4.5441      1.00000
    215      -4.4956      1.00000
    216      -4.4942      1.00000
    217      -4.4310      1.00000
    218      -4.4309      1.00000
    219      -4.4299      1.00000
    220      -4.4279      1.00000
    221      -4.4254      1.00000
    222      -4.4253      1.00000
    223      -4.4108      1.00000
    224      -4.4096      1.00000
    225      -4.4089      1.00000
    226      -4.4083      1.00000
    227      -4.3194      1.00000
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    229      -4.3176      1.00000
    230      -4.3175      1.00000
    231      -4.3175      1.00000
    232      -4.3169      1.00000
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    234      -4.3161      1.00000
    235      -4.3139      1.00000
    236      -4.3138      1.00000
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    238      -4.3108      1.00000
    239      -4.3088      1.00000
    240      -4.3087      1.00000
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    242      -4.3030      1.00000
    243      -4.2792      1.00000
    244      -4.2788      1.00000
    245      -4.2485      1.00000
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    248      -4.2366      1.00000
    249      -4.1518      1.00000
    250      -4.1518      1.00000
    251      -4.1159      1.00000
    252      -4.1010      1.00000
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    255      -4.0762      1.00000
    256      -4.0679      1.00000
    257      -4.0677      1.00000
    258      -4.0666      1.00000
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    260      -4.0597      1.00000
    261      -4.0585      1.00000
    262      -4.0576      1.00000
    263      -4.0566      1.00000
    264      -4.0422      1.00000
    265      -4.0404      1.00000
    266      -4.0287      1.00000
    267      -4.0247      1.00000
    268      -3.9978      1.00000
    269      -3.9977      1.00000
    270      -3.9927      1.00000
    271      -3.9921      1.00000
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    274      -3.9914      1.00000
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    278      -3.9080      1.00000
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    280      -3.9073      1.00000
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    896      12.6171      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.689  -0.066  -0.101  -0.049  -0.150 -11.080  -0.063  -0.097
 -0.066 -10.964   0.035  -0.123  -0.025  -0.063 -11.346   0.034
 -0.101   0.035 -10.507   0.041   0.140  -0.097   0.034 -10.903
 -0.049  -0.123   0.041 -10.714   0.050  -0.047  -0.120   0.039
 -0.150  -0.025   0.140   0.050 -10.657  -0.145  -0.024   0.135
-11.080  -0.063  -0.097  -0.047  -0.145 -11.432  -0.061  -0.093
 -0.063 -11.346   0.034  -0.120  -0.024  -0.061 -11.689   0.033
 -0.097   0.034 -10.903   0.039   0.135  -0.093   0.033 -11.262
 -0.047  -0.120   0.039 -11.104   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.048  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.009   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.701   0.029   0.223   0.105   0.095  -8.198   0.028   0.215
  0.029  -7.551  -0.031   0.004   0.024   0.028  -8.052  -0.030
  0.223  -0.031  -7.889  -0.008  -0.235   0.215  -0.030  -8.380
  0.105   0.004  -0.008  -7.596  -0.125   0.102   0.004  -0.008
  0.095   0.024  -0.235  -0.125  -7.710   0.092   0.024  -0.227
 -8.198   0.028   0.215   0.102   0.092  -8.652   0.027   0.208
  0.028  -8.052  -0.030   0.004   0.024   0.027  -8.511  -0.029
  0.215  -0.030  -8.380  -0.008  -0.227   0.208  -0.029  -8.829
  0.102   0.004  -0.008  -8.096  -0.121   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.121  -8.206   0.089   0.024  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.007   0.048  -0.121   0.112  -0.031   0.008
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.956  -0.282   2.066  -1.578   1.819  -9.305   0.338  -1.318   1.890  -1.206  -0.688   0.114  -0.705  -0.183  -0.976   0.107
 -0.282  10.842   0.348   0.031  -1.924   0.337  -8.537  -0.404   0.042   2.004   0.188  -0.036   0.788  -0.290  -0.033  -0.116
  2.066   0.348   9.194  -2.112  -2.457  -1.316  -0.405  -8.252   1.800   1.627   0.089  -0.065   0.003  -1.302  -0.125   0.012
 -1.578   0.031  -2.112  10.108   0.553   1.892   0.040   1.797  -8.014  -0.837  -0.499   0.047   0.033   0.517   0.745  -0.006
  1.819  -1.924  -2.457   0.553   9.937  -1.206   2.001   1.632  -0.834  -8.402   0.705  -0.076  -1.041   0.224   0.259   0.164
 -9.305   0.337  -1.316   1.892  -1.206   8.920  -0.403   0.650  -2.204   0.691   0.736  -0.140   0.720   0.167   1.079  -0.107
  0.338  -8.537  -0.405   0.040   2.001  -0.403   7.551   0.471  -0.119  -2.098  -0.194   0.043  -0.823   0.311   0.046   0.130
 -1.318  -0.404  -8.252   1.797   1.632   0.650   0.471   8.496  -1.572  -0.880  -0.102   0.062   0.026   1.424   0.033  -0.013
  1.890   0.042   1.800  -8.014  -0.834  -2.204  -0.119  -1.572   7.212   1.127   0.542  -0.074  -0.020  -0.549  -0.806   0.003
 -1.206   2.004   1.627  -0.837  -8.402   0.691  -2.098  -0.880   1.127   8.104  -0.805   0.113   1.106  -0.196  -0.350  -0.183
 -0.688   0.188   0.089  -0.499   0.705   0.736  -0.194  -0.102   0.542  -0.805   3.301  -0.617   0.080   0.038  -0.070  -0.017
  0.114  -0.036  -0.065   0.047  -0.076  -0.140   0.043   0.062  -0.074   0.113  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.705   0.788   0.003   0.033  -1.041   0.720  -0.823   0.026  -0.020   1.106   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.183  -0.290  -1.302   0.517   0.224   0.167   0.311   1.424  -0.549  -0.196   0.038  -0.004  -0.023   0.512   0.065   0.004
 -0.976  -0.033  -0.125   0.745   0.259   1.079   0.046   0.033  -0.806  -0.350  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.107  -0.116   0.012  -0.006   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.676  -0.019   2.719  -0.245   2.498  -5.090   0.043  -2.095   0.282  -1.986   0.012  -0.037  -0.318  -0.184  -0.193   0.035
 -0.019   9.226   0.070   0.175  -0.879   0.039  -6.250  -0.078  -0.124   0.757  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.719   0.070   5.215  -1.987  -3.032  -2.101  -0.085  -3.198   1.640   2.328  -0.077  -0.025   0.024  -0.338  -0.218   0.006
 -0.245   0.175  -1.987   8.207  -0.113   0.286  -0.126   1.633  -5.449  -0.004  -0.085  -0.040   0.014   0.276   0.207  -0.006
  2.498  -0.879  -3.032  -0.113   6.955  -1.992   0.752   2.332   0.003  -4.509   0.054   0.067  -0.342   0.181  -0.038   0.023
 -5.090   0.039  -2.101   0.286  -1.992   3.242  -0.046   1.649  -0.244   1.573  -0.025   0.030   0.227   0.139   0.117  -0.025
  0.043  -6.250  -0.085  -0.126   0.752  -0.046   4.129   0.070   0.088  -0.612   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.095  -0.078  -3.198   1.633   2.332   1.649   0.070   1.764  -1.311  -1.831   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.282  -0.124   1.640  -5.449   0.003  -0.244   0.088  -1.311   3.527   0.016   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.986   0.757   2.328  -0.004  -4.509   1.573  -0.612  -1.831   0.016   2.785  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.012  -0.002  -0.077  -0.085   0.054  -0.025   0.006   0.059   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.196  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.338   0.276   0.181   0.139   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.218   0.207  -0.038   0.117   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.020   7.317
    2        0.503   0.793   6.017   7.314
    3        0.504   0.796   6.021   7.321
    4        0.503   0.794   6.019   7.316
    5        0.503   0.794   6.020   7.318
    6        0.504   0.795   6.020   7.318
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.314
    9        0.503   0.794   6.019   7.317
   10        0.503   0.793   6.018   7.314
   11        0.503   0.793   6.018   7.315
   12        0.503   0.794   6.020   7.317
   13        0.503   0.794   6.018   7.316
   14        0.503   0.794   6.020   7.318
   15        0.504   0.795   6.020   7.318
   16        0.503   0.795   6.020   7.318
   17        0.503   0.793   6.018   7.314
   18        0.504   0.795   6.021   7.320
   19        0.503   0.794   6.020   7.317
   20        0.503   0.793   6.017   7.314
   21        0.504   0.796   6.021   7.321
   22        0.503   0.794   6.018   7.316
   23        0.503   0.794   6.020   7.318
   24        0.504   0.795   6.020   7.318
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.314
   27        0.503   0.794   6.019   7.317
   28        0.503   0.793   6.018   7.314
   29        0.503   0.793   6.018   7.315
   30        0.503   0.794   6.020   7.317
   31        0.503   0.794   6.018   7.316
   32        0.503   0.794   6.020   7.318
   33        0.504   0.795   6.020   7.318
   34        0.503   0.795   6.020   7.318
   35        0.503   0.793   6.017   7.314
   36        0.504   0.796   6.021   7.320
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.160
   44        1.598   3.562   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.562   0.000   5.160
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.543   0.000   5.143
   62        1.600   3.541   0.000   5.141
   63        1.599   3.543   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.543   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.543   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.543   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.543   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.562   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.562   0.000   5.160
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.141
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.562   0.000   5.159
  108        1.598   3.561   0.000   5.160
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.160
  116        1.598   3.562   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.562   0.000   5.160
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.543   0.000   5.143
  134        1.600   3.541   0.000   5.141
  135        1.599   3.543   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.543   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.543   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.543   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.543   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.561   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.562   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.160
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.141
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.562   0.000   5.159
  180        1.598   3.561   0.000   5.160
  181        0.659   1.020   0.000   1.679
  182        0.659   1.020   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.020   0.000   1.679
  189        0.659   1.020   0.000   1.679
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.020   0.000   1.679
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.020   0.000   1.679
  207        0.659   1.020   0.000   1.679
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.020   0.000   1.679
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.051 576.851 216.6871065.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.304
    2        0.021   0.069   3.217   3.307
    3        0.021   0.069   3.213   3.303
    4        0.021   0.069   3.216   3.305
    5        0.021   0.069   3.215   3.305
    6        0.021   0.069   3.215   3.305
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.214   3.304
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.214   3.304
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.215   3.305
   15        0.021   0.069   3.215   3.305
   16        0.021   0.069   3.215   3.304
   17        0.021   0.069   3.218   3.307
   18        0.021   0.069   3.214   3.303
   19        0.021   0.069   3.215   3.304
   20        0.021   0.069   3.217   3.307
   21        0.021   0.069   3.214   3.303
   22        0.021   0.069   3.216   3.305
   23        0.021   0.069   3.215   3.305
   24        0.021   0.069   3.215   3.305
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.214   3.304
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.214   3.304
   31        0.021   0.069   3.216   3.305
   32        0.021   0.069   3.215   3.305
   33        0.021   0.069   3.215   3.305
   34        0.021   0.069   3.215   3.304
   35        0.021   0.069   3.218   3.307
   36        0.021   0.069   3.214   3.303
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.145
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.145
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.053
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.143
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.143
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.145
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.145
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.145
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.145
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.142
  141        0.006   0.138   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.143
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.053
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.143
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.145
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.145
  168        0.006   0.117   0.000   0.124
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.294  18.865 115.756 136.914

    CHARGE:  cpu time      0.1233: real time      0.1233
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0253: real time      1.0258
    STRESS:  cpu time      7.3502: real time      7.3547
    FORCOR:  cpu time      1.1235: real time      1.1239
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3257.14514  3257.14514  3257.14514
  Ewald  -23386.00746-17319.88895-19289.67166    -0.44936     0.09687  1351.27103
  Hartree  8102.85016 10877.87055 10197.64164    -0.23047     0.00311   649.97620
  E(xc)   -6626.83824 -6634.29091 -6631.48433     0.00141     0.00014     2.77596
  Local   -3728.15663-12445.95121 -9839.88002     0.66791    -0.09659 -2041.26249
  n-local -2853.92976 -2778.06909 -2807.07406    -0.00756     0.00211     0.54281
  augment  2454.99948  2406.77248  2426.37644     0.00137    -0.00299    -4.37803
  Kinetic 22781.39753 22637.09076 22687.20639     0.02162    -0.01010    41.14316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.46022     0.67877     0.25954     0.00494    -0.00745     0.06865
  in kB       0.87134     0.40503     0.15487     0.00295    -0.00445     0.04096
  external pressure =        0.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2684.99
      direct lattice vectors                 reciprocal lattice vectors
    11.346996193 -0.000007596  0.457021016     0.088258691  0.000000114 -0.003218733
    -0.000017810 16.159586038  0.000085845     0.000000055  0.061882773 -0.000000331
     0.534807390  0.000077984 14.664588985    -0.002750577 -0.000000366  0.068291790

  length of vectors
    11.356196142 16.159586038 14.674337772     0.088317364  0.061882773  0.068347160


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.190E+02 0.180E+02   0.309E+02 -.185E+02 -.175E+02   0.208E+01 -.552E+00 -.499E+00   0.994E-02 0.199E-01 -.372E-02
   -.333E+02 -.164E+02 0.182E+02   0.314E+02 0.159E+02 -.178E+02   0.203E+01 0.502E+00 -.436E+00   0.123E-01 -.163E-01 0.169E-01
   -.330E+02 0.189E+02 0.182E+02   0.310E+02 -.184E+02 -.177E+02   0.208E+01 -.550E+00 -.502E+00   0.211E-01 0.232E-01 -.411E-02
   -.335E+02 -.162E+02 0.182E+02   0.315E+02 0.157E+02 -.178E+02   0.204E+01 0.504E+00 -.441E+00   0.108E-01 -.113E-01 0.222E-01
   -.328E+02 0.190E+02 0.181E+02   0.309E+02 -.185E+02 -.176E+02   0.207E+01 -.545E+00 -.501E+00   0.228E-01 0.158E-01 0.340E-02
   -.334E+02 -.162E+02 0.183E+02   0.315E+02 0.158E+02 -.179E+02   0.204E+01 0.498E+00 -.437E+00   0.278E-02 -.115E-01 0.139E-01
   -.330E+02 0.163E+02 0.184E+02   0.310E+02 -.158E+02 -.180E+02   0.206E+01 -.555E+00 -.492E+00   0.874E-02 0.268E-01 0.229E-01
   -.327E+02 -.162E+02 0.183E+02   0.308E+02 0.158E+02 -.179E+02   0.206E+01 0.548E+00 -.479E+00   -.257E-02 -.242E-01 0.173E-01
   -.328E+02 0.163E+02 0.185E+02   0.309E+02 -.158E+02 -.181E+02   0.206E+01 -.562E+00 -.482E+00   0.645E-02 0.361E-01 0.108E-01
   -.329E+02 -.164E+02 0.184E+02   0.310E+02 0.159E+02 -.180E+02   0.206E+01 0.553E+00 -.491E+00   0.731E-02 -.246E-01 0.211E-01
   -.328E+02 0.161E+02 0.183E+02   0.308E+02 -.156E+02 -.179E+02   0.206E+01 -.548E+00 -.480E+00   -.124E-02 0.239E-01 0.165E-01
   -.328E+02 -.164E+02 0.185E+02   0.308E+02 0.159E+02 -.181E+02   0.206E+01 0.564E+00 -.481E+00   0.623E-02 -.385E-01 0.956E-02
   -.334E+02 0.163E+02 0.182E+02   0.315E+02 -.158E+02 -.178E+02   0.204E+01 -.502E+00 -.440E+00   0.981E-02 0.883E-02 0.195E-01
   -.328E+02 -.190E+02 0.181E+02   0.309E+02 0.185E+02 -.176E+02   0.207E+01 0.548E+00 -.502E+00   0.230E-01 -.175E-01 0.382E-02
   -.334E+02 0.163E+02 0.183E+02   0.315E+02 -.159E+02 -.179E+02   0.204E+01 -.498E+00 -.438E+00   0.504E-02 0.109E-01 0.153E-01
   -.329E+02 -.190E+02 0.180E+02   0.309E+02 0.185E+02 -.175E+02   0.208E+01 0.552E+00 -.498E+00   0.885E-02 -.192E-01 -.543E-02
   -.332E+02 0.165E+02 0.181E+02   0.313E+02 -.160E+02 -.177E+02   0.203E+01 -.504E+00 -.436E+00   0.139E-01 0.199E-01 0.187E-01
   -.330E+02 -.189E+02 0.182E+02   0.310E+02 0.184E+02 -.177E+02   0.208E+01 0.552E+00 -.501E+00   0.216E-01 -.234E-01 -.582E-02
   -.328E+02 0.190E+02 0.180E+02   0.309E+02 -.185E+02 -.175E+02   0.208E+01 -.553E+00 -.499E+00   0.105E-01 0.212E-01 -.465E-02
   -.333E+02 -.164E+02 0.181E+02   0.314E+02 0.159E+02 -.178E+02   0.203E+01 0.502E+00 -.437E+00   0.136E-01 -.161E-01 0.189E-01
   -.330E+02 0.189E+02 0.182E+02   0.310E+02 -.184E+02 -.177E+02   0.208E+01 -.550E+00 -.503E+00   0.223E-01 0.229E-01 -.265E-02
   -.335E+02 -.162E+02 0.182E+02   0.315E+02 0.157E+02 -.178E+02   0.204E+01 0.504E+00 -.441E+00   0.119E-01 -.108E-01 0.208E-01
   -.328E+02 0.190E+02 0.181E+02   0.309E+02 -.186E+02 -.177E+02   0.207E+01 -.546E+00 -.500E+00   0.218E-01 0.171E-01 0.206E-02
   -.334E+02 -.162E+02 0.182E+02   0.315E+02 0.158E+02 -.179E+02   0.204E+01 0.499E+00 -.439E+00   0.478E-02 -.112E-01 0.164E-01
   -.330E+02 0.163E+02 0.184E+02   0.310E+02 -.158E+02 -.180E+02   0.206E+01 -.555E+00 -.492E+00   0.898E-02 0.273E-01 0.239E-01
   -.327E+02 -.162E+02 0.183E+02   0.308E+02 0.158E+02 -.179E+02   0.205E+01 0.549E+00 -.478E+00   0.271E-03 -.259E-01 0.157E-01
   -.329E+02 0.163E+02 0.185E+02   0.309E+02 -.158E+02 -.181E+02   0.206E+01 -.563E+00 -.481E+00   0.723E-02 0.384E-01 0.983E-02
   -.329E+02 -.164E+02 0.184E+02   0.310E+02 0.159E+02 -.180E+02   0.206E+01 0.553E+00 -.489E+00   0.800E-02 -.245E-01 0.198E-01
   -.328E+02 0.161E+02 0.183E+02   0.308E+02 -.156E+02 -.179E+02   0.206E+01 -.548E+00 -.478E+00   -.163E-02 0.246E-01 0.143E-01
   -.328E+02 -.164E+02 0.185E+02   0.309E+02 0.159E+02 -.181E+02   0.205E+01 0.563E+00 -.482E+00   0.896E-02 -.378E-01 0.996E-02
   -.334E+02 0.163E+02 0.182E+02   0.315E+02 -.158E+02 -.178E+02   0.204E+01 -.502E+00 -.440E+00   0.103E-01 0.872E-02 0.188E-01
   -.329E+02 -.190E+02 0.181E+02   0.309E+02 0.185E+02 -.177E+02   0.207E+01 0.546E+00 -.502E+00   0.229E-01 -.164E-01 0.352E-02
   -.334E+02 0.163E+02 0.183E+02   0.315E+02 -.159E+02 -.179E+02   0.204E+01 -.497E+00 -.438E+00   0.310E-02 0.841E-02 0.147E-01
   -.329E+02 -.190E+02 0.180E+02   0.309E+02 0.185E+02 -.175E+02   0.208E+01 0.552E+00 -.498E+00   0.837E-02 -.206E-01 -.544E-02
   -.332E+02 0.165E+02 0.181E+02   0.313E+02 -.160E+02 -.177E+02   0.203E+01 -.504E+00 -.436E+00   0.133E-01 0.195E-01 0.180E-01
   -.330E+02 -.189E+02 0.182E+02   0.310E+02 0.184E+02 -.177E+02   0.208E+01 0.553E+00 -.501E+00   0.238E-01 -.249E-01 -.636E-02
   -.807E+02 0.212E+02 -.991E+02   0.107E+03 -.321E+02 0.108E+03   -.259E+02 0.109E+02 -.890E+01   -.501E-02 -.470E-02 -.401E-02
   0.878E+02 0.101E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.262E+02 0.438E+01 0.155E+02   -.201E-01 -.841E-02 0.504E-03
   -.823E+02 -.188E+02 -.997E+02   0.108E+03 0.294E+02 0.109E+03   -.261E+02 -.106E+02 -.907E+01   0.109E-01 0.161E-01 -.134E-01
   0.863E+02 -.981E+02 0.632E+02   -.112E+03 0.102E+03 -.785E+02   0.262E+02 -.435E+01 0.153E+02   -.506E-02 0.144E-01 0.320E-02
   -.989E+02 0.556E+01 0.607E+02   0.111E+03 0.103E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   0.695E-02 0.147E-01 0.721E-03
   -.100E+03 -.405E+01 0.603E+02   0.113E+03 -.118E+02 -.761E+02   -.125E+02 0.159E+02 0.158E+02   0.870E-02 -.221E-01 0.148E-02
   0.116E+03 -.565E+02 -.369E+02   -.130E+03 0.603E+02 0.609E+02   0.136E+02 -.384E+01 -.240E+02   -.194E-02 -.295E-02 0.257E-02
   0.116E+03 0.573E+02 -.366E+02   -.129E+03 -.605E+02 0.606E+02   0.137E+02 0.323E+01 -.240E+02   0.749E-02 0.433E-02 0.775E-02
   -.804E+02 0.214E+02 -.993E+02   0.106E+03 -.323E+02 0.108E+03   -.259E+02 0.109E+02 -.890E+01   -.157E-02 -.449E-02 -.724E-02
   0.876E+02 0.101E+03 0.637E+02   -.114E+03 -.105E+03 -.793E+02   0.262E+02 0.435E+01 0.155E+02   -.112E-01 -.153E-01 -.265E-03
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   -.825E+02 0.189E+02 -.995E+02   0.109E+03 -.294E+02 0.109E+03   -.261E+02 0.105E+02 -.906E+01   0.168E-01 -.187E-01 -.162E-01
   0.864E+02 0.983E+02 0.631E+02   -.113E+03 -.103E+03 -.784E+02   0.262E+02 0.438E+01 0.153E+02   -.187E-01 -.167E-01 -.201E-02
   -.804E+02 -.214E+02 -.993E+02   0.106E+03 0.323E+02 0.108E+03   -.259E+02 -.109E+02 -.890E+01   -.770E-03 0.505E-02 -.800E-02
   0.877E+02 -.100E+03 0.635E+02   -.114E+03 0.105E+03 -.790E+02   0.262E+02 -.436E+01 0.155E+02   -.141E-01 0.167E-01 -.367E-03
   -.100E+03 0.405E+01 0.604E+02   0.112E+03 0.119E+02 -.762E+02   -.125E+02 -.159E+02 0.158E+02   0.157E-01 0.121E-01 0.365E-02
   -.990E+02 -.558E+01 0.609E+02   0.111E+03 -.103E+02 -.767E+02   -.123E+02 0.159E+02 0.158E+02   0.104E-01 -.724E-02 0.204E-02
   0.116E+03 -.572E+02 -.366E+02   -.130E+03 0.604E+02 0.605E+02   0.137E+02 -.318E+01 -.240E+02   -.168E-02 -.327E-02 -.109E-01
   0.116E+03 0.565E+02 -.368E+02   -.130E+03 -.604E+02 0.608E+02   0.136E+02 0.386E+01 -.240E+02   -.351E-02 0.119E-02 0.500E-02
   -.823E+02 0.189E+02 -.997E+02   0.108E+03 -.295E+02 0.109E+03   -.261E+02 0.106E+02 -.908E+01   0.126E-01 -.171E-01 -.110E-01
   0.863E+02 0.983E+02 0.632E+02   -.113E+03 -.103E+03 -.785E+02   0.262E+02 0.435E+01 0.153E+02   -.177E-01 -.179E-01 -.243E-02
   -.806E+02 -.213E+02 -.991E+02   0.107E+03 0.322E+02 0.108E+03   -.259E+02 -.109E+02 -.891E+01   0.103E-01 0.881E-02 -.959E-02
   0.877E+02 -.101E+03 0.634E+02   -.114E+03 0.105E+03 -.788E+02   0.262E+02 -.438E+01 0.155E+02   -.206E-01 0.874E-02 0.887E-03
   -.100E+03 0.406E+01 0.603E+02   0.113E+03 0.118E+02 -.761E+02   -.125E+02 -.159E+02 0.158E+02   0.841E-02 0.192E-01 0.182E-02
   -.991E+02 -.572E+01 0.608E+02   0.111E+03 -.102E+02 -.766E+02   -.123E+02 0.159E+02 0.158E+02   0.126E-01 0.429E-02 0.279E-02
   0.116E+03 -.572E+02 -.365E+02   -.130E+03 0.604E+02 0.604E+02   0.137E+02 -.319E+01 -.240E+02   -.326E-02 -.348E-02 0.394E-02
   0.116E+03 0.565E+02 -.369E+02   -.130E+03 -.603E+02 0.609E+02   0.136E+02 0.384E+01 -.240E+02   -.335E-02 0.192E-02 0.279E-02
   -.824E+02 0.189E+02 -.993E+02   0.108E+03 -.295E+02 0.108E+03   -.261E+02 0.106E+02 -.908E+01   0.335E-02 -.133E-01 -.121E-01
   0.863E+02 0.981E+02 0.632E+02   -.112E+03 -.102E+03 -.785E+02   0.262E+02 0.434E+01 0.153E+02   -.815E-02 -.137E-01 0.236E-02
   -.807E+02 -.212E+02 -.991E+02   0.107E+03 0.321E+02 0.108E+03   -.259E+02 -.109E+02 -.890E+01   -.588E-02 0.425E-02 -.215E-02
   0.876E+02 -.101E+03 0.637E+02   -.114E+03 0.105E+03 -.792E+02   0.262E+02 -.435E+01 0.155E+02   -.109E-01 0.153E-01 -.798E-03
   -.100E+03 0.423E+01 0.604E+02   0.113E+03 0.117E+02 -.762E+02   -.125E+02 -.159E+02 0.157E+02   0.210E-01 0.977E-02 -.372E-03
   -.989E+02 -.543E+01 0.607E+02   0.111E+03 -.104E+02 -.765E+02   -.123E+02 0.159E+02 0.158E+02   0.852E-02 -.151E-01 -.317E-03
   0.116E+03 -.572E+02 -.366E+02   -.129E+03 0.605E+02 0.606E+02   0.137E+02 -.325E+01 -.240E+02   0.552E-02 -.286E-02 0.880E-02
   0.117E+03 0.565E+02 -.367E+02   -.130E+03 -.604E+02 0.607E+02   0.136E+02 0.383E+01 -.240E+02   -.695E-02 0.220E-02 -.404E-02
   0.777E+01 -.179E+02 -.295E+01   -.737E+01 0.171E+02 0.370E+01   -.405E+00 0.785E+00 -.756E+00   -.238E-02 0.183E-04 0.674E-03
   0.791E+01 0.196E+02 -.343E+01   -.746E+01 -.187E+02 0.419E+01   -.444E+00 -.819E+00 -.742E+00   -.755E-03 0.689E-04 0.625E-03
   0.761E+01 -.179E+02 -.293E+01   -.722E+01 0.171E+02 0.370E+01   -.394E+00 0.776E+00 -.761E+00   -.254E-02 0.144E-02 0.591E-03
   0.808E+01 0.197E+02 -.331E+01   -.759E+01 -.189E+02 0.408E+01   -.467E+00 -.836E+00 -.750E+00   -.816E-03 0.406E-03 -.136E-02
   0.764E+01 -.179E+02 -.286E+01   -.723E+01 0.171E+02 0.364E+01   -.402E+00 0.782E+00 -.761E+00   -.813E-03 0.101E-02 0.358E-03
   0.808E+01 0.196E+02 -.351E+01   -.761E+01 -.187E+02 0.426E+01   -.453E+00 -.831E+00 -.736E+00   -.153E-02 -.646E-03 -.105E-03
   0.745E+01 -.192E+02 -.295E+01   -.701E+01 0.184E+02 0.374E+01   -.427E+00 0.765E+00 -.777E+00   -.966E-03 -.181E-03 -.559E-03
   0.742E+01 0.191E+02 -.312E+01   -.699E+01 -.183E+02 0.390E+01   -.428E+00 -.763E+00 -.766E+00   -.139E-02 0.518E-03 0.142E-02
   0.741E+01 -.192E+02 -.310E+01   -.698E+01 0.184E+02 0.389E+01   -.428E+00 0.762E+00 -.767E+00   -.128E-02 -.895E-03 0.958E-03
   0.747E+01 0.193E+02 -.286E+01   -.702E+01 -.185E+02 0.366E+01   -.435E+00 -.768E+00 -.780E+00   0.585E-03 -.780E-03 -.103E-02
   0.749E+01 -.193E+02 -.288E+01   -.704E+01 0.185E+02 0.368E+01   -.438E+00 0.766E+00 -.780E+00   0.987E-03 0.172E-02 -.158E-02
   0.745E+01 0.192E+02 -.296E+01   -.701E+01 -.183E+02 0.375E+01   -.430E+00 -.770E+00 -.776E+00   -.106E-02 0.125E-03 -.114E-02
   0.807E+01 -.196E+02 -.349E+01   -.760E+01 0.187E+02 0.424E+01   -.452E+00 0.834E+00 -.738E+00   -.166E-02 0.426E-03 -.249E-03
   0.762E+01 0.179E+02 -.293E+01   -.722E+01 -.171E+02 0.370E+01   -.395E+00 -.777E+00 -.762E+00   -.267E-02 -.123E-02 0.535E-03
   0.792E+01 -.195E+02 -.341E+01   -.747E+01 0.187E+02 0.418E+01   -.447E+00 0.822E+00 -.747E+00   -.654E-03 0.487E-03 0.118E-02
   0.766E+01 0.179E+02 -.285E+01   -.725E+01 -.171E+02 0.363E+01   -.402E+00 -.783E+00 -.761E+00   -.950E-03 -.127E-02 0.270E-03
   0.807E+01 -.197E+02 -.332E+01   -.759E+01 0.188E+02 0.409E+01   -.470E+00 0.838E+00 -.751E+00   -.337E-03 -.662E-03 -.124E-02
   0.778E+01 0.179E+02 -.294E+01   -.737E+01 -.171E+02 0.370E+01   -.404E+00 -.784E+00 -.760E+00   -.233E-02 -.964E-04 0.107E-02
   0.777E+01 -.179E+02 -.295E+01   -.736E+01 0.171E+02 0.370E+01   -.404E+00 0.784E+00 -.755E+00   -.231E-02 -.833E-04 0.886E-03
   0.791E+01 0.196E+02 -.342E+01   -.745E+01 -.187E+02 0.418E+01   -.445E+00 -.821E+00 -.744E+00   -.344E-03 0.961E-04 0.847E-03
   0.762E+01 -.179E+02 -.293E+01   -.723E+01 0.171E+02 0.370E+01   -.395E+00 0.776E+00 -.763E+00   -.246E-02 0.173E-02 0.590E-03
   0.807E+01 0.197E+02 -.331E+01   -.759E+01 -.189E+02 0.408E+01   -.468E+00 -.836E+00 -.749E+00   -.289E-03 0.107E-02 -.127E-02
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   0.808E+01 0.196E+02 -.351E+01   -.761E+01 -.187E+02 0.426E+01   -.452E+00 -.830E+00 -.736E+00   -.162E-02 -.754E-03 -.466E-03
   0.745E+01 -.192E+02 -.294E+01   -.701E+01 0.184E+02 0.374E+01   -.426E+00 0.767E+00 -.779E+00   -.102E-02 0.140E-03 -.315E-03
   0.742E+01 0.191E+02 -.312E+01   -.699E+01 -.183E+02 0.391E+01   -.429E+00 -.761E+00 -.766E+00   -.990E-03 0.480E-03 0.159E-02
   0.741E+01 -.192E+02 -.310E+01   -.698E+01 0.184E+02 0.389E+01   -.428E+00 0.764E+00 -.767E+00   -.119E-02 -.916E-03 0.972E-03
   0.746E+01 0.193E+02 -.286E+01   -.702E+01 -.185E+02 0.366E+01   -.434E+00 -.768E+00 -.781E+00   0.409E-03 -.103E-02 -.107E-02
   0.749E+01 -.193E+02 -.288E+01   -.704E+01 0.185E+02 0.369E+01   -.436E+00 0.766E+00 -.779E+00   0.573E-03 0.168E-02 -.181E-02
   0.744E+01 0.191E+02 -.296E+01   -.700E+01 -.183E+02 0.375E+01   -.428E+00 -.767E+00 -.774E+00   -.132E-02 0.206E-03 -.133E-02
   0.807E+01 -.196E+02 -.349E+01   -.760E+01 0.187E+02 0.424E+01   -.452E+00 0.834E+00 -.739E+00   -.196E-02 -.172E-04 -.581E-04
   0.762E+01 0.179E+02 -.292E+01   -.722E+01 -.171E+02 0.369E+01   -.395E+00 -.778E+00 -.764E+00   -.265E-02 -.134E-02 0.742E-03
   0.792E+01 -.195E+02 -.341E+01   -.746E+01 0.187E+02 0.418E+01   -.446E+00 0.822E+00 -.747E+00   -.944E-03 0.118E-04 0.135E-02
   0.767E+01 0.179E+02 -.286E+01   -.726E+01 -.171E+02 0.363E+01   -.403E+00 -.783E+00 -.761E+00   -.130E-02 -.165E-02 0.347E-03
   0.808E+01 -.197E+02 -.332E+01   -.759E+01 0.188E+02 0.409E+01   -.470E+00 0.838E+00 -.748E+00   -.758E-03 -.749E-03 -.159E-02
   0.778E+01 0.179E+02 -.293E+01   -.737E+01 -.171E+02 0.370E+01   -.404E+00 -.785E+00 -.760E+00   -.245E-02 -.217E-03 0.953E-03
 -----------------------------------------------------------------------------------------------
   -.115E+03 -.176E-01 0.107E+03   0.268E-12 0.959E-13 -.106E-12   0.115E+03 0.228E-01 -.111E+03   0.600E+00 -.715E-02 0.227E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58922      3.62749      2.21467         0.005945      0.000645     -0.003017
      4.51067      1.76185      4.77883         0.001206      0.007399     -0.000731
      1.76713      3.62643      7.10267         0.009977      0.000285     -0.009958
      4.68819      1.76199      9.66682         0.002734      0.003636     -0.002457
      1.94566      3.62761     11.99100         0.007244     -0.002713     -0.013357
      4.86702      1.76330     14.55535         0.003280      0.006050     -0.001378
      1.58603      9.00944      2.21573        -0.009409     -0.005466      0.001024
      4.51148      7.15005      4.77536        -0.012853      0.002653      0.003317
      1.76424      9.00903      7.10435        -0.011202     -0.004463      0.005420
      4.69008      7.15022      9.66233        -0.007600      0.003819      0.000752
      1.94221      9.00948     11.99339        -0.011657     -0.002786      0.001801
      4.86838      7.15053     14.55094        -0.012255      0.004555      0.004525
      1.58412     14.39781      2.22050         0.001675     -0.002495     -0.002361
      4.51507     12.53198      4.77312         0.006720      0.003650     -0.012451
      1.76287     14.39658      7.10903         0.004192     -0.006253     -0.001508
      4.69349     12.53207      9.66146         0.005895      0.000293     -0.003978
      1.94128     14.39801     11.99703         0.000679     -0.007423      0.000088
      4.87144     12.53320     14.54932         0.007600     -0.001851     -0.011769
      7.26269      3.62749      2.44322         0.006328      0.000547     -0.003585
     10.18416      1.76185      5.00733         0.000679      0.007761     -0.000621
      7.44066      3.62644      7.33120         0.009298      0.000065     -0.009449
     10.36169      1.76199      9.89538         0.002989      0.004205     -0.003016
      7.61918      3.62759     12.21951         0.006741     -0.001712     -0.014139
     10.54049      1.76330     14.78385         0.002894      0.006176     -0.001335
      7.25954      9.00940      2.44425        -0.008857     -0.003879      0.000178
     10.18497      7.15005      5.00386        -0.011934      0.003279      0.001825
      7.43773      9.00902      7.33285        -0.010662     -0.004173      0.005035
     10.36355      7.15017      9.89091        -0.007186      0.004540      0.000534
      7.61568      9.00949     12.22191        -0.011295     -0.002866      0.001381
     10.54183      7.15054     14.77945        -0.011286      0.004187      0.004232
      7.25760     14.39779      2.44906         0.001881     -0.003335     -0.002725
     10.18858     12.53197      5.00165         0.007312      0.003545     -0.012714
      7.43639     14.39659      7.33753         0.003332     -0.006058     -0.001417
     10.36700     12.53211      9.88994         0.005872     -0.000960     -0.003635
      7.61480     14.39804     12.22558         0.000204     -0.007762      0.000414
     10.54492     12.53319     14.77785         0.007863     -0.001895     -0.012054
      1.49378      3.73451      3.99349         0.002428     -0.001163      0.014289
      1.58278      1.89014      1.83945         0.006061     -0.000196     -0.003743
      4.24014      1.64883      1.66795         0.001604     -0.000962      0.019826
      4.51336      3.50031      4.40499         0.003404     -0.015160     -0.000110
     11.33777      0.49752      4.61902        -0.015226      0.001045      0.010800
      2.74813      4.88782      1.82886        -0.008508      0.010022      0.003941
      0.12916      4.22637      1.37756        -0.000198      0.001253     -0.001656
      3.04556      1.17913      3.93598         0.012104     -0.003570     -0.004461
      1.66974      3.73192      8.88053         0.002446     -0.000712      0.034271
      1.76221      1.89017      6.72559         0.001943     -0.018057     -0.007206
      4.41913      1.64719      6.55692         0.001137     -0.001636     -0.001278
      4.68930      3.50041      9.29515         0.003429     -0.008779     -0.004848
     11.51460      0.49742      9.50583        -0.010180     -0.000352      0.006457
      2.92542      4.88708      6.71826        -0.001560      0.022699      0.000882
      0.30707      4.22518      6.26633        -0.012234      0.006644     -0.011567
      3.22315      1.18043      8.82377         0.003232     -0.007840     -0.000934
      1.84959      3.73431     13.76936         0.006688     -0.001269      0.018987
      1.94079      1.89038     11.61441         0.003556      0.000701     -0.001193
      4.59805      1.64707     11.44453         0.002455      0.002331      0.009442
      4.86961      3.50111     14.18261        -0.004249     -0.001419     -0.011037
     11.69328      0.49896     14.39569        -0.003826     -0.012214      0.004138
      3.10433      4.88807     11.60486        -0.008699      0.010291      0.004884
      0.48509      4.22606     11.15429         0.000474      0.000069     -0.008068
      3.40231      1.18125     13.71261        -0.002843     -0.009385     -0.008826
      1.49052      9.11084      3.99525        -0.004527      0.001722      0.006845
      1.58182      7.27110      1.84368         0.012475      0.008149     -0.005752
      4.23801      7.04834      1.66551        -0.003502     -0.000330      0.016096
      4.50768      8.88797      4.40235         0.009458     -0.003439     -0.007871
     11.34287      5.88876      4.61793        -0.009616     -0.006127      0.011212
      2.74299     10.27187      1.82996        -0.010787      0.004215      0.006707
      0.12441      9.60784      1.37811         0.007413      0.007440     -0.010749
      3.05091      6.55119      3.93610         0.010657     -0.004769     -0.011219
      1.66872      9.11112      8.88353        -0.004796      0.001793      0.016008
      1.75865      7.27109      6.73333         0.012361     -0.008333     -0.010846
      4.41493      7.04877      6.55496        -0.006525     -0.004768      0.005309
      4.68594      8.88858      9.29004         0.013187     -0.008952     -0.005052
     11.52083      5.88787      9.50505        -0.012787     -0.003198      0.008446
      2.92192     10.27026      6.71906        -0.004673      0.007814      0.001522
      0.30406      9.60760      6.26533         0.001380      0.008655     -0.007559
      3.22852      6.55145      8.82480         0.008697     -0.007148     -0.010236
      1.84557      9.11078     13.77288        -0.006371      0.003963      0.007449
      1.93833      7.27157     11.62056         0.010199      0.002153     -0.007204
      4.59461      7.04876     11.44193        -0.004728     -0.001838      0.005570
      4.86270      8.88845     14.17973         0.012729      0.007792     -0.009999
     11.69970      5.88953     14.39413        -0.004126     -0.007979      0.001406
      3.09996     10.27093     11.60752        -0.009546      0.007885      0.010547
      0.48156      9.60791     11.15411         0.009440      0.006155     -0.012926
      3.40826      6.55155     13.71202         0.001453     -0.009088     -0.008086
      1.49377     14.51238      3.99826         0.002630     -0.001407      0.008270
      1.58541     12.65945      1.84870         0.001528      0.008902     -0.005481
      4.23928     12.42753      1.66266         0.003384      0.000635      0.031886
      4.51006     14.26929      4.39669         0.002918     -0.002684     -0.001357
     11.34728     11.27144      4.61558        -0.009396     -0.007911      0.004226
      2.73723     15.66231      1.83126        -0.010044     -0.001960      0.005861
      0.11914     14.97977      1.37739         0.004462      0.007420     -0.000417
      3.05452     11.93363      3.93629         0.000895     -0.000681     -0.006956
      1.67079     14.51100      8.88626         0.000721      0.001340      0.018901
      1.76539     12.65866      6.73645        -0.003915      0.002752     -0.010629
      4.41895     12.42534      6.55154         0.006159      0.001400      0.017622
      4.68693     14.26936      9.28640         0.006939      0.002766     -0.004154
     11.52578     11.27178      9.50405        -0.006101     -0.011655      0.003838
      2.91599     15.66080      6.72087        -0.006190      0.009720      0.004370
      0.29827     14.97891      6.26623        -0.002064      0.009067     -0.007701
      3.23354     11.93322      8.82431        -0.002238     -0.002299     -0.002086
      1.84971     14.51247     13.77521         0.001304      0.002572     -0.003153
      1.94404     12.65961     11.62304         0.005006      0.013208     -0.000511
      4.59811     12.42513     11.44018         0.000893      0.000282      0.016946
      4.86636     14.26956     14.17240         0.002605      0.016508     -0.006445
     11.70310     11.27236     14.39313        -0.003488     -0.020883      0.001492
      3.09517     15.66214     11.60879        -0.015907     -0.001901      0.010693
      0.47633     14.98127     11.15416         0.011964      0.002943     -0.003316
      3.41107     11.93454     13.71296        -0.008315     -0.005470     -0.010814
      7.16725      3.73449      4.22202         0.003077     -0.001071      0.014452
      7.25623      1.89013      2.06801         0.005896     -0.000022     -0.003767
      9.91358      1.64879      1.89644         0.001797     -0.000792      0.019806
     10.18683      3.50029      4.63343         0.003931     -0.014814      0.000258
      5.66430      0.49749      4.39053        -0.015733      0.001623      0.010812
      8.42163      4.88781      2.05739        -0.008715      0.009446      0.003941
      5.80267      4.22636      1.60605        -0.000259      0.001313     -0.001444
      8.71905      1.17913      4.16448         0.012058     -0.003608     -0.003674
      7.34325      3.73193      9.10910         0.001909     -0.000529      0.033337
      7.43572      1.89017      6.95412         0.001982     -0.017766     -0.007035
     10.09261      1.64721      6.78542         0.001582     -0.001772     -0.001393
     10.36281      3.50043      9.52366         0.003556     -0.009464     -0.004513
      5.84109      0.49743      9.27729        -0.009638     -0.000689      0.006383
      8.59894      4.88710      6.94678        -0.001642      0.022239      0.000711
      5.98057      4.22519      6.49485        -0.011353      0.006432     -0.010987
      8.89667      1.18046      9.05228         0.003170     -0.008130     -0.000938
      7.52308      3.73433     13.99784         0.006901     -0.001527      0.019326
      7.61430      1.89040     11.84285         0.003011      0.000670     -0.001276
     10.27153      1.64709     11.67307         0.002617      0.002448      0.009504
     10.54309      3.50110     14.41113        -0.003805     -0.000890     -0.010961
      6.01986      0.49896     14.16726        -0.004130     -0.011419      0.004241
      8.77778      4.88812     11.83338        -0.008303      0.009495      0.004873
      6.15858      4.22609     11.38281         0.000555     -0.000185     -0.007516
      9.07575      1.18130     13.94112        -0.002800     -0.009204     -0.008473
      7.16402      9.11085      4.22374        -0.004830      0.001613      0.007199
      7.25530      7.27108      2.07216         0.012793      0.007666     -0.005615
      9.91149      7.04833      1.89398        -0.003459     -0.000162      0.016586
     10.18119      8.88799      4.63083         0.009785     -0.004043     -0.007380
      5.66936      5.88877      4.38949        -0.009026     -0.005216      0.010409
      8.41656     10.27183      2.05850        -0.011344      0.004689      0.007223
      5.79792      9.60787      1.60663         0.007658      0.007193     -0.010613
      8.72440      6.55124      4.16460         0.010275     -0.004907     -0.011354
      7.34220      9.11115      9.11202        -0.003918      0.001102      0.015681
      7.43219      7.27105      6.96185         0.011643     -0.007272     -0.010967
     10.08841      7.04877      6.78340        -0.005873     -0.004532      0.006239
     10.35943      8.88853      9.51858         0.013775     -0.008469     -0.004741
      5.84732      5.88788      9.27652        -0.012888     -0.003599      0.008351
      8.59545     10.27026      6.94754        -0.005078      0.007993      0.002018
      5.97758      9.60761      6.49379         0.001412      0.008539     -0.006780
      8.90206      6.55146      9.05327         0.008350     -0.007137     -0.009246
      7.51907      9.11078     14.00139        -0.006346      0.003933      0.007505
      7.61181      7.27156     11.84910         0.010475      0.002793     -0.006875
     10.26809      7.04875     11.67043        -0.005120     -0.002066      0.007450
     10.53620      8.88843     14.40820         0.013173      0.008617     -0.009811
      6.02620      5.88952     14.16561        -0.003818     -0.007918      0.001452
      8.77345     10.27093     11.83598        -0.009809      0.008716      0.011271
      6.15502      9.60789     11.38261         0.009681      0.005942     -0.012297
      9.08169      6.55151     13.94060         0.001558     -0.008990     -0.008518
      7.16724     14.51235      4.22680         0.003001     -0.001530      0.008679
      7.25886     12.65941      2.07730         0.002346      0.008897     -0.005178
      9.91278     12.42756      1.89117         0.002905      0.000615      0.032754
     10.18357     14.26929      4.62522         0.003007     -0.002579     -0.001415
      5.67373     11.27146      4.38705        -0.009007     -0.008993      0.004413
      8.41068     15.66228      2.05978        -0.010004     -0.001433      0.006010
      5.79261     14.97971      1.60598         0.004028      0.007647     -0.001110
      8.72805     11.93358      4.16482         0.000891     -0.000444     -0.006277
      7.34430     14.51097      9.11478         0.000427      0.001722      0.018912
      7.43889     12.65870      6.96493        -0.003275      0.001685     -0.010278
     10.09245     12.42539      6.78006         0.006288      0.001401      0.017959
     10.36044     14.26934      9.51484         0.006353      0.003576     -0.004457
      5.85232     11.27179      9.27557        -0.006333     -0.011331      0.003796
      8.58948     15.66081      6.94938        -0.006053      0.009480      0.004335
      5.97172     14.97890      6.49475        -0.001381      0.008763     -0.006412
      8.90703     11.93325      9.05283        -0.002538     -0.002328     -0.002486
      7.52323     14.51249     14.00379         0.001806      0.002317     -0.003587
      7.61752     12.65964     11.85162         0.005413      0.013081     -0.000357
     10.27160     12.42513     11.66867         0.001633      0.000861      0.016548
     10.53983     14.26952     14.40093         0.002751      0.017132     -0.006642
      6.02959     11.27233     14.16459        -0.003572     -0.020179      0.001458
      8.76868     15.66217     11.83736        -0.015911     -0.002609      0.010294
      6.14985     14.98131     11.38271         0.012383      0.002906     -0.004006
      9.08459     11.93452     13.94148        -0.008607     -0.005579     -0.010870
     11.48815      4.35840      5.12598        -0.004632      0.004382     -0.015328
      2.88181      1.03269      2.33969         0.001115     -0.004385      0.002227
     11.66548      4.35776     10.01383        -0.007848      0.008069     -0.009585
      3.05997      1.03185      7.22770         0.008904     -0.001425     -0.001699
     11.84471      4.35935     14.90186        -0.002126      0.001745     -0.003265
      3.23894      1.03294     12.11658         0.006114     -0.007892     -0.008003
     11.48585      9.74105      5.12492         0.002576     -0.006700     -0.004522
      2.88649      6.41824      2.33841        -0.002956      0.003742      0.001402
     11.66419      9.74133     10.01346        -0.003734     -0.006523      0.000588
      3.06336      6.41766      7.22717         0.004793      0.013616      0.005063
     11.84097      9.74181     14.90212         0.004167     -0.012614      0.004216
      3.24299      6.41841     12.11454         0.001865      0.005114     -0.004646
     11.48172     15.12677      5.12721         0.005886      0.009282     -0.008112
      2.88789     11.80190      2.33883        -0.006900     -0.007513     -0.008945
     11.65934     15.12713     10.01489         0.001564      0.006657      0.000104
      3.06702     11.80037      7.22703        -0.001570     -0.002048     -0.004804
     11.83760     15.12797     14.90289         0.007390      0.001501     -0.000600
      3.24531     11.80132     12.11555        -0.004846     -0.004535     -0.013845
      5.81467      4.35844      4.89749        -0.004934      0.003190     -0.014296
      8.55526      1.03267      2.56822         0.000549     -0.005541      0.000748
      5.99195      4.35776      9.78533        -0.006998      0.008434     -0.009961
      8.73348      1.03185      7.45621         0.008468     -0.000829     -0.001558
      6.17121      4.35935     14.67334        -0.001870      0.002050     -0.003329
      8.91240      1.03297     12.34509         0.006910     -0.007689     -0.007629
      5.81233      9.74105      4.89639         0.003070     -0.005741     -0.005020
      8.55999      6.41822      2.56691        -0.003344      0.004276      0.001311
      5.99070      9.74131      9.78494        -0.004107     -0.005298      0.000704
      8.73690      6.41767      7.45568         0.004415      0.012961      0.004171
      6.16746      9.74180     14.67362         0.004802     -0.012239      0.004541
      8.91647      6.41841     12.34311         0.000956      0.006403     -0.003613
      5.80821     15.12674      4.89874         0.005582      0.009885     -0.009075
      8.56141     11.80191      2.56739        -0.007656     -0.008595     -0.009694
      5.98586     15.12714      9.78639         0.001177      0.005997      0.000233
      8.74053     11.80038      7.45554        -0.002098     -0.002337     -0.004915
      6.16412     15.12797     14.67444         0.007299      0.001502     -0.000165
      8.91884     11.80135     12.34406        -0.004264     -0.004216     -0.014198
 -----------------------------------------------------------------------------------
    total drift:                               -0.041352     -0.001949     -4.204489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15538248 eV

  energy  without entropy=    -2068.15538248  energy(sigma->0) =    -2068.15538248

 d Force = 0.1512993E-02[ 0.783E-03, 0.224E-02]  d Energy = 0.1509542E-02 0.345E-05
 d Force =-0.2944052E+01[-0.295E+01,-0.294E+01]  d Ewald  =-0.6131945E+01 0.319E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8791: real time      2.8806


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001510  1 .order   -0.001546   -0.002193   -0.000898
  (g-gl).g = 0.370E-02      g.g   = 0.573E-02  gl.gl    = 0.961E-02
 g(Force)  = 0.569E-02   g(Stress)= 0.387E-04 ortho     =-0.818E-04
 gamma     =   0.38536
 trial     =   0.38476
 opt step  =   0.65187  (harmonic =   0.65187) maximal distance =0.00169328
 next E    = -2068.155730   (d E  =  -0.00186)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0789
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23610.09 KBytes
  max/ min on nodes  :       5902.64       5902.44

    ORTHCH:  cpu time      0.9399: real time      0.9407
     LOOP+:  cpu time     76.3329: real time     76.4812


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1105: real time      1.1111
    SETDIJ:  cpu time      1.7590: real time      1.7598
     EDDAV:  cpu time     14.6394: real time     14.6469
       DOS:  cpu time      0.0019: real time      0.0018
    CHARGE:  cpu time      0.3841: real time      0.3841
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.8963: real time     17.9052

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.6605518E-03  (-0.1728941E-01)
 number of electron    1296.0000026 magnetization     144.0000017
 augmentation part      230.4092878 magnetization     100.9540039

 Broyden mixing:
  rms(total) = 0.24793E-01    rms(broyden)= 0.24736E-01
  rms(prec ) = 0.25265E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.80964214
  Ewald energy   TEWEN  =    -59990.40441564
  -Hartree energ DENC   =    -29178.36343033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20081045
  PAW double counting   =    190159.08773266  -191034.12691299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7961.66008689
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15462604 eV

  energy without entropy =    -2068.15462604  energy(sigma->0) =    -2068.15462604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1242: real time      1.1378
    SETDIJ:  cpu time      1.7678: real time      1.7686
    EDDIAG:  cpu time      2.5217: real time      2.5239
  RMM-DIIS:  cpu time      8.4252: real time      8.4326
    ORTHCH:  cpu time      0.7768: real time      0.7775
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3596: real time      0.3596
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9776: real time     15.0023

 eigenvalue-minimisations  :  3596
 total energy-change (2. order) :-0.6937360E-03  (-0.4094163E-03)
 number of electron    1296.0000026 magnetization     144.0000017
 augmentation part      230.4268961 magnetization     100.9527089

 Broyden mixing:
  rms(total) = 0.21219E-01    rms(broyden)= 0.21190E-01
  rms(prec ) = 0.21564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5255
  0.5255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.80964214
  Ewald energy   TEWEN  =    -59990.40441564
  -Hartree energ DENC   =    -29179.79158235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.31861610
  PAW double counting   =    190182.38613646  -191057.33905792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7960.43669314
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15531977 eV

  energy without entropy =    -2068.15531977  energy(sigma->0) =    -2068.15531977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1785: real time      1.1940
    SETDIJ:  cpu time      1.7622: real time      1.7630
    EDDIAG:  cpu time      2.4567: real time      2.4585
  RMM-DIIS:  cpu time      8.3453: real time      8.3521
    ORTHCH:  cpu time      0.7541: real time      0.7547
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3746: real time      0.3747
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     14.8737: real time     14.8992

 eigenvalue-minimisations  :  3553
 total energy-change (2. order) :-0.3165394E-03  (-0.8658502E-04)
 number of electron    1296.0000026 magnetization     144.0000017
 augmentation part      230.4032699 magnetization     100.9553421

 Broyden mixing:
  rms(total) = 0.13358E-01    rms(broyden)= 0.13314E-01
  rms(prec ) = 0.13591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.7316  0.3864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.80964214
  Ewald energy   TEWEN  =    -59990.40441564
  -Hartree energ DENC   =    -29180.27098116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.31280920
  PAW double counting   =    190187.16142298  -191062.19139393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7959.87475448
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15563631 eV

  energy without entropy =    -2068.15563631  energy(sigma->0) =    -2068.15563631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1230: real time      1.1380
    SETDIJ:  cpu time      1.7668: real time      1.7677
    EDDIAG:  cpu time      2.5559: real time      2.5582
  RMM-DIIS:  cpu time      6.2529: real time      6.2579
    ORTHCH:  cpu time      0.7783: real time      0.7791
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.4774: real time     12.5016

 eigenvalue-minimisations  :  2255
 total energy-change (2. order) :-0.6249583E-04  (-0.1882697E-04)
 number of electron    1296.0000026 magnetization     144.0000017
 augmentation part      230.4032699 magnetization     100.9553421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.80964214
  Ewald energy   TEWEN  =    -59990.40441564
  -Hartree energ DENC   =    -29180.49469665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.35192597
  PAW double counting   =    190189.15632733  -191064.15108524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7959.72543129
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15569881 eV

  energy without entropy =    -2068.15569881  energy(sigma->0) =    -2068.15569881


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7249       2 -54.7267       3 -54.7253       4 -54.7288       5 -54.7259
       6 -54.7282       7 -54.7214       8 -54.7209       9 -54.7227      10 -54.7212
      11 -54.7209      12 -54.7228      13 -54.7291      14 -54.7258      15 -54.7283
      16 -54.7250      17 -54.7276      18 -54.7257      19 -54.7249      20 -54.7270
      21 -54.7249      22 -54.7287      23 -54.7260      24 -54.7282      25 -54.7213
      26 -54.7207      27 -54.7228      28 -54.7212      29 -54.7207      30 -54.7228
      31 -54.7288      32 -54.7263      33 -54.7284      34 -54.7253      35 -54.7276
      36 -54.7258      37 -76.9949      38 -76.9791      39 -77.0079      40 -76.9719
      41 -77.2736      42 -77.2661      43 -76.9108      44 -76.9059      45 -76.9976
      46 -76.9824      47 -77.0066      48 -76.9738      49 -77.2727      50 -77.2718
      51 -76.9119      52 -76.9088      53 -76.9974      54 -76.9810      55 -77.0078
      56 -76.9741      57 -77.2751      58 -77.2690      59 -76.9095      60 -76.9093
      61 -76.9972      62 -76.9720      63 -76.9949      64 -76.9737      65 -77.2626
      66 -77.2628      67 -76.9008      68 -76.9029      69 -76.9949      70 -76.9725
      71 -76.9962      72 -76.9724      73 -77.2622      74 -77.2644      75 -76.9057
      76 -76.9009      77 -76.9966      78 -76.9739      79 -76.9971      80 -76.9724
      81 -77.2653      82 -77.2621      83 -76.9029      84 -76.9057      85 -77.0077
      86 -76.9748      87 -76.9977      88 -76.9807      89 -77.2689      90 -77.2724
      91 -76.9091      92 -76.9095      93 -77.0081      94 -76.9740      95 -76.9971
      96 -76.9796      97 -77.2664      98 -77.2746      99 -76.9091     100 -76.9112
     101 -77.0075     102 -76.9721     103 -76.9950     104 -76.9829     105 -77.2724
     106 -77.2745     107 -76.9064     108 -76.9118     109 -76.9948     110 -76.9790
     111 -77.0079     112 -76.9720     113 -77.2731     114 -77.2662     115 -76.9110
     116 -76.9059     117 -76.9976     118 -76.9823     119 -77.0069     120 -76.9736
     121 -77.2726     122 -77.2717     123 -76.9116     124 -76.9089     125 -76.9974
     126 -76.9811     127 -77.0076     128 -76.9739     129 -77.2750     130 -77.2692
     131 -76.9098     132 -76.9091     133 -76.9974     134 -76.9719     135 -76.9950
     136 -76.9731     137 -77.2624     138 -77.2625     139 -76.9006     140 -76.9027
     141 -76.9951     142 -76.9724     143 -76.9960     144 -76.9722     145 -77.2620
     146 -77.2649     147 -76.9059     148 -76.9012     149 -76.9963     150 -76.9737
     151 -76.9970     152 -76.9724     153 -77.2654     154 -77.2622     155 -76.9033
     156 -76.9053     157 -77.0073     158 -76.9744     159 -76.9975     160 -76.9814
     161 -77.2690     162 -77.2723     163 -76.9091     164 -76.9096     165 -77.0079
     166 -76.9744     167 -76.9976     168 -76.9797     169 -77.2663     170 -77.2744
     171 -76.9090     172 -76.9114     173 -77.0074     174 -76.9721     175 -76.9952
     176 -76.9827     177 -77.2720     178 -77.2746     179 -76.9062     180 -76.9119
     181 -89.9453     182 -89.9496     183 -89.9448     184 -89.9524     185 -89.9437
     186 -89.9505     187 -89.9468     188 -89.9444     189 -89.9448     190 -89.9472
     191 -89.9474     192 -89.9473     193 -89.9504     194 -89.9452     195 -89.9501
     196 -89.9437     197 -89.9530     198 -89.9456     199 -89.9450     200 -89.9494
     201 -89.9451     202 -89.9525     203 -89.9439     204 -89.9504     205 -89.9472
     206 -89.9443     207 -89.9451     208 -89.9471     209 -89.9472     210 -89.9471
     211 -89.9498     212 -89.9450     213 -89.9501     214 -89.9440     215 -89.9531
     216 -89.9459



 E-fermi :   1.2067     XC(G=0): -10.2946     alpha+bet : -9.3093

 Fermi energy:         1.2066662447

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7184      1.00000
      2     -19.5664      1.00000
      3     -19.5638      1.00000
      4     -19.5483      1.00000
      5     -19.5471      1.00000
      6     -19.4731      1.00000
      7     -19.4731      1.00000
      8     -19.4226      1.00000
      9     -19.4217      1.00000
     10     -19.4200      1.00000
     11     -19.4182      1.00000
     12     -19.4173      1.00000
     13     -19.4171      1.00000
     14     -19.4001      1.00000
     15     -19.4001      1.00000
     16     -19.3952      1.00000
     17     -19.3952      1.00000
     18     -19.3559      1.00000
     19     -19.3558      1.00000
     20     -19.3325      1.00000
     21     -19.3324      1.00000
     22     -19.3282      1.00000
     23     -19.3280      1.00000
     24     -19.2942      1.00000
     25     -19.2941      1.00000
     26     -19.2915      1.00000
     27     -19.2914      1.00000
     28     -19.2749      1.00000
     29     -19.2722      1.00000
     30     -19.2709      1.00000
     31     -19.2700      1.00000
     32     -19.2544      1.00000
     33     -19.2536      1.00000
     34     -19.2516      1.00000
     35     -19.2501      1.00000
     36     -19.2059      1.00000
     37     -18.3794      1.00000
     38     -18.3775      1.00000
     39     -18.3766      1.00000
     40     -18.3762      1.00000
     41     -18.3746      1.00000
     42     -18.3733      1.00000
     43     -18.3112      1.00000
     44     -18.3078      1.00000
     45     -18.3076      1.00000
     46     -18.3037      1.00000
     47     -18.3037      1.00000
     48     -18.3010      1.00000
     49     -18.3009      1.00000
     50     -18.2967      1.00000
     51     -18.2965      1.00000
     52     -18.2787      1.00000
     53     -18.2785      1.00000
     54     -18.2766      1.00000
     55     -18.2764      1.00000
     56     -18.2646      1.00000
     57     -18.2624      1.00000
     58     -18.2378      1.00000
     59     -18.2378      1.00000
     60     -18.2296      1.00000
     61     -18.2285      1.00000
     62     -18.2283      1.00000
     63     -18.2271      1.00000
     64     -18.1874      1.00000
     65     -18.1873      1.00000
     66     -18.1658      1.00000
     67     -18.1657      1.00000
     68     -18.1312      1.00000
     69     -18.1286      1.00000
     70     -18.1007      1.00000
     71     -18.0995      1.00000
     72     -18.0974      1.00000
     73     -18.0973      1.00000
     74     -18.0731      1.00000
     75     -18.0729      1.00000
     76     -18.0723      1.00000
     77     -18.0723      1.00000
     78     -18.0607      1.00000
     79     -18.0447      1.00000
     80     -18.0374      1.00000
     81     -18.0365      1.00000
     82     -18.0294      1.00000
     83     -18.0294      1.00000
     84     -18.0264      1.00000
     85     -18.0238      1.00000
     86     -18.0181      1.00000
     87     -18.0173      1.00000
     88     -18.0142      1.00000
     89     -18.0130      1.00000
     90     -18.0101      1.00000
     91     -18.0099      1.00000
     92     -18.0079      1.00000
     93     -18.0079      1.00000
     94     -18.0034      1.00000
     95     -18.0033      1.00000
     96     -17.9989      1.00000
     97     -17.9983      1.00000
     98     -17.9949      1.00000
     99     -17.9942      1.00000
    100     -17.9939      1.00000
    101     -17.9935      1.00000
    102     -17.9925      1.00000
    103     -17.9870      1.00000
    104     -17.9869      1.00000
    105     -17.9833      1.00000
    106     -17.9831      1.00000
    107     -17.9830      1.00000
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    109     -17.9805      1.00000
    110     -17.9804      1.00000
    111     -17.9780      1.00000
    112     -17.9779      1.00000
    113     -17.9688      1.00000
    114     -17.9633      1.00000
    115     -17.9594      1.00000
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    118     -17.9588      1.00000
    119     -17.9420      1.00000
    120     -17.9420      1.00000
    121     -17.9386      1.00000
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    123     -17.9383      1.00000
    124     -17.9373      1.00000
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    126     -17.9311      1.00000
    127     -17.9310      1.00000
    128     -17.9308      1.00000
    129     -17.9280      1.00000
    130     -17.9280      1.00000
    131     -17.9266      1.00000
    132     -17.9261      1.00000
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    135     -17.9106      1.00000
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    138     -17.9071      1.00000
    139     -17.9069      1.00000
    140     -17.9010      1.00000
    141     -17.9009      1.00000
    142     -17.8986      1.00000
    143     -17.8953      1.00000
    144     -17.8621      1.00000
    145      -6.9087      1.00000
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    181      -5.7131      1.00000
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    184      -5.7107      1.00000
    185      -5.6340      1.00000
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    203      -5.4515      1.00000
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    207      -5.4472      1.00000
    208      -5.4472      1.00000
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    896      12.2671      0.00000
 Fermi energy:         1.2066662447

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4820      1.00000
      2     -19.3264      1.00000
      3     -19.3227      1.00000
      4     -19.3097      1.00000
      5     -19.3086      1.00000
      6     -19.2306      1.00000
      7     -19.2306      1.00000
      8     -19.1799      1.00000
      9     -19.1790      1.00000
     10     -19.1768      1.00000
     11     -19.1767      1.00000
     12     -19.1761      1.00000
     13     -19.1743      1.00000
     14     -19.1513      1.00000
     15     -19.1513      1.00000
     16     -19.1458      1.00000
     17     -19.1458      1.00000
     18     -19.1142      1.00000
     19     -19.1141      1.00000
     20     -19.0864      1.00000
     21     -19.0862      1.00000
     22     -19.0807      1.00000
     23     -19.0805      1.00000
     24     -19.0461      1.00000
     25     -19.0459      1.00000
     26     -19.0421      1.00000
     27     -19.0419      1.00000
     28     -19.0253      1.00000
     29     -19.0244      1.00000
     30     -19.0114      1.00000
     31     -19.0054      1.00000
     32     -18.9993      1.00000
     33     -18.9984      1.00000
     34     -18.9947      1.00000
     35     -18.9932      1.00000
     36     -18.9510      1.00000
     37     -18.2042      1.00000
     38     -18.2021      1.00000
     39     -18.1728      1.00000
     40     -18.1714      1.00000
     41     -18.1709      1.00000
     42     -18.1688      1.00000
     43     -18.0891      1.00000
     44     -18.0890      1.00000
     45     -18.0845      1.00000
     46     -18.0843      1.00000
     47     -18.0842      1.00000
     48     -18.0800      1.00000
     49     -18.0798      1.00000
     50     -18.0760      1.00000
     51     -18.0759      1.00000
     52     -18.0620      1.00000
     53     -18.0619      1.00000
     54     -18.0594      1.00000
     55     -18.0593      1.00000
     56     -18.0165      1.00000
     57     -18.0145      1.00000
     58     -17.9936      1.00000
     59     -17.9925      1.00000
     60     -17.9912      1.00000
     61     -17.9897      1.00000
     62     -17.9787      1.00000
     63     -17.9786      1.00000
     64     -17.9411      1.00000
     65     -17.9410      1.00000
     66     -17.9203      1.00000
     67     -17.9202      1.00000
     68     -17.8934      1.00000
     69     -17.8891      1.00000
     70     -17.8847      1.00000
     71     -17.8831      1.00000
     72     -17.8609      1.00000
     73     -17.8309      1.00000
     74     -17.8309      1.00000
     75     -17.7741      1.00000
     76     -17.7739      1.00000
     77     -17.7722      1.00000
     78     -17.7721      1.00000
     79     -17.7631      1.00000
     80     -17.7585      1.00000
     81     -17.7572      1.00000
     82     -17.7531      1.00000
     83     -17.7489      1.00000
     84     -17.7486      1.00000
     85     -17.7485      1.00000
     86     -17.7346      1.00000
     87     -17.7346      1.00000
     88     -17.7319      1.00000
     89     -17.7307      1.00000
     90     -17.7265      1.00000
     91     -17.7248      1.00000
     92     -17.7098      1.00000
     93     -17.7097      1.00000
     94     -17.7044      1.00000
     95     -17.7043      1.00000
     96     -17.6874      1.00000
     97     -17.6873      1.00000
     98     -17.6812      1.00000
     99     -17.6811      1.00000
    100     -17.6775      1.00000
    101     -17.6772      1.00000
    102     -17.6712      1.00000
    103     -17.6709      1.00000
    104     -17.6704      1.00000
    105     -17.6699      1.00000
    106     -17.6637      1.00000
    107     -17.6629      1.00000
    108     -17.6576      1.00000
    109     -17.6535      1.00000
    110     -17.6535      1.00000
    111     -17.6499      1.00000
    112     -17.6498      1.00000
    113     -17.6388      1.00000
    114     -17.6384      1.00000
    115     -17.6369      1.00000
    116     -17.6362      1.00000
    117     -17.6263      1.00000
    118     -17.6223      1.00000
    119     -17.6148      1.00000
    120     -17.6147      1.00000
    121     -17.6116      1.00000
    122     -17.6106      1.00000
    123     -17.6098      1.00000
    124     -17.6097      1.00000
    125     -17.6065      1.00000
    126     -17.6056      1.00000
    127     -17.6055      1.00000
    128     -17.6054      1.00000
    129     -17.6009      1.00000
    130     -17.6003      1.00000
    131     -17.5991      1.00000
    132     -17.5971      1.00000
    133     -17.5908      1.00000
    134     -17.5908      1.00000
    135     -17.5907      1.00000
    136     -17.5700      1.00000
    137     -17.5699      1.00000
    138     -17.5676      1.00000
    139     -17.5674      1.00000
    140     -17.5604      1.00000
    141     -17.5604      1.00000
    142     -17.5475      1.00000
    143     -17.5452      1.00000
    144     -17.5097      1.00000
    145      -6.3576      1.00000
    146      -6.3559      1.00000
    147      -6.3135      1.00000
    148      -6.2555      1.00000
    149      -6.2542      1.00000
    150      -6.2268      1.00000
    151      -6.2267      1.00000
    152      -6.2033      1.00000
    153      -6.2032      1.00000
    154      -6.1658      1.00000
    155      -6.1653      1.00000
    156      -6.1646      1.00000
    157      -6.1620      1.00000
    158      -6.1609      1.00000
    159      -6.1344      1.00000
    160      -6.1344      1.00000
    161      -6.1173      1.00000
    162      -6.1126      1.00000
    163      -6.1076      1.00000
    164      -6.1064      1.00000
    165      -6.1023      1.00000
    166      -6.1013      1.00000
    167      -6.0608      1.00000
    168      -6.0606      1.00000
    169      -6.0569      1.00000
    170      -6.0568      1.00000
    171      -6.0410      1.00000
    172      -6.0326      1.00000
    173      -6.0324      1.00000
    174      -6.0322      1.00000
    175      -6.0256      1.00000
    176      -6.0256      1.00000
    177      -5.9724      1.00000
    178      -5.9724      1.00000
    179      -5.9656      1.00000
    180      -5.9655      1.00000
    181      -4.8958      1.00000
    182      -4.8317      1.00000
    183      -4.8286      1.00000
    184      -4.7388      1.00000
    185      -4.7387      1.00000
    186      -4.7169      1.00000
    187      -4.7159      1.00000
    188      -4.7142      1.00000
    189      -4.7136      1.00000
    190      -4.7135      1.00000
    191      -4.7127      1.00000
    192      -4.7121      1.00000
    193      -4.7120      1.00000
    194      -4.6976      1.00000
    195      -4.6976      1.00000
    196      -4.6934      1.00000
    197      -4.6933      1.00000
    198      -4.6480      1.00000
    199      -4.6466      1.00000
    200      -4.6234      1.00000
    201      -4.6224      1.00000
    202      -4.6221      1.00000
    203      -4.6220      1.00000
    204      -4.5758      1.00000
    205      -4.5749      1.00000
    206      -4.5745      1.00000
    207      -4.5734      1.00000
    208      -4.5698      1.00000
    209      -4.5697      1.00000
    210      -4.5681      1.00000
    211      -4.5680      1.00000
    212      -4.5532      1.00000
    213      -4.5450      1.00000
    214      -4.5449      1.00000
    215      -4.4963      1.00000
    216      -4.4955      1.00000
    217      -4.4328      1.00000
    218      -4.4325      1.00000
    219      -4.4305      1.00000
    220      -4.4286      1.00000
    221      -4.4268      1.00000
    222      -4.4268      1.00000
    223      -4.4117      1.00000
    224      -4.4104      1.00000
    225      -4.4099      1.00000
    226      -4.4095      1.00000
    227      -4.3199      1.00000
    228      -4.3198      1.00000
    229      -4.3189      1.00000
    230      -4.3189      1.00000
    231      -4.3188      1.00000
    232      -4.3181      1.00000
    233      -4.3171      1.00000
    234      -4.3167      1.00000
    235      -4.3148      1.00000
    236      -4.3148      1.00000
    237      -4.3116      1.00000
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    838      11.5944      0.00000
    839      11.5979      0.00000
    840      11.6421      0.00000
    841      11.6422      0.00000
    842      11.6465      0.00000
    843      11.6466      0.00000
    844      11.6677      0.00000
    845      11.6678      0.00000
    846      11.6765      0.00000
    847      11.6770      0.00000
    848      11.6772      0.00000
    849      11.6786      0.00000
    850      11.7355      0.00000
    851      11.7358      0.00000
    852      11.7567      0.00000
    853      11.7580      0.00000
    854      11.7910      0.00000
    855      11.7932      0.00000
    856      11.7935      0.00000
    857      11.7968      0.00000
    858      11.7968      0.00000
    859      11.8226      0.00000
    860      11.8314      0.00000
    861      11.8503      0.00000
    862      11.8506      0.00000
    863      11.8605      0.00000
    864      11.8607      0.00000
    865      11.8610      0.00000
    866      11.8624      0.00000
    867      11.9175      0.00000
    868      11.9181      0.00000
    869      11.9212      0.00000
    870      11.9232      0.00000
    871      11.9981      0.00000
    872      11.9998      0.00000
    873      12.0013      0.00000
    874      12.0416      0.00000
    875      12.0509      0.00000
    876      12.1893      0.00000
    877      12.2135      0.00000
    878      12.2157      0.00000
    879      12.2217      0.00000
    880      12.2219      0.00000
    881      12.2233      0.00000
    882      12.2234      0.00000
    883      12.2284      0.00000
    884      12.2301      0.00000
    885      12.2800      0.00000
    886      12.2801      0.00000
    887      12.4123      0.00000
    888      12.4940      0.00000
    889      12.4942      0.00000
    890      12.5232      0.00000
    891      12.5277      0.00000
    892      12.5494      0.00000
    893      12.5541      0.00000
    894      12.5573      0.00000
    895      12.5793      0.00000
    896      12.6171      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.690  -0.066  -0.100  -0.049  -0.150 -11.080  -0.063  -0.097
 -0.066 -10.964   0.035  -0.123  -0.025  -0.063 -11.346   0.034
 -0.100   0.035 -10.508   0.041   0.140  -0.097   0.034 -10.904
 -0.049  -0.123   0.041 -10.715   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.657  -0.145  -0.024   0.135
-11.080  -0.063  -0.097  -0.047  -0.145 -11.433  -0.061  -0.093
 -0.063 -11.346   0.034  -0.119  -0.024  -0.061 -11.690   0.033
 -0.097   0.034 -10.904   0.039   0.135  -0.093   0.033 -11.262
 -0.047  -0.119   0.039 -11.104   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.049  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.029  -0.029   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.702   0.029   0.223   0.105   0.095  -8.198   0.028   0.215
  0.029  -7.551  -0.031   0.004   0.024   0.028  -8.052  -0.030
  0.223  -0.031  -7.889  -0.008  -0.234   0.215  -0.030  -8.380
  0.105   0.004  -0.008  -7.596  -0.125   0.102   0.004  -0.008
  0.095   0.024  -0.234  -0.125  -7.711   0.092   0.024  -0.227
 -8.198   0.028   0.215   0.102   0.092  -8.653   0.027   0.208
  0.028  -8.052  -0.030   0.004   0.024   0.027  -8.511  -0.029
  0.215  -0.030  -8.380  -0.008  -0.227   0.208  -0.029  -8.829
  0.102   0.004  -0.008  -8.096  -0.121   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.121  -8.206   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.112  -0.031   0.007   0.048  -0.121   0.112  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.953  -0.283   2.064  -1.576   1.820  -9.301   0.341  -1.317   1.888  -1.207  -0.688   0.114  -0.706  -0.183  -0.976   0.107
 -0.283  10.837   0.346   0.032  -1.922   0.339  -8.532  -0.403   0.041   2.001   0.189  -0.036   0.788  -0.290  -0.033  -0.116
  2.064   0.346   9.195  -2.113  -2.456  -1.315  -0.404  -8.251   1.801   1.627   0.091  -0.065   0.003  -1.301  -0.125   0.011
 -1.576   0.032  -2.113  10.104   0.551   1.890   0.038   1.798  -8.009  -0.835  -0.497   0.047   0.033   0.517   0.745  -0.006
  1.820  -1.922  -2.456   0.551   9.933  -1.207   1.999   1.632  -0.832  -8.397   0.704  -0.076  -1.040   0.224   0.260   0.164
 -9.301   0.339  -1.315   1.890  -1.207   8.917  -0.405   0.649  -2.202   0.691   0.736  -0.141   0.721   0.167   1.079  -0.107
  0.341  -8.532  -0.404   0.038   1.999  -0.405   7.546   0.469  -0.117  -2.095  -0.196   0.043  -0.823   0.311   0.045   0.130
 -1.317  -0.403  -8.251   1.798   1.632   0.649   0.469   8.492  -1.573  -0.880  -0.104   0.062   0.026   1.423   0.032  -0.013
  1.888   0.041   1.801  -8.009  -0.832  -2.202  -0.117  -1.573   7.207   1.126   0.540  -0.073  -0.020  -0.548  -0.806   0.003
 -1.207   2.001   1.627  -0.835  -8.397   0.691  -2.095  -0.880   1.126   8.100  -0.804   0.113   1.105  -0.196  -0.350  -0.183
 -0.688   0.189   0.091  -0.497   0.704   0.736  -0.196  -0.104   0.540  -0.804   3.300  -0.616   0.080   0.038  -0.070  -0.017
  0.114  -0.036  -0.065   0.047  -0.076  -0.141   0.043   0.062  -0.073   0.113  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.706   0.788   0.003   0.033  -1.040   0.721  -0.823   0.026  -0.020   1.105   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.183  -0.290  -1.301   0.517   0.224   0.167   0.311   1.423  -0.548  -0.196   0.038  -0.003  -0.023   0.511   0.065   0.004
 -0.976  -0.033  -0.125   0.745   0.260   1.079   0.045   0.032  -0.806  -0.350  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.107  -0.116   0.011  -0.006   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.674  -0.019   2.717  -0.243   2.499  -5.089   0.043  -2.094   0.281  -1.987   0.012  -0.037  -0.318  -0.184  -0.193   0.035
 -0.019   9.223   0.069   0.175  -0.878   0.039  -6.247  -0.076  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.717   0.069   5.221  -1.988  -3.031  -2.100  -0.084  -3.202   1.640   2.327  -0.077  -0.025   0.024  -0.339  -0.217   0.006
 -0.243   0.175  -1.988   8.204  -0.114   0.285  -0.126   1.633  -5.446  -0.002  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.499  -0.878  -3.031  -0.114   6.953  -1.994   0.751   2.331   0.004  -4.507   0.053   0.067  -0.342   0.181  -0.039   0.023
 -5.089   0.039  -2.100   0.285  -1.994   3.240  -0.046   1.648  -0.243   1.574  -0.024   0.030   0.227   0.139   0.117  -0.025
  0.043  -6.247  -0.084  -0.126   0.751  -0.046   4.127   0.069   0.088  -0.611   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.094  -0.076  -3.202   1.633   2.331   1.648   0.069   1.767  -1.311  -1.830   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.281  -0.125   1.640  -5.446   0.004  -0.243   0.088  -1.311   3.525   0.015   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.987   0.756   2.327  -0.002  -4.507   1.574  -0.611  -1.830   0.015   2.783  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.012  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.025  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.339   0.276   0.181   0.139   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.039   0.117   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.019   7.316
    2        0.503   0.794   6.018   7.314
    3        0.504   0.795   6.020   7.320
    4        0.503   0.794   6.018   7.316
    5        0.503   0.794   6.019   7.317
    6        0.503   0.795   6.019   7.317
    7        0.503   0.793   6.018   7.314
    8        0.503   0.794   6.018   7.315
    9        0.503   0.794   6.019   7.316
   10        0.503   0.793   6.018   7.314
   11        0.503   0.794   6.018   7.315
   12        0.503   0.794   6.019   7.316
   13        0.503   0.794   6.018   7.315
   14        0.503   0.794   6.019   7.316
   15        0.503   0.794   6.019   7.317
   16        0.503   0.794   6.019   7.317
   17        0.503   0.793   6.018   7.314
   18        0.504   0.795   6.020   7.319
   19        0.503   0.794   6.019   7.316
   20        0.503   0.794   6.018   7.314
   21        0.504   0.795   6.020   7.320
   22        0.503   0.794   6.018   7.316
   23        0.503   0.794   6.019   7.317
   24        0.503   0.795   6.019   7.317
   25        0.503   0.793   6.018   7.314
   26        0.503   0.794   6.018   7.315
   27        0.503   0.794   6.019   7.316
   28        0.503   0.793   6.018   7.314
   29        0.503   0.794   6.018   7.315
   30        0.503   0.794   6.019   7.316
   31        0.503   0.794   6.018   7.315
   32        0.503   0.794   6.019   7.316
   33        0.503   0.794   6.019   7.317
   34        0.503   0.794   6.019   7.317
   35        0.503   0.793   6.018   7.314
   36        0.504   0.795   6.020   7.319
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.561   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.545   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.543   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.159
   61        1.599   3.544   0.000   5.143
   62        1.600   3.541   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.543   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.561   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.561   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.545   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.543   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.159
  133        1.599   3.544   0.000   5.143
  134        1.600   3.541   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.561   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.543   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.561   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.020   0.000   1.679
  191        0.659   1.020   0.000   1.679
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.021   0.000   1.680
  207        0.659   1.020   0.000   1.679
  208        0.659   1.020   0.000   1.679
  209        0.659   1.020   0.000   1.679
  210        0.659   1.020   0.000   1.679
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.051 576.855 216.6781065.584



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.217   3.307
    3        0.021   0.069   3.214   3.304
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.216   3.305
    6        0.021   0.069   3.216   3.305
    7        0.021   0.069   3.216   3.305
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.215   3.304
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.216   3.305
   12        0.021   0.069   3.215   3.304
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.216   3.305
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.217   3.307
   18        0.021   0.069   3.214   3.304
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.217   3.307
   21        0.021   0.069   3.214   3.304
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.216   3.305
   24        0.021   0.069   3.216   3.305
   25        0.021   0.069   3.216   3.305
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.215   3.304
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.216   3.305
   30        0.021   0.069   3.215   3.304
   31        0.021   0.069   3.216   3.306
   32        0.021   0.069   3.216   3.306
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.215   3.305
   35        0.021   0.069   3.217   3.307
   36        0.021   0.069   3.214   3.304
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.145
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.145
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.145
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.145
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.857 115.765 136.915

    CHARGE:  cpu time      0.1262: real time      0.1262
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0170: real time      1.0174
    STRESS:  cpu time      7.3661: real time      7.3711
    FORCOR:  cpu time      1.1226: real time      1.1231
    FORHAR:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3256.80964  3256.80964  3256.80964
  Ewald  -23382.49399-17319.66519-19289.14720    -0.51831     0.13786  1346.15126
  Hartree  8103.03891 10878.50664 10199.41810    -0.23731     0.01184   648.43379
  E(xc)   -6626.88495 -6634.28630 -6631.46972     0.00175    -0.00002     2.81644
  Local   -3731.01805-12446.64711 -9842.44377     0.73377    -0.14019 -2034.92993
  n-local -2853.53542 -2778.28797 -2807.29029    -0.01442     0.00854     0.24420
  augment  2454.88442  2406.76386  2426.48127     0.00273    -0.00355    -4.31609
  Kinetic 22780.92610 22637.30631 22687.49700     0.02344    -0.01183    41.46634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.72667     0.49988    -0.14496    -0.00836     0.00265    -0.13399
  in kB       1.03023     0.29826    -0.08649    -0.00499     0.00158    -0.07995
  external pressure =        0.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2685.27
      direct lattice vectors                 reciprocal lattice vectors
    11.347368891 -0.000001638  0.456303736     0.088255359  0.000000062 -0.003213023
    -0.000008791 16.160346902  0.000072260     0.000000020  0.061879860 -0.000000279
     0.533888543  0.000065950 14.664855485    -0.002746106 -0.000000307  0.068290214

  length of vectors
    11.356539696 16.160346902 14.674570637     0.088313826  0.061879860  0.068345405


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.191E+02 0.179E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.548E+00 -.501E+00   0.843E-02 0.141E-01 -.320E-02
   -.333E+02 -.164E+02 0.181E+02   0.313E+02 0.160E+02 -.177E+02   0.203E+01 0.497E+00 -.434E+00   0.975E-02 -.104E-01 0.129E-01
   -.329E+02 0.190E+02 0.181E+02   0.309E+02 -.186E+02 -.176E+02   0.208E+01 -.549E+00 -.502E+00   0.178E-01 0.169E-01 -.450E-02
   -.335E+02 -.163E+02 0.182E+02   0.316E+02 0.158E+02 -.178E+02   0.204E+01 0.499E+00 -.439E+00   0.859E-02 -.668E-02 0.162E-01
   -.328E+02 0.191E+02 0.180E+02   0.308E+02 -.186E+02 -.175E+02   0.207E+01 -.543E+00 -.501E+00   0.188E-01 0.104E-01 0.514E-03
   -.334E+02 -.163E+02 0.181E+02   0.315E+02 0.158E+02 -.177E+02   0.204E+01 0.494E+00 -.435E+00   0.320E-02 -.681E-02 0.899E-02
   -.329E+02 0.164E+02 0.184E+02   0.309E+02 -.159E+02 -.180E+02   0.205E+01 -.548E+00 -.489E+00   0.738E-02 0.197E-01 0.170E-01
   -.327E+02 -.163E+02 0.181E+02   0.308E+02 0.158E+02 -.177E+02   0.205E+01 0.539E+00 -.475E+00   -.242E-02 -.175E-01 0.130E-01
   -.329E+02 0.165E+02 0.184E+02   0.309E+02 -.160E+02 -.180E+02   0.206E+01 -.555E+00 -.480E+00   0.462E-02 0.268E-01 0.742E-02
   -.329E+02 -.165E+02 0.184E+02   0.309E+02 0.160E+02 -.180E+02   0.206E+01 0.546E+00 -.488E+00   0.613E-02 -.178E-01 0.157E-01
   -.328E+02 0.162E+02 0.182E+02   0.308E+02 -.157E+02 -.178E+02   0.205E+01 -.539E+00 -.476E+00   -.116E-02 0.174E-01 0.122E-01
   -.328E+02 -.166E+02 0.184E+02   0.308E+02 0.161E+02 -.179E+02   0.205E+01 0.556E+00 -.479E+00   0.445E-02 -.287E-01 0.615E-02
   -.335E+02 0.163E+02 0.182E+02   0.315E+02 -.158E+02 -.178E+02   0.204E+01 -.497E+00 -.438E+00   0.751E-02 0.447E-02 0.140E-01
   -.328E+02 -.191E+02 0.180E+02   0.308E+02 0.186E+02 -.175E+02   0.207E+01 0.546E+00 -.502E+00   0.189E-01 -.117E-01 0.892E-03
   -.334E+02 0.164E+02 0.182E+02   0.315E+02 -.159E+02 -.178E+02   0.204E+01 -.494E+00 -.436E+00   0.489E-02 0.622E-02 0.104E-01
   -.329E+02 -.191E+02 0.179E+02   0.309E+02 0.186E+02 -.174E+02   0.208E+01 0.547E+00 -.499E+00   0.758E-02 -.134E-01 -.464E-02
   -.332E+02 0.166E+02 0.181E+02   0.313E+02 -.161E+02 -.177E+02   0.203E+01 -.500E+00 -.434E+00   0.111E-01 0.132E-01 0.147E-01
   -.330E+02 -.190E+02 0.180E+02   0.310E+02 0.185E+02 -.176E+02   0.208E+01 0.551E+00 -.502E+00   0.178E-01 -.172E-01 -.625E-02
   -.328E+02 0.191E+02 0.179E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.549E+00 -.500E+00   0.894E-02 0.151E-01 -.413E-02
   -.333E+02 -.164E+02 0.181E+02   0.314E+02 0.160E+02 -.177E+02   0.203E+01 0.498E+00 -.435E+00   0.110E-01 -.104E-01 0.145E-01
   -.329E+02 0.190E+02 0.181E+02   0.309E+02 -.186E+02 -.176E+02   0.208E+01 -.549E+00 -.503E+00   0.187E-01 0.168E-01 -.314E-02
   -.335E+02 -.163E+02 0.182E+02   0.316E+02 0.158E+02 -.178E+02   0.204E+01 0.499E+00 -.439E+00   0.955E-02 -.620E-02 0.151E-01
   -.328E+02 0.191E+02 0.180E+02   0.308E+02 -.186E+02 -.175E+02   0.207E+01 -.544E+00 -.500E+00   0.179E-01 0.116E-01 -.677E-03
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 -----------------------------------------------------------------------------------------------
   -.115E+03 -.381E-01 0.106E+03   0.673E-12 0.239E-11 -.149E-12   0.114E+03 0.447E-01 -.110E+03   0.489E+00 -.568E-02 0.111E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58932      3.62800      2.21451         0.002763     -0.002386     -0.000907
      4.51074      1.76164      4.77886        -0.006985      0.007133     -0.006489
      1.76715      3.62704      7.10256        -0.002654     -0.009570     -0.003661
      4.68793      1.76179      9.66695        -0.002001      0.003932     -0.006156
      1.94535      3.62801     11.99104        -0.004228     -0.004771     -0.011312
      4.86635      1.76312     14.55545        -0.001976      0.005865     -0.000309
      1.58614      9.01034      2.21593        -0.021480     -0.015842     -0.005948
      4.51129      7.14998      4.77534        -0.017664      0.006259     -0.000074
      1.76393      9.01010      7.10445        -0.018667     -0.020783      0.009578
      4.68979      7.15011      9.66249        -0.018051      0.011688     -0.005670
      1.94149      9.01030     11.99368        -0.017381     -0.006560     -0.001671
      4.86772      7.15017     14.55097        -0.020591      0.023346      0.009856
      1.58420     14.39872      2.22064        -0.000997     -0.000269     -0.004642
      4.51533     12.53230      4.77284        -0.005351      0.007420     -0.010617
      1.76261     14.39748      7.10920        -0.001352     -0.005517     -0.002089
      4.69321     12.53233      9.66121         0.003112      0.002915     -0.000249
      1.94083     14.39904     11.99739        -0.008746     -0.010713     -0.007442
      4.87109     12.53332     14.54911        -0.004789      0.008819     -0.003939
      7.26298      3.62802      2.44268         0.003168     -0.003505     -0.000453
     10.18443      1.76163      5.00702        -0.008257      0.008146     -0.007738
      7.44087      3.62704      7.33075        -0.003655     -0.009425     -0.004472
     10.36163      1.76179      9.89514        -0.002241      0.004849     -0.006055
      7.61904      3.62803     12.21917        -0.003939     -0.005068     -0.011189
     10.54003      1.76312     14.78362        -0.002827      0.006565     -0.001418
      7.25983      9.01031      2.44410        -0.021119     -0.015184     -0.007293
     10.18501      7.14994      5.00346        -0.018737      0.009109     -0.000821
      7.43764      9.01013      7.33257        -0.019325     -0.022683      0.009496
     10.36346      7.15006      9.89067        -0.017561      0.013060     -0.005069
      7.61514      9.01033     12.22181        -0.016503     -0.007773     -0.000189
     10.54140      7.15018     14.77913        -0.020891      0.022542      0.009145
      7.25786     14.39870      2.44883        -0.000701     -0.001204     -0.004005
     10.18903     12.53233      5.00103        -0.004565      0.004897     -0.011073
      7.43629     14.39746      7.33732        -0.001511     -0.003651     -0.001159
     10.36690     12.53234      9.88934         0.003314      0.002451     -0.000556
      7.61454     14.39908     12.22559        -0.009606     -0.010989     -0.007295
     10.54478     12.53328     14.77727        -0.005678      0.010582     -0.003247
      1.49369      3.73483      3.99366        -0.000197      0.001023      0.009813
      1.58314      1.89042      1.83934         0.001096      0.006434     -0.005329
      4.24005      1.64859      1.66815         0.013510      0.002953      0.008081
      4.51336      3.49992      4.40480         0.003336     -0.011106     -0.001356
     11.33755      0.49742      4.61842        -0.011247     -0.003415      0.010012
      2.74792      4.88852      1.82858        -0.009497      0.004108      0.003267
      0.12894      4.22674      1.37754         0.002461     -0.000018     -0.001553
      3.04531      1.17908      3.93589         0.016413     -0.002151     -0.000590
      1.66931      3.73226      8.88100         0.001230      0.001636      0.023210
      1.76211      1.89042      6.72549         0.001729     -0.011517     -0.006105
      4.41888      1.64702      6.55687         0.007463      0.000561     -0.000649
      4.68923      3.50025      9.29506        -0.007618     -0.014451     -0.009467
     11.51414      0.49737      9.50523        -0.007600     -0.006143      0.008207
      2.92479      4.88760      6.71804         0.004559      0.027694      0.000528
      0.30645      4.22560      6.26642        -0.007053      0.004675     -0.012129
      3.22256      1.18034      8.82395         0.007351     -0.006357     -0.004550
      1.84863      3.73474     13.76990         0.014996     -0.003954      0.005781
      1.94051      1.89069     11.61448         0.001163      0.004441     -0.002124
      4.59723      1.64682     11.44477         0.017906      0.007726      0.001731
      4.86918      3.50105     14.18257        -0.011657     -0.007435     -0.013368
     11.69263      0.49892     14.39511        -0.002249     -0.022388      0.008417
      3.10345      4.88866     11.60475        -0.006390      0.010673      0.004410
      0.48415      4.22644     11.15441         0.007375     -0.002727     -0.006041
      3.40135      1.18111     13.71260         0.003384     -0.006968     -0.004591
      1.49013      9.11140      3.99535         0.004460     -0.000126      0.006116
      1.58218      7.27187      1.84346         0.006224      0.014447     -0.006314
      4.23777      7.04851      1.66569         0.010182      0.003735      0.002719
      4.50782      8.88783      4.40197         0.011323     -0.000680     -0.006409
     11.34253      5.88899      4.61714        -0.004264     -0.016897      0.011513
      2.74250     10.27236      1.82963        -0.004035      0.017876      0.007520
      0.12414      9.60851      1.37812         0.013205      0.005620     -0.011015
      3.05072      6.55131      3.93589         0.011442     -0.003820     -0.005641
      1.66793      9.11173      8.88401         0.008273     -0.002447      0.003579
      1.75856      7.27167      6.73313         0.010549      0.002280     -0.009722
      4.41450      7.04900      6.55495         0.003497     -0.002217      0.002128
      4.68593      8.88850      9.28979         0.006905     -0.012878     -0.006056
     11.52013      5.88814      9.50437        -0.005821     -0.015037      0.008317
      2.92117     10.27099      6.71883         0.000427      0.013110      0.001173
      0.30353      9.60826      6.26544         0.003252      0.008144     -0.008313
      3.22793      6.55155      8.82478         0.013056     -0.005641     -0.009661
      1.84459      9.11130     13.77319         0.003558      0.001939      0.003638
      1.93792      7.27246     11.62050         0.011212      0.000006     -0.006136
      4.59390      7.04897     11.44193         0.001964     -0.000851      0.006967
      4.86225      8.88863     14.17949         0.011018     -0.003386     -0.009040
     11.69876      5.88957     14.39352         0.002037     -0.014294      0.000582
      3.09888     10.27146     11.60736        -0.004989      0.018585      0.012089
      0.48080      9.60854     11.15421         0.010753      0.004822     -0.007449
      3.40734      6.55163     13.71205         0.003804     -0.008310     -0.007007
      1.49333     14.51340      3.99854         0.019113     -0.007564     -0.000176
      1.58570     12.66040      1.84866        -0.010229      0.013315     -0.010898
      4.23942     12.42794      1.66278         0.001657     -0.001609      0.021076
      4.51031     14.26971      4.39644         0.001271     -0.006111     -0.001919
     11.34714     11.27160      4.61480        -0.007086     -0.006703      0.003497
      2.73699     15.66318      1.83106        -0.009296     -0.000678      0.007059
      0.11896     14.98060      1.37764         0.007505      0.006153     -0.005966
      3.05414     11.93400      3.93610         0.007127      0.001936     -0.005558
      1.67012     14.51199      8.88673         0.013693     -0.002844      0.008200
      1.76533     12.65948      6.73646        -0.011549      0.008571     -0.012964
      4.41856     12.42566      6.55173         0.014350      0.003993      0.005456
      4.68693     14.26985      9.28622         0.002175     -0.003635     -0.005594
     11.52544     11.27183      9.50336        -0.008089     -0.005514      0.003250
      2.91551     15.66163      6.72069        -0.005229      0.016250      0.007687
      0.29768     14.97978      6.26627         0.004336      0.006353     -0.003325
      3.23295     11.93361      8.82423         0.000251     -0.000940     -0.001679
      1.84888     14.51340     13.77544         0.009365     -0.000312     -0.001877
      1.94353     12.66067     11.62316         0.002242      0.013842     -0.001664
      4.59766     12.42556     11.44032        -0.002451     -0.002031      0.011855
      4.86590     14.27002     14.17226         0.002180      0.010434     -0.005658
     11.70225     11.27259     14.39254         0.004285     -0.024241     -0.000716
      3.09421     15.66304     11.60887        -0.011563     -0.000375      0.008819
      0.47552     14.98206     11.15435         0.017337      0.001537      0.002368
      3.41015     11.93489     13.71302        -0.004767     -0.003995     -0.011381
      7.16734      3.73481      4.22184         0.000869      0.000724      0.009065
      7.25678      1.89042      2.06753         0.001671      0.006507     -0.005038
      9.91363      1.64853      1.89630         0.015901      0.004001      0.007408
     10.18704      3.49993      4.63289         0.003067     -0.011854     -0.001253
      5.66389      0.49738      4.39029        -0.011872     -0.002296      0.010003
      8.42160      4.88852      2.05677        -0.009514      0.002703      0.002706
      5.80264      4.22672      1.60568         0.002059      0.000210     -0.001194
      8.71898      1.17908      4.16404         0.016996     -0.001970     -0.000152
      7.34303      3.73226      9.10916        -0.000174      0.002185      0.024448
      7.43577      1.89045      6.95365         0.002813     -0.012540     -0.005652
     10.09251      1.64704      6.78502         0.009957      0.001532     -0.001109
     10.36294      3.50027      9.52323        -0.008414     -0.015284     -0.009742
      5.84046      0.49734      9.27704        -0.007936     -0.005061      0.008070
      8.59849      4.88758      6.94620         0.004948      0.028544      0.000671
      5.98015      4.22560      6.49461        -0.006654      0.004592     -0.012635
      8.89627      1.18037      9.05214         0.007094     -0.006674     -0.006535
      7.52233      3.73476     13.99801         0.014690     -0.004012      0.006220
      7.61420      1.89070     11.84257         0.000255      0.005120     -0.002284
     10.27091      1.64684     11.67296         0.017934      0.007704      0.001583
     10.54286      3.50107     14.41073        -0.012012     -0.008125     -0.013423
      6.01902      0.49891     14.16703        -0.002757     -0.020760      0.008141
      8.77709      4.88872     11.83292        -0.006148      0.008566      0.003572
      6.15784      4.22646     11.38259         0.006705     -0.002680     -0.006216
      9.07497      1.18117     13.94078         0.003623     -0.006838     -0.005973
      7.16382      9.11141      4.22347         0.004070     -0.000074      0.007067
      7.25586      7.27185      2.07159         0.006345      0.014331     -0.006201
      9.91143      7.04850      1.89383         0.010400      0.003904      0.002876
     10.18151      8.88786      4.63009         0.011648     -0.001986     -0.005839
      5.66886      5.88897      4.38904        -0.005125     -0.014450      0.011177
      8.41624     10.27231      2.05781        -0.004223      0.019102      0.007998
      5.79784      9.60854      1.60630         0.013155      0.005458     -0.011313
      8.72439      6.55136      4.16404         0.011482     -0.003952     -0.006569
      7.34163      9.11173      9.11213         0.007603     -0.002246      0.004119
      7.43228      7.27163      6.96129         0.009772      0.004059     -0.009735
     10.08819      7.04900      6.78304         0.003204     -0.002557      0.002931
     10.35964      8.88848      9.51799         0.006176     -0.013647     -0.006333
      5.84644      5.88814      9.27619        -0.006151     -0.015116      0.008570
      8.59486     10.27098      6.94697         0.001045      0.014148      0.001106
      5.97723      9.60827      6.49353         0.003469      0.007970     -0.006556
      8.90165      6.55156      9.05290         0.012687     -0.005726     -0.009074
      7.51828      9.11130     14.00135         0.003373      0.001949      0.003138
      7.61159      7.27247     11.84869         0.011317      0.000224     -0.006162
     10.26755      7.04896     11.67013         0.002609     -0.000656      0.006639
     10.53595      8.88862     14.40761         0.011126     -0.002822     -0.009054
      6.02509      5.88958     14.16535         0.002223     -0.015356      0.001005
      8.77254     10.27144     11.83547        -0.004460      0.020959      0.012595
      6.15448      9.60852     11.38238         0.009809      0.005137     -0.008446
      9.08095      6.55159     13.94028         0.004525     -0.008103     -0.008797
      7.16698     14.51337      4.22673         0.019444     -0.007638     -0.000363
      7.25933     12.66036      2.07690        -0.008714      0.012768     -0.010376
      9.91309     12.42797      1.89097         0.001782     -0.001531      0.020584
     10.18400     14.26969      4.62460         0.001334     -0.005149     -0.002223
      5.67339     11.27167      4.38661        -0.005656     -0.011494      0.004071
      8.41063     15.66316      2.05921        -0.009215     -0.000094      0.007190
      5.79262     14.98055      1.60589         0.006737      0.006515     -0.008010
      8.72785     11.93394      4.16422         0.008117      0.002644     -0.001065
      7.34382     14.51198      9.11490         0.013316     -0.002709      0.007545
      7.43904     12.65952      6.96459        -0.011452      0.007131     -0.013144
     10.09224     12.42571      6.77991         0.014360      0.003911      0.005434
     10.36064     14.26988      9.51430         0.001164     -0.004581     -0.005809
      5.85177     11.27187      9.27522        -0.007633     -0.007376      0.003659
      8.58920     15.66162      6.94882        -0.005382      0.017100      0.008197
      5.97133     14.97978      6.49439         0.005135      0.005895      0.000001
      8.90662     11.93363      9.05237         0.000322     -0.000972     -0.001433
      7.52261     14.51341     14.00363         0.008192      0.000160     -0.001158
      7.61720     12.66070     11.85139         0.002276      0.013580     -0.001851
     10.27135     12.42558     11.66846        -0.001969     -0.001737      0.011539
     10.53955     14.27001     14.40043         0.002226      0.009797     -0.005688
      6.02856     11.27257     14.16435         0.003581     -0.023310     -0.000373
      8.76790     15.66305     11.83707        -0.011220     -0.000391      0.008478
      6.14923     14.98210     11.38253         0.017621      0.001579      0.002293
      9.08384     11.93486     13.94119        -0.004746     -0.004142     -0.012340
     11.48811      4.35843      5.12515        -0.001733      0.005163     -0.012915
      2.88195      1.03297      2.33948        -0.005943     -0.012570      0.009793
     11.66494      4.35773     10.01302         0.007419      0.017671     -0.002153
      3.05983      1.03224      7.22758         0.001448     -0.013252      0.004522
     11.84415      4.35927     14.90118        -0.001251      0.008736      0.006754
      3.23861      1.03314     12.11641        -0.008231     -0.012951      0.003073
     11.48610      9.74130      5.12414        -0.008657     -0.008722      0.000937
      2.88650      6.41885      2.33816        -0.007953      0.000508      0.006699
     11.66397      9.74144     10.01278        -0.006408     -0.001958      0.007065
      3.06318      6.41830      7.22696        -0.004763      0.008486      0.013038
     11.84061      9.74200     14.90142        -0.004864     -0.012318      0.015928
      3.24246      6.41895     12.11449        -0.005852      0.006255     -0.002550
     11.48217     15.12727      5.12637        -0.010116      0.018377      0.002176
      2.88753     11.80274      2.33844         0.009673     -0.018186     -0.001287
     11.65935     15.12756     10.01429        -0.006502      0.017650      0.005849
      3.06665     11.80120      7.22677        -0.000906     -0.009235      0.003924
     11.83731     15.12824     14.90235        -0.001940      0.018077      0.006559
      3.24449     11.80209     12.11544         0.000573     -0.007496     -0.013785
      5.81445      4.35846      4.89701        -0.001912      0.003296     -0.011119
      8.55565      1.03296      2.56762        -0.008859     -0.013486      0.010611
      5.99123      4.35774      9.78491         0.008086      0.017394     -0.003842
      8.73358      1.03229      7.45569        -0.002265     -0.015043      0.007068
      6.17047      4.35926     14.67304        -0.001321      0.009460      0.005330
      8.91225      1.03317     12.34453        -0.006760     -0.012911      0.005575
      5.81241      9.74125      4.89600        -0.008514     -0.004800     -0.001406
      8.56018      6.41881      2.56628        -0.008032      0.002501      0.008422
      5.99029      9.74143      9.78465        -0.006545     -0.000818      0.005925
      8.73688      6.41832      7.45511        -0.004008      0.007458      0.011636
      6.16692      9.74199     14.67329        -0.004184     -0.011852      0.016114
      8.91613      6.41893     12.34263        -0.006371      0.008655      0.000714
      5.80847     15.12726      4.89830        -0.010641      0.018341     -0.001299
      8.56125     11.80273      2.56669         0.007470     -0.019266     -0.006386
      5.98568     15.12759      9.78616        -0.006956      0.015885      0.005613
      8.74033     11.80120      7.45491        -0.001041     -0.009031      0.003796
      6.16361     15.12827     14.67425        -0.000107      0.016344      0.007588
      8.91819     11.80213     12.34357         0.001709     -0.007946     -0.012892
 -----------------------------------------------------------------------------------
    total drift:                               -0.069783      0.000920     -4.184041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15569881 eV

  energy  without entropy=    -2068.15569881  energy(sigma->0) =    -2068.15569881

 d Force = 0.2221130E-03[-0.993E-04, 0.544E-03]  d Energy = 0.3163341E-03-0.942E-04
 d Force =-0.2049666E+01[-0.205E+01,-0.205E+01]  d Ewald  =-0.4261456E+01 0.221E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8695: real time      2.8710


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      8.3535: real time      8.4396
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23601.30 KBytes
  max/ min on nodes  :       5900.75       5900.00

    ORTHCH:  cpu time      0.9911: real time      0.9921
     LOOP+:  cpu time     83.9621: real time     84.1541


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1089: real time      1.1102
    SETDIJ:  cpu time      1.7563: real time      1.7568
     EDDAV:  cpu time     13.6323: real time     13.6404
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.4184: real time      0.4184
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     16.9197: real time     16.9298

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1212324E-02  (-0.2722403E-01)
 number of electron    1296.0000025 magnetization     144.0000017
 augmentation part      230.4353650 magnetization     100.9654289

 Broyden mixing:
  rms(total) = 0.29122E-01    rms(broyden)= 0.29075E-01
  rms(prec ) = 0.30326E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.85232942
  Ewald energy   TEWEN  =    -59981.63345238
  -Hartree energ DENC   =    -29179.50246784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.87835526
  PAW double counting   =    190190.52945848  -191065.52980601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7968.05330013
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15684864 eV

  energy without entropy =    -2068.15684864  energy(sigma->0) =    -2068.15684864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1402
    SETDIJ:  cpu time      1.7576: real time      1.7589
    EDDIAG:  cpu time      2.5126: real time      2.5145
  RMM-DIIS:  cpu time      8.4109: real time      8.4185
    ORTHCH:  cpu time      0.7953: real time      0.7962
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3625: real time      0.3625
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     14.9645: real time     14.9930

 eigenvalue-minimisations  :  3585
 total energy-change (2. order) : 0.6865450E-03  (-0.6556019E-03)
 number of electron    1296.0000025 magnetization     144.0000017
 augmentation part      230.4254069 magnetization     100.9682230

 Broyden mixing:
  rms(total) = 0.21472E-01    rms(broyden)= 0.21443E-01
  rms(prec ) = 0.22031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5451
  0.5451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.85232942
  Ewald energy   TEWEN  =    -59981.63345238
  -Hartree energ DENC   =    -29183.75672496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.19423715
  PAW double counting   =    190192.06297234  -191067.05333017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7964.12422806
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15616209 eV

  energy without entropy =    -2068.15616209  energy(sigma->0) =    -2068.15616209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1241: real time      1.1387
    SETDIJ:  cpu time      1.7592: real time      1.7599
    EDDIAG:  cpu time      2.4691: real time      2.4709
  RMM-DIIS:  cpu time      8.4904: real time      8.4980
    ORTHCH:  cpu time      0.7783: real time      0.7795
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3885: real time      0.3886
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0121: real time     15.0378

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.3702082E-03  (-0.1626584E-03)
 number of electron    1296.0000025 magnetization     144.0000017
 augmentation part      230.4130834 magnetization     100.9657185

 Broyden mixing:
  rms(total) = 0.20512E-01    rms(broyden)= 0.20483E-01
  rms(prec ) = 0.20903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.8895  0.3489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.85232942
  Ewald energy   TEWEN  =    -59981.63345238
  -Hartree energ DENC   =    -29184.99969037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.25376754
  PAW double counting   =    190189.45425086  -191064.45523530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.93053665
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15653230 eV

  energy without entropy =    -2068.15653230  energy(sigma->0) =    -2068.15653230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1228: real time      1.1375
    SETDIJ:  cpu time      1.7552: real time      1.7557
    EDDIAG:  cpu time      2.5199: real time      2.5214
  RMM-DIIS:  cpu time      8.1938: real time      8.2011
    ORTHCH:  cpu time      0.7804: real time      0.7811
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3698: real time      0.3698
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time     14.7444: real time     14.7693

 eigenvalue-minimisations  :  3423
 total energy-change (2. order) :-0.1100111E-03  (-0.5765181E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4085370 magnetization     100.9629304

 Broyden mixing:
  rms(total) = 0.84443E-02    rms(broyden)= 0.83768E-02
  rms(prec ) = 0.85345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  1.2751  0.6598  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.85232942
  Ewald energy   TEWEN  =    -59981.63345238
  -Hartree energ DENC   =    -29185.87325404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.29932025
  PAW double counting   =    190185.40606694  -191060.38625247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.12343461
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15664231 eV

  energy without entropy =    -2068.15664231  energy(sigma->0) =    -2068.15664231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1379
    SETDIJ:  cpu time      1.7546: real time      1.7554
    EDDIAG:  cpu time      2.4992: real time      2.5013
  RMM-DIIS:  cpu time      6.1633: real time      6.1689
    ORTHCH:  cpu time      0.8259: real time      0.8267
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     12.3657: real time     12.3907

 eigenvalue-minimisations  :  2209
 total energy-change (2. order) :-0.7463359E-04  (-0.1294951E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4085370 magnetization     100.9629304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.85232942
  Ewald energy   TEWEN  =    -59981.63345238
  -Hartree energ DENC   =    -29185.99245782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.28726688
  PAW double counting   =    190181.64546650  -191056.59528951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.02261460
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15671695 eV

  energy without entropy =    -2068.15671695  energy(sigma->0) =    -2068.15671695


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7273       2 -54.7299       3 -54.7269       4 -54.7307       5 -54.7273
       6 -54.7294       7 -54.7254       8 -54.7245       9 -54.7252      10 -54.7255
      11 -54.7246      12 -54.7252      13 -54.7307      14 -54.7273      15 -54.7295
      16 -54.7271      17 -54.7300      18 -54.7271      19 -54.7273      20 -54.7299
      21 -54.7268      22 -54.7307      23 -54.7272      24 -54.7294      25 -54.7254
      26 -54.7245      27 -54.7253      28 -54.7255      29 -54.7245      30 -54.7252
      31 -54.7306      32 -54.7274      33 -54.7294      34 -54.7272      35 -54.7299
      36 -54.7271      37 -76.9963      38 -76.9817      39 -77.0079      40 -76.9758
      41 -77.2754      42 -77.2684      43 -76.9123      44 -76.9081      45 -76.9967
      46 -76.9838      47 -77.0081      48 -76.9763      49 -77.2744      50 -77.2718
      51 -76.9115      52 -76.9098      53 -76.9964      54 -76.9832      55 -77.0086
      56 -76.9765      57 -77.2748      58 -77.2698      59 -76.9102      60 -76.9094
      61 -76.9998      62 -76.9778      63 -76.9977      64 -76.9776      65 -77.2640
      66 -77.2641      67 -76.9046      68 -76.9070      69 -76.9977      70 -76.9764
      71 -76.9990      72 -76.9780      73 -77.2644      74 -77.2648      75 -76.9081
      76 -76.9049      77 -76.9990      78 -76.9779      79 -76.9999      80 -76.9763
      81 -77.2653      82 -77.2635      83 -76.9068      84 -76.9080      85 -77.0085
      86 -76.9766      87 -76.9964      88 -76.9832      89 -77.2696      90 -77.2742
      91 -76.9099      92 -76.9102      93 -77.0080      94 -76.9764      95 -76.9964
      96 -76.9819      97 -77.2682      98 -77.2748      99 -76.9091     100 -76.9125
     101 -77.0084     102 -76.9754     103 -76.9960     104 -76.9840     105 -77.2722
     106 -77.2758     107 -76.9081     108 -76.9117     109 -76.9962     110 -76.9816
     111 -77.0079     112 -76.9758     113 -77.2753     114 -77.2685     115 -76.9125
     116 -76.9081     117 -76.9968     118 -76.9839     119 -77.0083     120 -76.9763
     121 -77.2742     122 -77.2718     123 -76.9115     124 -76.9098     125 -76.9963
     126 -76.9831     127 -77.0084     128 -76.9764     129 -77.2748     130 -77.2700
     131 -76.9105     132 -76.9093     133 -76.9999     134 -76.9776     135 -76.9976
     136 -76.9775     137 -77.2637     138 -77.2642     139 -76.9045     140 -76.9069
     141 -76.9977     142 -76.9763     143 -76.9988     144 -76.9780     145 -77.2643
     146 -77.2650     147 -76.9080     148 -76.9050     149 -76.9988     150 -76.9779
     151 -76.9996     152 -76.9763     153 -77.2652     154 -77.2635     155 -76.9071
     156 -76.9076     157 -77.0083     158 -76.9765     159 -76.9962     160 -76.9834
     161 -77.2697     162 -77.2741     163 -76.9099     164 -76.9101     165 -77.0078
     166 -76.9765     167 -76.9964     168 -76.9817     169 -77.2682     170 -77.2745
     171 -76.9091     172 -76.9125     173 -77.0084     174 -76.9754     175 -76.9961
     176 -76.9838     177 -77.2720     178 -77.2758     179 -76.9079     180 -76.9118
     181 -89.9474     182 -89.9519     183 -89.9464     184 -89.9542     185 -89.9452
     186 -89.9520     187 -89.9495     188 -89.9476     189 -89.9475     190 -89.9487
     191 -89.9486     192 -89.9497     193 -89.9522     194 -89.9464     195 -89.9519
     196 -89.9452     197 -89.9544     198 -89.9475     199 -89.9474     200 -89.9518
     201 -89.9466     202 -89.9543     203 -89.9453     204 -89.9520     205 -89.9495
     206 -89.9475     207 -89.9480     208 -89.9488     209 -89.9486     210 -89.9495
     211 -89.9521     212 -89.9463     213 -89.9519     214 -89.9452     215 -89.9545
     216 -89.9476



 E-fermi :   1.2046     XC(G=0): -10.2929     alpha+bet : -9.3065

 Fermi energy:         1.2046408769

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7196      1.00000
      2     -19.5681      1.00000
      3     -19.5646      1.00000
      4     -19.5493      1.00000
      5     -19.5488      1.00000
      6     -19.4746      1.00000
      7     -19.4745      1.00000
      8     -19.4242      1.00000
      9     -19.4235      1.00000
     10     -19.4207      1.00000
     11     -19.4196      1.00000
     12     -19.4185      1.00000
     13     -19.4184      1.00000
     14     -19.4014      1.00000
     15     -19.4013      1.00000
     16     -19.3970      1.00000
     17     -19.3969      1.00000
     18     -19.3577      1.00000
     19     -19.3576      1.00000
     20     -19.3341      1.00000
     21     -19.3341      1.00000
     22     -19.3292      1.00000
     23     -19.3291      1.00000
     24     -19.2962      1.00000
     25     -19.2962      1.00000
     26     -19.2930      1.00000
     27     -19.2930      1.00000
     28     -19.2765      1.00000
     29     -19.2732      1.00000
     30     -19.2722      1.00000
     31     -19.2716      1.00000
     32     -19.2563      1.00000
     33     -19.2558      1.00000
     34     -19.2527      1.00000
     35     -19.2517      1.00000
     36     -19.2077      1.00000
     37     -18.3813      1.00000
     38     -18.3787      1.00000
     39     -18.3775      1.00000
     40     -18.3770      1.00000
     41     -18.3765      1.00000
     42     -18.3751      1.00000
     43     -18.3126      1.00000
     44     -18.3089      1.00000
     45     -18.3088      1.00000
     46     -18.3053      1.00000
     47     -18.3052      1.00000
     48     -18.3024      1.00000
     49     -18.3024      1.00000
     50     -18.2985      1.00000
     51     -18.2984      1.00000
     52     -18.2801      1.00000
     53     -18.2800      1.00000
     54     -18.2781      1.00000
     55     -18.2781      1.00000
     56     -18.2651      1.00000
     57     -18.2643      1.00000
     58     -18.2394      1.00000
     59     -18.2394      1.00000
     60     -18.2305      1.00000
     61     -18.2300      1.00000
     62     -18.2299      1.00000
     63     -18.2292      1.00000
     64     -18.1879      1.00000
     65     -18.1879      1.00000
     66     -18.1671      1.00000
     67     -18.1671      1.00000
     68     -18.1327      1.00000
     69     -18.1313      1.00000
     70     -18.1019      1.00000
     71     -18.1013      1.00000
     72     -18.0989      1.00000
     73     -18.0988      1.00000
     74     -18.0743      1.00000
     75     -18.0743      1.00000
     76     -18.0737      1.00000
     77     -18.0737      1.00000
     78     -18.0624      1.00000
     79     -18.0460      1.00000
     80     -18.0384      1.00000
     81     -18.0378      1.00000
     82     -18.0310      1.00000
     83     -18.0309      1.00000
     84     -18.0271      1.00000
     85     -18.0256      1.00000
     86     -18.0189      1.00000
     87     -18.0185      1.00000
     88     -18.0161      1.00000
     89     -18.0155      1.00000
     90     -18.0116      1.00000
     91     -18.0115      1.00000
     92     -18.0092      1.00000
     93     -18.0091      1.00000
     94     -18.0055      1.00000
     95     -18.0054      1.00000
     96     -18.0007      1.00000
     97     -18.0006      1.00000
     98     -17.9959      1.00000
     99     -17.9954      1.00000
    100     -17.9953      1.00000
    101     -17.9950      1.00000
    102     -17.9938      1.00000
    103     -17.9884      1.00000
    104     -17.9884      1.00000
    105     -17.9849      1.00000
    106     -17.9846      1.00000
    107     -17.9846      1.00000
    108     -17.9845      1.00000
    109     -17.9818      1.00000
    110     -17.9818      1.00000
    111     -17.9797      1.00000
    112     -17.9797      1.00000
    113     -17.9691      1.00000
    114     -17.9655      1.00000
    115     -17.9612      1.00000
    116     -17.9609      1.00000
    117     -17.9608      1.00000
    118     -17.9607      1.00000
    119     -17.9428      1.00000
    120     -17.9428      1.00000
    121     -17.9398      1.00000
    122     -17.9398      1.00000
    123     -17.9390      1.00000
    124     -17.9387      1.00000
    125     -17.9337      1.00000
    126     -17.9336      1.00000
    127     -17.9321      1.00000
    128     -17.9317      1.00000
    129     -17.9299      1.00000
    130     -17.9293      1.00000
    131     -17.9292      1.00000
    132     -17.9291      1.00000
    133     -17.9198      1.00000
    134     -17.9184      1.00000
    135     -17.9142      1.00000
    136     -17.9102      1.00000
    137     -17.9101      1.00000
    138     -17.9087      1.00000
    139     -17.9087      1.00000
    140     -17.9032      1.00000
    141     -17.9032      1.00000
    142     -17.8986      1.00000
    143     -17.8974      1.00000
    144     -17.8634      1.00000
    145      -6.9097      1.00000
    146      -6.9093      1.00000
    147      -6.8521      1.00000
    148      -6.8513      1.00000
    149      -6.8505      1.00000
    150      -6.8465      1.00000
    151      -6.8464      1.00000
    152      -6.7909      1.00000
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    155      -6.7895      1.00000
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    159      -6.7432      1.00000
    160      -6.7393      1.00000
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    167      -6.7222      1.00000
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    171      -6.6882      1.00000
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    173      -6.6781      1.00000
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    175      -6.6014      1.00000
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    177      -6.5956      1.00000
    178      -6.5955      1.00000
    179      -6.5922      1.00000
    180      -6.5915      1.00000
    181      -5.7141      1.00000
    182      -5.7140      1.00000
    183      -5.7123      1.00000
    184      -5.7123      1.00000
    185      -5.6356      1.00000
    186      -5.6335      1.00000
    187      -5.5851      1.00000
    188      -5.5848      1.00000
    189      -5.5821      1.00000
    190      -5.5811      1.00000
    191      -5.5492      1.00000
    192      -5.5492      1.00000
    193      -5.5023      1.00000
    194      -5.5023      1.00000
    195      -5.4973      1.00000
    196      -5.4972      1.00000
    197      -5.4916      1.00000
    198      -5.4915      1.00000
    199      -5.4857      1.00000
    200      -5.4851      1.00000
    201      -5.4578      1.00000
    202      -5.4578      1.00000
    203      -5.4523      1.00000
    204      -5.4523      1.00000
    205      -5.4487      1.00000
    206      -5.4486      1.00000
    207      -5.4486      1.00000
    208      -5.4483      1.00000
    209      -5.4482      1.00000
    210      -5.4467      1.00000
    211      -5.4466      1.00000
    212      -5.4440      1.00000
    213      -5.4428      1.00000
    214      -5.4274      1.00000
    215      -5.4269      1.00000
    216      -5.4269      1.00000
    217      -5.4269      1.00000
    218      -5.4260      1.00000
    219      -5.4251      1.00000
    220      -5.3958      1.00000
    221      -5.3845      1.00000
    222      -5.3845      1.00000
    223      -5.3841      1.00000
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    225      -5.3564      1.00000
    226      -5.3564      1.00000
    227      -5.3300      1.00000
    228      -5.3294      1.00000
    229      -5.3269      1.00000
    230      -5.3268      1.00000
    231      -5.3224      1.00000
    232      -5.3146      1.00000
    233      -5.2220      1.00000
    234      -5.2172      1.00000
    235      -5.2166      1.00000
    236      -5.2087      1.00000
    237      -5.2083      1.00000
    238      -5.1960      1.00000
    239      -5.1959      1.00000
    240      -5.1931      1.00000
    241      -5.1930      1.00000
    242      -5.1469      1.00000
    243      -5.1468      1.00000
    244      -5.1406      1.00000
    245      -5.1405      1.00000
    246      -5.1267      1.00000
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    250      -5.1087      1.00000
    251      -5.0996      1.00000
    252      -5.0993      1.00000
    253      -5.0751      1.00000
    254      -5.0750      1.00000
    255      -5.0506      1.00000
    256      -5.0505      1.00000
    257      -5.0388      1.00000
    258      -5.0388      1.00000
    259      -5.0188      1.00000
    260      -5.0187      1.00000
    261      -4.9987      1.00000
    262      -4.9987      1.00000
    263      -4.9930      1.00000
    264      -4.9885      1.00000
    265      -4.9879      1.00000
    266      -4.9788      1.00000
    267      -4.9783      1.00000
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    289      -4.6446      1.00000
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    307      -4.4854      1.00000
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    313      -4.4042      1.00000
    314      -4.4037      1.00000
    315      -4.4020      1.00000
    316      -4.3912      1.00000
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    318      -4.3713      1.00000
    319      -4.3712      1.00000
    320      -4.3232      1.00000
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    327      -4.1987      1.00000
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    341      -4.1002      1.00000
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    345      -4.0764      1.00000
    346      -4.0759      1.00000
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    349      -3.9868      1.00000
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    370      -3.5731      1.00000
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    376      -3.4581      1.00000
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    381      -3.4360      1.00000
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    384      -3.2022      1.00000
    385      -3.1962      1.00000
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    896      12.2638      0.00000
 Fermi energy:         1.2046408769

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4834      1.00000
      2     -19.3282      1.00000
      3     -19.3239      1.00000
      4     -19.3109      1.00000
      5     -19.3104      1.00000
      6     -19.2322      1.00000
      7     -19.2322      1.00000
      8     -19.1817      1.00000
      9     -19.1810      1.00000
     10     -19.1782      1.00000
     11     -19.1782      1.00000
     12     -19.1772      1.00000
     13     -19.1761      1.00000
     14     -19.1529      1.00000
     15     -19.1529      1.00000
     16     -19.1478      1.00000
     17     -19.1476      1.00000
     18     -19.1162      1.00000
     19     -19.1161      1.00000
     20     -19.0882      1.00000
     21     -19.0881      1.00000
     22     -19.0821      1.00000
     23     -19.0820      1.00000
     24     -19.0482      1.00000
     25     -19.0481      1.00000
     26     -19.0439      1.00000
     27     -19.0439      1.00000
     28     -19.0267      1.00000
     29     -19.0261      1.00000
     30     -19.0131      1.00000
     31     -19.0071      1.00000
     32     -19.0013      1.00000
     33     -19.0006      1.00000
     34     -18.9963      1.00000
     35     -18.9952      1.00000
     36     -18.9530      1.00000
     37     -18.2061      1.00000
     38     -18.2036      1.00000
     39     -18.1738      1.00000
     40     -18.1732      1.00000
     41     -18.1722      1.00000
     42     -18.1709      1.00000
     43     -18.0906      1.00000
     44     -18.0905      1.00000
     45     -18.0862      1.00000
     46     -18.0861      1.00000
     47     -18.0857      1.00000
     48     -18.0816      1.00000
     49     -18.0815      1.00000
     50     -18.0779      1.00000
     51     -18.0779      1.00000
     52     -18.0635      1.00000
     53     -18.0634      1.00000
     54     -18.0611      1.00000
     55     -18.0611      1.00000
     56     -18.0175      1.00000
     57     -18.0166      1.00000
     58     -17.9946      1.00000
     59     -17.9943      1.00000
     60     -17.9928      1.00000
     61     -17.9921      1.00000
     62     -17.9804      1.00000
     63     -17.9804      1.00000
     64     -17.9427      1.00000
     65     -17.9426      1.00000
     66     -17.9217      1.00000
     67     -17.9217      1.00000
     68     -17.8950      1.00000
     69     -17.8916      1.00000
     70     -17.8862      1.00000
     71     -17.8854      1.00000
     72     -17.8629      1.00000
     73     -17.8321      1.00000
     74     -17.8320      1.00000
     75     -17.7753      1.00000
     76     -17.7753      1.00000
     77     -17.7738      1.00000
     78     -17.7738      1.00000
     79     -17.7648      1.00000
     80     -17.7598      1.00000
     81     -17.7593      1.00000
     82     -17.7542      1.00000
     83     -17.7517      1.00000
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    675       3.4237      0.00000
    676       3.4237      0.00000
    677       3.4440      0.00000
    678       3.4440      0.00000
    679       3.4444      0.00000
    680       3.4445      0.00000
    681       3.4476      0.00000
    682       3.4496      0.00000
    683       3.4539      0.00000
    684       3.4565      0.00000
    685       3.4574      0.00000
    686       3.4574      0.00000
    687       3.4583      0.00000
    688       3.4711      0.00000
    689       3.4713      0.00000
    690       3.4760      0.00000
    691       3.4760      0.00000
    692       3.4804      0.00000
    693       3.4805      0.00000
    694       3.5260      0.00000
    695       3.5272      0.00000
    696       3.5303      0.00000
    697       3.5574      0.00000
    698       3.5574      0.00000
    699       3.5591      0.00000
    700       3.5592      0.00000
    701       3.5659      0.00000
    702       3.5659      0.00000
    703       3.5835      0.00000
    704       3.5843      0.00000
    705       3.5846      0.00000
    706       3.5851      0.00000
    707       3.5918      0.00000
    708       3.5921      0.00000
    709       3.6111      0.00000
    710       3.6112      0.00000
    711       3.6118      0.00000
    712       3.6118      0.00000
    713       3.6265      0.00000
    714       3.6268      0.00000
    715       3.6848      0.00000
    716       3.6854      0.00000
    717       3.6855      0.00000
    718       3.6858      0.00000
    719       3.7033      0.00000
    720       3.7034      0.00000
    721       3.7074      0.00000
    722       3.7074      0.00000
    723       3.7086      0.00000
    724       3.7086      0.00000
    725       3.7449      0.00000
    726       3.7449      0.00000
    727       3.7572      0.00000
    728       3.7575      0.00000
    729       3.7577      0.00000
    730       3.7582      0.00000
    731       3.7647      0.00000
    732       3.7647      0.00000
    733       3.7690      0.00000
    734       3.7690      0.00000
    735       3.7749      0.00000
    736       3.7749      0.00000
    737       3.7795      0.00000
    738       3.7795      0.00000
    739       3.8125      0.00000
    740       3.8125      0.00000
    741       3.8187      0.00000
    742       3.8192      0.00000
    743       3.8196      0.00000
    744       3.8197      0.00000
    745       3.8252      0.00000
    746       3.8252      0.00000
    747       3.8294      0.00000
    748       3.8296      0.00000
    749       3.8625      0.00000
    750       3.8630      0.00000
    751       3.9110      0.00000
    752       3.9114      0.00000
    753       3.9130      0.00000
    754       3.9149      0.00000
    755       3.9153      0.00000
    756       3.9738      0.00000
    757       6.9815      0.00000
    758       8.0331      0.00000
    759       8.0358      0.00000
    760       8.1278      0.00000
    761       8.1289      0.00000
    762       8.7436      0.00000
    763       8.7436      0.00000
    764       8.9308      0.00000
    765       8.9319      0.00000
    766       8.9334      0.00000
    767       8.9348      0.00000
    768       9.2050      0.00000
    769       9.2050      0.00000
    770       9.3746      0.00000
    771       9.3747      0.00000
    772       9.3778      0.00000
    773       9.3779      0.00000
    774       9.5278      0.00000
    775       9.5279      0.00000
    776       9.7270      0.00000
    777       9.7271      0.00000
    778       9.7296      0.00000
    779       9.7296      0.00000
    780       9.9401      0.00000
    781       9.9402      0.00000
    782       9.9425      0.00000
    783       9.9426      0.00000
    784      10.0400      0.00000
    785      10.0454      0.00000
    786      10.0791      0.00000
    787      10.0794      0.00000
    788      10.2507      0.00000
    789      10.2521      0.00000
    790      10.2542      0.00000
    791      10.2545      0.00000
    792      10.5565      0.00000
    793      10.5567      0.00000
    794      10.5635      0.00000
    795      10.5638      0.00000
    796      10.9203      0.00000
    797      10.9203      0.00000
    798      10.9209      0.00000
    799      10.9210      0.00000
    800      10.9377      0.00000
    801      11.0253      0.00000
    802      11.0262      0.00000
    803      11.0410      0.00000
    804      11.0422      0.00000
    805      11.0434      0.00000
    806      11.0436      0.00000
    807      11.0506      0.00000
    808      11.0507      0.00000
    809      11.0595      0.00000
    810      11.0596      0.00000
    811      11.0833      0.00000
    812      11.0833      0.00000
    813      11.0943      0.00000
    814      11.0944      0.00000
    815      11.1103      0.00000
    816      11.1162      0.00000
    817      11.1445      0.00000
    818      11.1450      0.00000
    819      11.2665      0.00000
    820      11.2677      0.00000
    821      11.2829      0.00000
    822      11.2844      0.00000
    823      11.3034      0.00000
    824      11.3330      0.00000
    825      11.3330      0.00000
    826      11.3750      0.00000
    827      11.3751      0.00000
    828      11.3783      0.00000
    829      11.3784      0.00000
    830      11.3840      0.00000
    831      11.3840      0.00000
    832      11.4277      0.00000
    833      11.4280      0.00000
    834      11.4350      0.00000
    835      11.4352      0.00000
    836      11.5579      0.00000
    837      11.5579      0.00000
    838      11.5915      0.00000
    839      11.5954      0.00000
    840      11.6404      0.00000
    841      11.6404      0.00000
    842      11.6441      0.00000
    843      11.6442      0.00000
    844      11.6664      0.00000
    845      11.6665      0.00000
    846      11.6741      0.00000
    847      11.6743      0.00000
    848      11.6751      0.00000
    849      11.6757      0.00000
    850      11.7332      0.00000
    851      11.7333      0.00000
    852      11.7532      0.00000
    853      11.7542      0.00000
    854      11.7898      0.00000
    855      11.7903      0.00000
    856      11.7904      0.00000
    857      11.7931      0.00000
    858      11.7932      0.00000
    859      11.8204      0.00000
    860      11.8291      0.00000
    861      11.8487      0.00000
    862      11.8492      0.00000
    863      11.8584      0.00000
    864      11.8591      0.00000
    865      11.8592      0.00000
    866      11.8594      0.00000
    867      11.9161      0.00000
    868      11.9163      0.00000
    869      11.9207      0.00000
    870      11.9219      0.00000
    871      11.9954      0.00000
    872      11.9982      0.00000
    873      11.9986      0.00000
    874      12.0394      0.00000
    875      12.0476      0.00000
    876      12.1874      0.00000
    877      12.2117      0.00000
    878      12.2133      0.00000
    879      12.2186      0.00000
    880      12.2187      0.00000
    881      12.2201      0.00000
    882      12.2202      0.00000
    883      12.2262      0.00000
    884      12.2273      0.00000
    885      12.2774      0.00000
    886      12.2776      0.00000
    887      12.4082      0.00000
    888      12.4912      0.00000
    889      12.4913      0.00000
    890      12.5189      0.00000
    891      12.5229      0.00000
    892      12.5466      0.00000
    893      12.5510      0.00000
    894      12.5540      0.00000
    895      12.5729      0.00000
    896      12.6146      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.692  -0.065  -0.100  -0.048  -0.150 -11.082  -0.063  -0.097
 -0.065 -10.966   0.035  -0.123  -0.025  -0.063 -11.347   0.034
 -0.100   0.035 -10.510   0.040   0.140  -0.097   0.034 -10.906
 -0.048  -0.123   0.040 -10.716   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.659  -0.145  -0.024   0.135
-11.082  -0.063  -0.097  -0.047  -0.145 -11.435  -0.061  -0.093
 -0.063 -11.347   0.034  -0.119  -0.024  -0.061 -11.691   0.033
 -0.097   0.034 -10.906   0.039   0.135  -0.093   0.033 -11.264
 -0.047  -0.119   0.039 -11.106   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.050  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.029   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.703   0.029   0.222   0.105   0.095  -8.199   0.028   0.215
  0.029  -7.553  -0.031   0.004   0.024   0.028  -8.053  -0.030
  0.222  -0.031  -7.890  -0.008  -0.234   0.215  -0.030  -8.381
  0.105   0.004  -0.008  -7.597  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.234  -0.125  -7.712   0.092   0.024  -0.227
 -8.199   0.028   0.215   0.102   0.092  -8.654   0.027   0.208
  0.028  -8.053  -0.030   0.004   0.024   0.027  -8.512  -0.029
  0.215  -0.030  -8.381  -0.007  -0.227   0.208  -0.029  -8.830
  0.102   0.004  -0.007  -8.097  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.208   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.954  -0.286   2.060  -1.576   1.820  -9.302   0.343  -1.313   1.887  -1.206  -0.689   0.114  -0.707  -0.182  -0.976   0.108
 -0.286  10.834   0.345   0.034  -1.920   0.341  -8.528  -0.401   0.039   1.999   0.189  -0.036   0.787  -0.289  -0.033  -0.116
  2.060   0.345   9.191  -2.110  -2.455  -1.311  -0.402  -8.243   1.798   1.626   0.093  -0.065   0.003  -1.299  -0.124   0.011
 -1.576   0.034  -2.110  10.099   0.550   1.889   0.036   1.795  -8.003  -0.834  -0.496   0.046   0.033   0.516   0.744  -0.006
  1.820  -1.920  -2.455   0.550   9.928  -1.207   1.997   1.631  -0.831  -8.392   0.705  -0.077  -1.039   0.223   0.260   0.164
 -9.302   0.341  -1.311   1.889  -1.207   8.915  -0.408   0.646  -2.200   0.691   0.737  -0.141   0.722   0.166   1.078  -0.107
  0.343  -8.528  -0.402   0.036   1.997  -0.408   7.542   0.467  -0.115  -2.093  -0.196   0.043  -0.823   0.310   0.045   0.130
 -1.313  -0.401  -8.243   1.795   1.631   0.646   0.467   8.482  -1.571  -0.880  -0.107   0.062   0.026   1.421   0.032  -0.013
  1.887   0.039   1.798  -8.003  -0.831  -2.200  -0.115  -1.571   7.200   1.124   0.538  -0.073  -0.020  -0.548  -0.805   0.003
 -1.206   1.999   1.626  -0.834  -8.392   0.691  -2.093  -0.880   1.124   8.094  -0.805   0.113   1.104  -0.196  -0.350  -0.183
 -0.689   0.189   0.093  -0.496   0.705   0.737  -0.196  -0.107   0.538  -0.805   3.298  -0.616   0.080   0.037  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.062  -0.073   0.113  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.707   0.787   0.003   0.033  -1.039   0.722  -0.823   0.026  -0.020   1.104   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.289  -1.299   0.516   0.223   0.166   0.310   1.421  -0.548  -0.196   0.037  -0.003  -0.023   0.511   0.065   0.004
 -0.976  -0.033  -0.124   0.744   0.260   1.078   0.045   0.032  -0.805  -0.350  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.006   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.678  -0.020   2.713  -0.244   2.498  -5.092   0.044  -2.090   0.282  -1.987   0.011  -0.037  -0.318  -0.183  -0.193   0.035
 -0.020   9.222   0.067   0.176  -0.878   0.040  -6.246  -0.075  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.713   0.067   5.225  -1.985  -3.031  -2.097  -0.083  -3.205   1.638   2.327  -0.077  -0.024   0.024  -0.338  -0.217   0.006
 -0.244   0.176  -1.985   8.204  -0.114   0.286  -0.127   1.631  -5.446  -0.002  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.498  -0.878  -3.031  -0.114   6.951  -1.993   0.751   2.331   0.004  -4.506   0.053   0.067  -0.342   0.180  -0.038   0.023
 -5.092   0.040  -2.097   0.286  -1.993   3.243  -0.047   1.645  -0.243   1.573  -0.024   0.030   0.227   0.138   0.117  -0.025
  0.044  -6.246  -0.083  -0.127   0.751  -0.047   4.126   0.068   0.089  -0.611   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.090  -0.075  -3.205   1.631   2.331   1.645   0.068   1.769  -1.310  -1.830   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.282  -0.125   1.638  -5.446   0.004  -0.243   0.089  -1.310   3.524   0.016   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.987   0.756   2.327  -0.002  -4.506   1.573  -0.611  -1.830   0.016   2.782  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.276   0.180   0.138   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.315
    2        0.503   0.794   6.018   7.315
    3        0.503   0.794   6.019   7.316
    4        0.503   0.794   6.018   7.315
    5        0.503   0.793   6.018   7.315
    6        0.503   0.794   6.018   7.315
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.315
    9        0.503   0.793   6.018   7.314
   10        0.503   0.793   6.018   7.314
   11        0.503   0.793   6.018   7.315
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.018   7.315
   14        0.503   0.793   6.018   7.315
   15        0.503   0.794   6.018   7.315
   16        0.503   0.793   6.018   7.315
   17        0.503   0.794   6.018   7.315
   18        0.503   0.794   6.019   7.316
   19        0.503   0.793   6.018   7.315
   20        0.503   0.794   6.018   7.315
   21        0.503   0.794   6.019   7.316
   22        0.503   0.794   6.018   7.315
   23        0.503   0.793   6.018   7.315
   24        0.503   0.794   6.018   7.315
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.315
   27        0.503   0.793   6.018   7.314
   28        0.503   0.793   6.018   7.314
   29        0.503   0.793   6.018   7.315
   30        0.503   0.793   6.018   7.314
   31        0.503   0.794   6.018   7.315
   32        0.503   0.793   6.018   7.315
   33        0.503   0.794   6.018   7.315
   34        0.503   0.793   6.018   7.315
   35        0.503   0.794   6.018   7.315
   36        0.503   0.794   6.019   7.316
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.561   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.159
   61        1.599   3.544   0.000   5.143
   62        1.600   3.541   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.561   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.541   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.561   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.561   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.561   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.159
  133        1.599   3.544   0.000   5.143
  134        1.600   3.541   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.561   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.541   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.561   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.561   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.020   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.020   0.000   1.679
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.046 576.831 216.6561065.533



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.217   3.306
    3        0.021   0.069   3.216   3.305
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.306
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.305
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.217   3.306
   16        0.021   0.069   3.216   3.305
   17        0.021   0.069   3.217   3.307
   18        0.021   0.069   3.216   3.305
   19        0.021   0.069   3.216   3.305
   20        0.021   0.069   3.217   3.306
   21        0.021   0.069   3.216   3.305
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.217   3.306
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.216   3.305
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.216   3.306
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.217   3.306
   34        0.021   0.069   3.216   3.306
   35        0.021   0.069   3.217   3.306
   36        0.021   0.069   3.216   3.305
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.142
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.142
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.053
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.142
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.142
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.841 115.787 136.920

    CHARGE:  cpu time      0.1327: real time      0.1327
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0143: real time      1.0147
    STRESS:  cpu time      7.3089: real time      7.3139
    FORCOR:  cpu time      1.1228: real time      1.1234
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.85233  3255.85233  3255.85233
  Ewald  -23384.27494-17313.84018-19284.41869    -0.34105     0.09442  1349.19721
  Hartree  8101.48628 10880.69563 10203.14874    -0.16911     0.00366   650.23163
  E(xc)   -6626.79121 -6634.23179 -6631.40659     0.00080     0.00055     2.83194
  Local   -3727.22229-12453.91887 -9850.55980     0.49915    -0.09111 -2039.64411
  n-local -2854.24281 -2778.67556 -2807.89747    -0.00719     0.00325     0.27166
  augment  2454.78120  2406.63145  2426.40861     0.00084    -0.00295    -4.28590
  Kinetic 22780.45883 22636.82576 22687.18848     0.01485    -0.00861    41.37466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04738    -0.66123    -1.68439    -0.00171    -0.00080    -0.02292
  in kB       0.02826    -0.39441    -1.00470    -0.00102    -0.00047    -0.01367
  external pressure =       -0.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.06
      direct lattice vectors                 reciprocal lattice vectors
    11.349607214 -0.000005580  0.455519756     0.088237487  0.000000090 -0.003206916
    -0.000014105 16.161804386  0.000064537     0.000000040  0.061874279 -0.000000249
     0.532982373  0.000058763 14.664874136    -0.002740829 -0.000000275  0.068289765

  length of vectors
    11.358744744 16.161804386 14.674556335     0.088295744  0.061874279  0.068344745


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.541E+00 -.500E+00   0.613E-02 0.748E-02 -.198E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.177E+02   0.204E+01 0.489E+00 -.427E+00   0.188E-02 -.460E-04 0.153E-02
   -.329E+02 0.191E+02 0.179E+02   0.309E+02 -.186E+02 -.175E+02   0.208E+01 -.541E+00 -.502E+00   0.872E-02 0.495E-02 -.428E-02
   -.335E+02 -.163E+02 0.181E+02   0.316E+02 0.158E+02 -.177E+02   0.204E+01 0.492E+00 -.431E+00   0.348E-02 -.196E-02 0.151E-02
   -.328E+02 0.191E+02 0.178E+02   0.308E+02 -.186E+02 -.174E+02   0.208E+01 -.537E+00 -.496E+00   0.717E-02 0.327E-02 -.582E-02
   -.334E+02 -.163E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.489E+00 -.429E+00   0.170E-02 0.948E-03 0.356E-02
   -.329E+02 0.163E+02 0.183E+02   0.309E+02 -.158E+02 -.179E+02   0.206E+01 -.533E+00 -.478E+00   -.554E-02 -.167E-02 0.230E-02
   -.327E+02 -.163E+02 0.181E+02   0.308E+02 0.158E+02 -.176E+02   0.205E+01 0.530E+00 -.467E+00   -.889E-02 -.388E-02 0.308E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.179E+02   0.206E+01 -.537E+00 -.477E+00   -.615E-02 0.104E-02 0.689E-02
   -.329E+02 -.165E+02 0.183E+02   0.309E+02 0.160E+02 -.179E+02   0.206E+01 0.533E+00 -.478E+00   -.456E-02 -.355E-03 0.257E-02
   -.328E+02 0.162E+02 0.181E+02   0.309E+02 -.157E+02 -.177E+02   0.206E+01 -.530E+00 -.468E+00   -.805E-02 0.314E-02 0.244E-02
   -.328E+02 -.166E+02 0.183E+02   0.309E+02 0.161E+02 -.179E+02   0.206E+01 0.536E+00 -.477E+00   -.666E-02 -.608E-03 0.647E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.493E+00 -.431E+00   0.343E-02 0.365E-02 0.235E-02
   -.328E+02 -.190E+02 0.178E+02   0.308E+02 0.185E+02 -.174E+02   0.208E+01 0.538E+00 -.497E+00   0.693E-02 -.212E-02 -.501E-02
   -.334E+02 0.164E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.489E+00 -.430E+00   0.280E-02 -.498E-03 0.301E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.174E+02   0.208E+01 0.541E+00 -.500E+00   0.579E-02 -.702E-02 -.271E-02
   -.332E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.489E+00 -.426E+00   0.143E-02 -.263E-03 0.121E-02
   -.330E+02 -.191E+02 0.179E+02   0.310E+02 0.186E+02 -.174E+02   0.209E+01 0.542E+00 -.502E+00   0.756E-02 -.639E-02 -.504E-02
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.541E+00 -.500E+00   0.651E-02 0.713E-02 -.209E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.177E+02   0.204E+01 0.489E+00 -.427E+00   0.126E-02 0.485E-03 0.135E-02
   -.329E+02 0.190E+02 0.179E+02   0.309E+02 -.186E+02 -.175E+02   0.209E+01 -.541E+00 -.502E+00   0.809E-02 0.484E-02 -.410E-02
   -.335E+02 -.163E+02 0.181E+02   0.316E+02 0.158E+02 -.177E+02   0.204E+01 0.492E+00 -.431E+00   0.385E-02 -.140E-02 0.136E-02
   -.328E+02 0.191E+02 0.178E+02   0.308E+02 -.186E+02 -.174E+02   0.208E+01 -.538E+00 -.496E+00   0.700E-02 0.379E-02 -.621E-02
   -.334E+02 -.163E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.489E+00 -.430E+00   0.170E-02 0.119E-02 0.347E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.179E+02   0.206E+01 -.533E+00 -.478E+00   -.501E-02 -.763E-03 0.169E-02
   -.327E+02 -.163E+02 0.181E+02   0.308E+02 0.158E+02 -.176E+02   0.205E+01 0.528E+00 -.467E+00   -.823E-02 -.315E-02 0.215E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.160E+02 -.179E+02   0.206E+01 -.537E+00 -.477E+00   -.576E-02 0.853E-03 0.661E-02
   -.329E+02 -.165E+02 0.183E+02   0.309E+02 0.160E+02 -.179E+02   0.206E+01 0.533E+00 -.477E+00   -.373E-02 0.220E-03 0.210E-02
   -.328E+02 0.162E+02 0.181E+02   0.309E+02 -.157E+02 -.177E+02   0.206E+01 -.530E+00 -.468E+00   -.760E-02 0.287E-02 0.253E-02
   -.328E+02 -.166E+02 0.183E+02   0.309E+02 0.161E+02 -.179E+02   0.206E+01 0.537E+00 -.477E+00   -.607E-02 -.905E-03 0.629E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.492E+00 -.431E+00   0.338E-02 0.310E-02 0.224E-02
   -.328E+02 -.190E+02 0.178E+02   0.308E+02 0.185E+02 -.174E+02   0.208E+01 0.538E+00 -.497E+00   0.735E-02 -.289E-02 -.514E-02
   -.334E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.489E+00 -.430E+00   0.168E-02 -.809E-04 0.293E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.174E+02   0.208E+01 0.542E+00 -.500E+00   0.616E-02 -.793E-02 -.243E-02
   -.332E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.177E+02   0.203E+01 -.489E+00 -.426E+00   0.110E-02 -.476E-03 0.152E-02
   -.330E+02 -.191E+02 0.179E+02   0.310E+02 0.186E+02 -.174E+02   0.209E+01 0.542E+00 -.502E+00   0.741E-02 -.616E-02 -.514E-02
   -.807E+02 0.213E+02 -.988E+02   0.107E+03 -.321E+02 0.108E+03   -.259E+02 0.109E+02 -.890E+01   0.249E-02 -.155E-02 -.733E-02
   0.878E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.788E+02   0.262E+02 0.436E+01 0.155E+02   -.602E-02 0.164E-02 0.210E-02
   -.824E+02 -.189E+02 -.993E+02   0.108E+03 0.295E+02 0.108E+03   -.261E+02 -.106E+02 -.906E+01   0.442E-03 0.587E-02 -.123E-01
   0.862E+02 -.982E+02 0.632E+02   -.112E+03 0.103E+03 -.786E+02   0.262E+02 -.433E+01 0.153E+02   -.464E-02 0.127E-01 -.159E-02
   -.989E+02 0.561E+01 0.609E+02   0.111E+03 0.102E+02 -.767E+02   -.123E+02 -.159E+02 0.158E+02   0.979E-02 0.440E-02 -.553E-02
   -.100E+03 -.393E+01 0.604E+02   0.112E+03 -.120E+02 -.761E+02   -.124E+02 0.159E+02 0.158E+02   0.325E-02 -.988E-02 0.170E-03
   0.116E+03 -.564E+02 -.371E+02   -.130E+03 0.602E+02 0.611E+02   0.136E+02 -.385E+01 -.240E+02   0.142E-02 -.137E-02 0.609E-02
   0.116E+03 0.572E+02 -.366E+02   -.130E+03 -.605E+02 0.606E+02   0.137E+02 0.323E+01 -.240E+02   -.675E-02 0.202E-02 0.155E-02
   -.804E+02 0.215E+02 -.988E+02   0.106E+03 -.324E+02 0.108E+03   -.259E+02 0.110E+02 -.890E+01   0.256E-02 -.292E-02 -.207E-01
   0.876E+02 0.100E+03 0.636E+02   -.114E+03 -.105E+03 -.791E+02   0.262E+02 0.435E+01 0.155E+02   -.495E-02 0.129E-01 0.442E-02
   -.824E+02 -.189E+02 -.994E+02   0.109E+03 0.295E+02 0.108E+03   -.261E+02 -.105E+02 -.907E+01   -.508E-03 0.518E-02 0.215E-02
   0.863E+02 -.983E+02 0.632E+02   -.113E+03 0.103E+03 -.784E+02   0.262E+02 -.435E+01 0.153E+02   -.339E-02 0.798E-02 0.322E-03
   -.990E+02 0.572E+01 0.611E+02   0.111E+03 0.101E+02 -.769E+02   -.123E+02 -.158E+02 0.159E+02   0.596E-02 0.609E-02 -.312E-02
   -.100E+03 -.411E+01 0.604E+02   0.113E+03 -.118E+02 -.761E+02   -.125E+02 0.159E+02 0.157E+02   -.397E-02 -.197E-01 0.176E-02
   0.116E+03 -.564E+02 -.370E+02   -.130E+03 0.602E+02 0.610E+02   0.136E+02 -.385E+01 -.240E+02   0.111E-01 -.585E-02 0.108E-01
   0.116E+03 0.572E+02 -.366E+02   -.130E+03 -.604E+02 0.606E+02   0.137E+02 0.318E+01 -.240E+02   -.175E-02 0.432E-02 0.134E-02
   -.807E+02 0.214E+02 -.987E+02   0.107E+03 -.323E+02 0.108E+03   -.259E+02 0.109E+02 -.889E+01   -.152E-03 -.238E-02 -.797E-02
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.790E+02   0.262E+02 0.436E+01 0.155E+02   -.600E-02 0.172E-02 0.822E-03
   -.826E+02 -.189E+02 -.994E+02   0.109E+03 0.294E+02 0.108E+03   -.261E+02 -.105E+02 -.905E+01   0.267E-03 0.337E-02 -.353E-02
   0.863E+02 -.981E+02 0.632E+02   -.112E+03 0.102E+03 -.786E+02   0.262E+02 -.434E+01 0.153E+02   -.226E-02 -.156E-03 0.534E-02
   -.990E+02 0.568E+01 0.608E+02   0.111E+03 0.102E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   -.125E-02 0.157E-01 -.410E-03
   -.999E+02 -.402E+01 0.604E+02   0.112E+03 -.119E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   0.268E-02 -.109E-01 -.675E-03
   0.116E+03 -.564E+02 -.370E+02   -.130E+03 0.602E+02 0.610E+02   0.136E+02 -.387E+01 -.240E+02   0.227E-02 -.152E-02 0.662E-02
   0.116E+03 0.571E+02 -.367E+02   -.130E+03 -.603E+02 0.607E+02   0.137E+02 0.319E+01 -.240E+02   0.511E-02 0.705E-02 0.820E-02
   -.812E+02 0.204E+02 -.991E+02   0.107E+03 -.314E+02 0.108E+03   -.259E+02 0.111E+02 -.897E+01   0.332E-02 -.531E-02 -.359E-02
   0.873E+02 0.999E+02 0.632E+02   -.114E+03 -.104E+03 -.785E+02   0.263E+02 0.447E+01 0.153E+02   -.841E-02 -.667E-02 0.209E-02
   -.812E+02 -.204E+02 -.991E+02   0.107E+03 0.314E+02 0.108E+03   -.259E+02 -.111E+02 -.897E+01   0.293E-02 0.355E-02 -.103E-01
   0.872E+02 -.100E+03 0.633E+02   -.113E+03 0.104E+03 -.786E+02   0.263E+02 -.447E+01 0.153E+02   -.816E-02 0.289E-02 0.252E-02
   -.992E+02 0.631E+01 0.605E+02   0.111E+03 0.961E+01 -.763E+02   -.123E+02 -.159E+02 0.158E+02   0.599E-02 0.105E-01 -.428E-02
   -.991E+02 -.646E+01 0.606E+02   0.111E+03 -.944E+01 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.656E-02 -.114E-01 -.265E-02
   0.116E+03 -.584E+02 -.370E+02   -.129E+03 0.622E+02 0.610E+02   0.136E+02 -.381E+01 -.241E+02   -.234E-02 -.685E-02 0.661E-02
   0.115E+03 0.584E+02 -.369E+02   -.129E+03 -.622E+02 0.609E+02   0.136E+02 0.384E+01 -.240E+02   -.348E-02 0.388E-02 0.593E-02
   -.812E+02 0.203E+02 -.991E+02   0.107E+03 -.313E+02 0.108E+03   -.259E+02 0.111E+02 -.897E+01   0.357E-02 -.421E-02 -.981E-02
   0.873E+02 0.999E+02 0.632E+02   -.114E+03 -.104E+03 -.786E+02   0.263E+02 0.448E+01 0.153E+02   -.808E-02 0.296E-02 0.548E-02
   -.811E+02 -.204E+02 -.989E+02   0.107E+03 0.314E+02 0.108E+03   -.259E+02 -.111E+02 -.898E+01   0.248E-02 0.465E-02 -.270E-02
   0.873E+02 -.100E+03 0.632E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.448E+01 0.153E+02   -.857E-02 0.802E-02 0.189E-02
   -.991E+02 0.641E+01 0.606E+02   0.111E+03 0.949E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.821E-02 0.932E-02 -.365E-02
   -.992E+02 -.632E+01 0.606E+02   0.112E+03 -.959E+01 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.184E-02 -.152E-01 0.189E-02
   0.116E+03 -.584E+02 -.367E+02   -.129E+03 0.623E+02 0.607E+02   0.136E+02 -.383E+01 -.240E+02   0.308E-02 -.802E-02 0.876E-02
   0.116E+03 0.584E+02 -.369E+02   -.129E+03 -.622E+02 0.610E+02   0.136E+02 0.382E+01 -.241E+02   -.383E-02 0.555E-02 0.571E-02
   -.811E+02 0.203E+02 -.989E+02   0.107E+03 -.314E+02 0.108E+03   -.259E+02 0.111E+02 -.898E+01   0.264E-02 -.507E-02 -.404E-02
   0.872E+02 0.999E+02 0.633E+02   -.113E+03 -.104E+03 -.786E+02   0.263E+02 0.447E+01 0.153E+02   -.836E-02 -.209E-02 0.257E-02
   -.812E+02 -.204E+02 -.991E+02   0.107E+03 0.315E+02 0.108E+03   -.259E+02 -.111E+02 -.897E+01   0.348E-02 0.494E-02 -.190E-02
   0.873E+02 -.100E+03 0.632E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.448E+01 0.153E+02   -.817E-02 -.349E-02 0.495E-02
   -.992E+02 0.627E+01 0.606E+02   0.112E+03 0.964E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.125E-02 0.157E-01 0.183E-02
   -.991E+02 -.637E+01 0.605E+02   0.111E+03 -.954E+01 -.763E+02   -.123E+02 0.159E+02 0.158E+02   0.569E-02 -.118E-01 -.395E-02
   0.115E+03 -.584E+02 -.369E+02   -.129E+03 0.623E+02 0.609E+02   0.136E+02 -.382E+01 -.240E+02   -.244E-02 -.485E-02 0.697E-02
   0.115E+03 0.584E+02 -.367E+02   -.129E+03 -.622E+02 0.607E+02   0.136E+02 0.384E+01 -.240E+02   0.325E-02 0.829E-02 0.867E-02
   -.826E+02 0.190E+02 -.994E+02   0.109E+03 -.295E+02 0.108E+03   -.261E+02 0.105E+02 -.905E+01   0.227E-03 -.279E-02 -.205E-02
   0.863E+02 0.983E+02 0.632E+02   -.113E+03 -.103E+03 -.784E+02   0.262E+02 0.435E+01 0.153E+02   -.245E-02 -.891E-02 0.883E-03
   -.805E+02 -.214E+02 -.988E+02   0.106E+03 0.324E+02 0.108E+03   -.259E+02 -.109E+02 -.890E+01   0.226E-02 0.274E-02 -.181E-01
   0.877E+02 -.100E+03 0.634E+02   -.114E+03 0.105E+03 -.790E+02   0.262E+02 -.436E+01 0.155E+02   -.565E-02 -.344E-04 0.113E-02
   -.999E+02 0.399E+01 0.604E+02   0.112E+03 0.119E+02 -.762E+02   -.124E+02 -.159E+02 0.158E+02   0.366E-02 0.884E-02 -.428E-03
   -.990E+02 -.562E+01 0.610E+02   0.111E+03 -.102E+02 -.769E+02   -.123E+02 0.158E+02 0.158E+02   0.655E-02 -.318E-02 -.245E-02
   0.116E+03 -.572E+02 -.366E+02   -.130E+03 0.604E+02 0.605E+02   0.137E+02 -.320E+01 -.240E+02   -.287E-02 -.309E-02 0.144E-02
   0.116E+03 0.564E+02 -.370E+02   -.130E+03 -.602E+02 0.610E+02   0.136E+02 0.387E+01 -.240E+02   0.206E-02 0.179E-02 0.663E-02
   -.824E+02 0.190E+02 -.994E+02   0.109E+03 -.295E+02 0.108E+03   -.261E+02 0.106E+02 -.907E+01   0.654E-03 -.578E-02 -.114E-01
   0.863E+02 0.982E+02 0.632E+02   -.112E+03 -.103E+03 -.786E+02   0.262E+02 0.434E+01 0.153E+02   -.207E-02 -.120E-02 0.490E-02
   -.807E+02 -.214E+02 -.987E+02   0.107E+03 0.323E+02 0.108E+03   -.259E+02 -.109E+02 -.889E+01   0.166E-04 0.250E-02 -.721E-02
   0.878E+02 -.100E+03 0.633E+02   -.114E+03 0.105E+03 -.788E+02   0.262E+02 -.436E+01 0.155E+02   -.646E-02 -.371E-02 0.217E-02
   -.100E+03 0.389E+01 0.604E+02   0.112E+03 0.120E+02 -.761E+02   -.124E+02 -.159E+02 0.158E+02   0.136E-02 0.114E-01 0.616E-03
   -.990E+02 -.558E+01 0.608E+02   0.111E+03 -.103E+02 -.766E+02   -.123E+02 0.159E+02 0.158E+02   0.806E-03 -.126E-01 -.824E-03
   0.116E+03 -.571E+02 -.367E+02   -.130E+03 0.603E+02 0.606E+02   0.137E+02 -.320E+01 -.240E+02   0.417E-02 -.579E-02 0.708E-02
   0.116E+03 0.564E+02 -.370E+02   -.130E+03 -.602E+02 0.610E+02   0.136E+02 0.386E+01 -.240E+02   0.329E-02 0.206E-02 0.677E-02
   -.824E+02 0.190E+02 -.994E+02   0.109E+03 -.295E+02 0.108E+03   -.261E+02 0.105E+02 -.907E+01   -.969E-03 -.502E-02 0.346E-02
   0.862E+02 0.982E+02 0.632E+02   -.112E+03 -.103E+03 -.786E+02   0.262E+02 0.432E+01 0.153E+02   -.458E-02 -.138E-01 -.205E-02
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   0.808E+01 -.196E+02 -.339E+01   -.760E+01 0.187E+02 0.416E+01   -.465E+00 0.834E+00 -.739E+00   -.235E-03 -.167E-02 0.765E-03
   0.777E+01 0.178E+02 -.281E+01   -.736E+01 -.170E+02 0.359E+01   -.407E+00 -.769E+00 -.765E+00   -.300E-04 -.870E-03 -.136E-02
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.210E-01 0.107E+03   -.435E-13 -.286E-11 0.156E-11   0.114E+03 0.154E-01 -.111E+03   0.302E-01 0.327E-02 -.409E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58971      3.62858      2.21430        -0.002377     -0.004156      0.003266
      4.51136      1.76169      4.77862        -0.009167      0.001588     -0.003244
      1.76731      3.62754      7.10226        -0.011837     -0.006485      0.004232
      4.68832      1.76179      9.66675        -0.005609      0.001474     -0.003729
      1.94516      3.62845     11.99064        -0.010355      0.000661     -0.000517
      4.86636      1.76319     14.55527        -0.004089     -0.003216      0.001779
      1.58600      9.01123      2.21592        -0.016895     -0.002969     -0.003978
      4.51144      7.15039      4.77520        -0.008935      0.002765      0.001302
      1.76347      9.01104      7.10461        -0.013388     -0.012414      0.006230
      4.68981      7.15062      9.66231        -0.015468      0.002551     -0.003332
      1.94066      9.01132     11.99371        -0.010038     -0.001938      0.000827
      4.86734      7.15069     14.55094        -0.014194      0.013556      0.006779
      1.58447     14.40021      2.22062        -0.005142     -0.000894     -0.002732
      4.51614     12.53335      4.77226        -0.010846      0.000064     -0.000701
      1.76254     14.39887      7.10918        -0.004814      0.002926      0.000360
      4.69369     12.53323      9.66079        -0.001385      0.003507      0.004798
      1.94041     14.40043     11.99735        -0.009667     -0.004665     -0.004780
      4.87130     12.53422     14.54859        -0.012347      0.007813      0.005534
      7.26450      3.62859      2.44207        -0.002478     -0.004847      0.003855
     10.18615      1.76169      5.00638        -0.009148      0.001611     -0.004238
      7.44213      3.62754      7.33007        -0.011955     -0.006239      0.003299
     10.36315      1.76181      9.89453        -0.006293      0.001340     -0.003223
      7.61995      3.62848     12.21836        -0.009952     -0.000605      0.000236
     10.54115      1.76319     14.78304        -0.004493     -0.002962      0.000771
      7.26083      9.01123      2.44369        -0.017182     -0.003919     -0.004337
     10.18630      7.15038      5.00289        -0.009974      0.002727      0.001553
      7.43830      9.01107      7.33233        -0.014302     -0.013671      0.006588
     10.36463      7.15059      9.89007        -0.015817      0.003002     -0.001802
      7.61545      9.01134     12.22144        -0.009414     -0.002115      0.002155
     10.54215      7.15069     14.77869        -0.015417      0.013501      0.006533
      7.25926     14.40018      2.44841        -0.004998     -0.000847     -0.002099
     10.19097     12.53336      5.00005        -0.011006     -0.000755     -0.000894
      7.43732     14.39886      7.33692        -0.003738      0.003867      0.001285
     10.36850     12.53321      9.88853        -0.001633      0.004627      0.004002
      7.61523     14.40045     12.22517        -0.010123     -0.004748     -0.004933
     10.54611     12.53419     14.77635        -0.013122      0.008981      0.006407
      1.49380      3.73530      3.99394        -0.004453      0.002815      0.000148
      1.58373      1.89089      1.83908         0.005360      0.007171     -0.002998
      4.24094      1.64852      1.66841         0.008568      0.001060     -0.001118
      4.51413      3.49951      4.40449         0.006311     -0.001197     -0.003362
     11.33898      0.49727      4.61789        -0.008890      0.001689      0.005416
      2.74797      4.88946      1.82834        -0.010768      0.002613      0.003198
      0.12880      4.22726      1.37748         0.006480     -0.002798      0.003602
      3.04589      1.17905      3.93570         0.014802     -0.002180      0.003693
      1.66913      3.73277      8.88175        -0.001229      0.002956      0.000809
      1.76226      1.89049      6.72516         0.007245     -0.001649     -0.002273
      4.41947      1.64697      6.55667         0.003437      0.000244      0.000834
      4.68967      3.49997      9.29460        -0.000872     -0.006455     -0.008148
     11.51540      0.49720      9.50459        -0.006647     -0.002898      0.006721
      2.92474      4.88887      6.71773        -0.001992      0.014516      0.001327
      0.30572      4.22627      6.26616         0.005487     -0.001414     -0.005770
      3.22264      1.18018      8.82385         0.011183     -0.003752     -0.003490
      1.84824      3.73523     13.77028         0.008163     -0.002178     -0.007289
      1.94046      1.89115     11.61431         0.005051      0.002456     -0.002258
      4.59752      1.64684     11.44479         0.012970      0.004916     -0.001831
      4.86918      3.50101     14.18199        -0.003530     -0.004410     -0.009476
     11.69380      0.49843     14.39442        -0.008249     -0.006694      0.007635
      3.10292      4.88963     11.60453        -0.008252      0.006471      0.003588
      0.48342      4.22692     11.15423         0.011478     -0.004966     -0.002184
      3.40097      1.18091     13.71225         0.011642     -0.003179      0.003405
      1.49008      9.11233      3.99550         0.006064     -0.001304      0.001818
      1.58287      7.27320      1.84310         0.004613      0.008100     -0.007055
      4.23846      7.04907      1.66584         0.008987      0.003243     -0.002253
      4.50888      8.88812      4.40138         0.009658     -0.001355     -0.006398
     11.34399      5.88910      4.61647        -0.009670     -0.005161      0.008023
      2.74242     10.27367      1.82944        -0.009982      0.003908      0.005155
      0.12418      9.60969      1.37788         0.014192      0.002645      0.002017
      3.05126      6.55166      3.93550         0.007531     -0.003173      0.001819
      1.66757      9.11265      8.88436         0.008876     -0.003163     -0.002103
      1.75891      7.27258      6.73263         0.008861      0.008596     -0.008113
      4.41485      7.04949      6.55484         0.006240      0.000122      0.000102
      4.68673      8.88860      9.28926         0.004594     -0.007425     -0.006977
     11.52122      5.88833      9.50366        -0.009378     -0.003416      0.004828
      2.92092     10.27241      6.71852        -0.008361     -0.002023      0.001863
      0.30309      9.60947      6.26526         0.007375      0.004694     -0.001761
      3.22811      6.55183      8.82439         0.013209     -0.002751      0.001865
      1.84393      9.11224     13.77333         0.006417     -0.000168     -0.000328
      1.93798      7.27359     11.62013         0.009046      0.001413     -0.006619
      4.59394      7.04949     11.44185         0.004275      0.000617      0.003273
      4.86272      8.88915     14.17883         0.009053     -0.008762     -0.008039
     11.69977      5.88959     14.39264        -0.007181      0.001172      0.001541
      3.09820     10.27283     11.60727        -0.010595      0.005425      0.008770
      0.48030      9.60968     11.15397         0.007902      0.003269      0.002108
      3.40702      6.55185     13.71169         0.007699     -0.004567     -0.001329
      1.49352     14.51485      3.99870         0.012432     -0.003974     -0.001959
      1.58598     12.66213      1.84836        -0.001832      0.005483     -0.008748
      4.24026     12.42888      1.66325        -0.001212     -0.002757      0.000257
      4.51125     14.27065      4.39605         0.006304     -0.001836     -0.001873
     11.34872     11.27214      4.61398        -0.008129     -0.005991      0.003442
      2.73702     15.66469      1.83096        -0.007252      0.002313      0.006601
      0.11895     14.98220      1.37772         0.010648      0.003711     -0.004605
      3.05442     11.93494      3.93573         0.011323      0.004398     -0.001250
      1.66997     14.51352      8.88717         0.009800     -0.001199     -0.001089
      1.76524     12.66100      6.73608        -0.003529      0.004851     -0.009510
      4.41917     12.42663      6.55187         0.007951      0.002392     -0.006741
      4.68764     14.27090      9.28576         0.005061     -0.005723     -0.003643
     11.52677     11.27230      9.50253        -0.010963     -0.002825      0.003388
      2.91538     15.66347      6.72056        -0.009228      0.005467      0.007259
      0.29722     14.98141      6.26613         0.011941      0.002640      0.002703
      3.23287     11.93450      8.82396         0.005301      0.002251      0.003080
      1.84846     14.51493     13.77538         0.003874      0.000594      0.001221
      1.94329     12.66251     11.62305         0.005283      0.003702     -0.003152
      4.59784     12.42651     11.44047        -0.005327     -0.003033     -0.000016
      4.86617     14.27134     14.17175         0.007596      0.001416     -0.002058
     11.70337     11.27282     14.39166        -0.001075     -0.013652     -0.000050
      3.09349     15.66459     11.60892        -0.008902     -0.002784      0.004874
      0.47510     14.98353     11.15441         0.015153      0.002103      0.003388
      3.40963     11.93569     13.71260         0.004673      0.001032     -0.006645
      7.16859      3.73529      4.22173        -0.003896      0.002608     -0.000377
      7.25848      1.89089      2.06688         0.005860      0.006860     -0.002880
      9.91566      1.64847      1.89617         0.010595      0.001959     -0.001716
     10.18894      3.49953      4.63220         0.005688     -0.001889     -0.003569
      5.66418      0.49726      4.39016        -0.008841      0.002046      0.005226
      8.42277      4.88944      2.05614        -0.010532      0.002427      0.002883
      5.80362      4.22725      1.60523         0.006259     -0.002633      0.003591
      8.72069      1.17905      4.16348         0.014925     -0.002211      0.002905
      7.34394      3.73277      9.10950        -0.001825      0.003178      0.002434
      7.43704      1.89053      6.95293         0.007896     -0.002697     -0.002067
     10.09424      1.64698      6.78441         0.004674      0.000756      0.000881
     10.36450      3.49997      9.52238        -0.001888     -0.006510     -0.008754
      5.84062      0.49718      9.27679        -0.007249     -0.002395      0.006836
      8.59956      4.88884      6.94549        -0.001640      0.015111      0.001396
      5.98057      4.22627      6.49397         0.005027     -0.001241     -0.006353
      8.89746      1.18020      9.05164         0.011201     -0.003796     -0.004684
      7.52306      3.73524     13.99800         0.007725     -0.002327     -0.006970
      7.61525      1.89116     11.84200         0.005145      0.002694     -0.002046
     10.27232      1.64686     11.67259         0.013025      0.004917     -0.002211
     10.54399      3.50104     14.40976        -0.004348     -0.005593     -0.009477
      6.01906      0.49844     14.16673        -0.008511     -0.006690      0.007451
      8.77768      4.88965     11.83231        -0.007818      0.006347      0.002999
      6.15823      4.22693     11.38202         0.010536     -0.004689     -0.003292
      9.07571      1.18096     13.94005         0.011873     -0.003085      0.002456
      7.16488      9.11234      4.22324         0.006125     -0.001366      0.002042
      7.25767      7.27317      2.07084         0.004250      0.008762     -0.007062
      9.91324      7.04906      1.89360         0.009247      0.003328     -0.002680
     10.18370      8.88813      4.62912         0.009422     -0.001743     -0.006349
      5.66921      5.88912      4.38874        -0.010310     -0.005309      0.008613
      8.41726     10.27363      2.05724        -0.009709      0.004100      0.004801
      5.79900      9.60971      1.60567         0.013888      0.002624      0.001525
      8.72604      6.55170      4.16324         0.007986     -0.003153      0.001739
      7.34241      9.11264      9.11208         0.007271     -0.002418     -0.001235
      7.43372      7.27258      6.96039         0.008902      0.008886     -0.008057
     10.08968      7.04950      6.78256         0.005677     -0.000254     -0.000219
     10.36157      8.88858      9.51706         0.003308     -0.008085     -0.007593
      5.84641      5.88833      9.27587        -0.009669     -0.003080      0.005123
      8.59572     10.27242      6.94628        -0.007742     -0.001758      0.001414
      5.97791      9.60949      6.49299         0.007289      0.004694     -0.001347
      8.90295      6.55184      9.05214         0.013098     -0.002850      0.001239
      7.51875      9.11224     14.00109         0.006068     -0.000090     -0.000550
      7.61277      7.27362     11.84793         0.008796      0.000931     -0.007003
     10.26871      7.04947     11.66970         0.005104      0.000950      0.001629
     10.53755      8.88916     14.40656         0.008353     -0.009313     -0.008314
      6.02498      5.88960     14.16486        -0.007491      0.000699      0.001938
      8.77297     10.27283     11.83501        -0.010124      0.006950      0.008821
      6.15509      9.60965     11.38176         0.007066      0.003597      0.000619
      9.08174      6.55180     13.93951         0.008684     -0.004249     -0.001776
      7.16830     14.51481      4.22651         0.012496     -0.003859     -0.002438
      7.26075     12.66209      2.07621        -0.001431      0.005105     -0.008782
      9.91504     12.42891      1.89107        -0.001064     -0.002716     -0.001140
     10.18606     14.27063      4.62382         0.006649     -0.001346     -0.001980
      5.67387     11.27216      4.38619        -0.007749     -0.007058      0.003462
      8.41178     15.66468      2.05873        -0.007444      0.001843      0.006574
      5.79371     14.98215      1.60555         0.010607      0.003714     -0.005139
      8.72926     11.93490      4.16350         0.011678      0.004777     -0.000049
      7.34479     14.51352      9.11494         0.009490     -0.001261     -0.001582
      7.44008     12.66101      6.96382        -0.004268      0.004649     -0.009887
     10.09396     12.42667      6.77966         0.007893      0.002132     -0.006903
     10.36246     14.27094      9.51344         0.004798     -0.007394     -0.003379
      5.85199     11.27235      9.27479        -0.010667     -0.003887      0.003661
      8.59020     15.66346      6.94830        -0.009581      0.006416      0.007784
      5.97200     14.98140      6.49392         0.011630      0.002708      0.003029
      8.90765     11.93452      9.05170         0.005751      0.002270      0.003923
      7.52332     14.51492     14.00318         0.002553      0.001155      0.002313
      7.61810     12.66254     11.85088         0.005290      0.003427     -0.003458
     10.27266     12.42654     11.66822        -0.005174     -0.003012     -0.000139
     10.54094     14.27134     14.39953         0.007368      0.000542     -0.002114
      6.02856     11.27283     14.16386        -0.001361     -0.013893      0.000370
      8.76830     15.66458     11.83672        -0.008535     -0.002007      0.004910
      6.14994     14.98356     11.38218         0.015149      0.001966      0.003543
      9.08443     11.93566     13.94037         0.005182      0.001072     -0.007130
     11.48991      4.35876      5.12393         0.003087     -0.005763     -0.003042
      2.88240      1.03299      2.33943        -0.004118     -0.006923      0.002068
     11.66646      4.35828     10.01197         0.008190     -0.000835      0.003959
      3.06016      1.03235      7.22743        -0.001259     -0.006935      0.003504
     11.84543      4.35960     14.90037         0.001748     -0.002969      0.001371
      3.23854      1.03308     12.11612        -0.008991     -0.002872      0.003364
     11.48801      9.74180      5.12326        -0.008606     -0.001543     -0.000137
      2.88680      6.41972      2.33802        -0.003940     -0.001391     -0.001211
     11.66548      9.74196     10.01205        -0.002704      0.002896     -0.000678
      3.06335      6.41936      7.22690        -0.006317      0.002373      0.002172
     11.84198      9.74238     14.90079        -0.005813     -0.004125      0.004326
      3.24226      6.41987     12.11417        -0.006446      0.001532     -0.001715
     11.48421     15.12883      5.12547        -0.010198      0.003586      0.003813
      2.88786     11.80366      2.33801         0.007646     -0.000441      0.001216
     11.66105     15.12904     10.01360        -0.005101      0.007552      0.003110
      3.06673     11.80231      7.22648         0.001035      0.003096      0.000394
     11.83881     15.12960     14.90166        -0.001984      0.008264      0.004181
      3.24416     11.80318     12.11484         0.004141      0.004988     -0.004157
      5.81513      4.35875      4.89622         0.001960     -0.004806     -0.003130
      8.55721      1.03297      2.56716        -0.006401     -0.006904      0.004067
      5.99166      4.35830      9.78423         0.007713     -0.001367      0.003278
      8.73500      1.03240      7.45517        -0.003107     -0.008865      0.004893
      6.17064      4.35959     14.67261         0.001530     -0.002879      0.000429
      8.91332      1.03311     12.34387        -0.008968     -0.003108      0.004394
      5.81321      9.74180      4.89548        -0.009196     -0.000962     -0.000260
      8.56158      6.41969      2.56576        -0.003750     -0.000849     -0.000316
      5.99067      9.74199      9.78430        -0.002235      0.002090     -0.001685
      8.73816      6.41935      7.45463        -0.005690      0.002705      0.002280
      6.16719      9.74238     14.67305        -0.006111     -0.003910      0.003797
      8.91704      6.41988     12.34194        -0.006814      0.001941      0.000304
      5.80938     15.12884      4.89775        -0.009786      0.003104      0.003143
      8.56268     11.80362      2.56580         0.007160      0.000196      0.000894
      5.98625     15.12905      9.78587        -0.004713      0.007241      0.002758
      8.74151     11.80230      7.45423         0.001785      0.003839      0.000325
      6.16400     15.12962     14.67396        -0.000773      0.007371      0.003580
      8.91899     11.80321     12.34257         0.003383      0.003563     -0.003227
 -----------------------------------------------------------------------------------
    total drift:                               -0.087708     -0.002287     -4.214788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15671695 eV

  energy  without entropy=    -2068.15671695  energy(sigma->0) =    -2068.15671695

 d Force = 0.7187705E-03[ 0.443E-03, 0.994E-03]  d Energy = 0.1018136E-02-0.299E-03
 d Force =-0.2273333E+01[-0.228E+01,-0.227E+01]  d Ewald  =-0.8770963E+01 0.650E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8699: real time      2.8715


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001018  1 .order   -0.000896   -0.001403   -0.000390
  (g-gl).g = 0.306E-02      g.g   = 0.320E-02  gl.gl    = 0.573E-02
 g(Force)  = 0.247E-02   g(Stress)= 0.734E-03 ortho     =-0.193E-05
 gamma     =   0.53423
 trial     =   0.43818
 opt step  =   0.60680  (harmonic =   0.60680) maximal distance =0.00116208
 next E    = -2068.156670   (d E  =  -0.00097)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.1303
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      23598.55 KBytes
  max/ min on nodes  :       5899.77       5899.55

    ORTHCH:  cpu time      1.0636: real time      1.0642
     LOOP+:  cpu time     89.4764: real time     89.6879


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1250: real time      1.1256
    SETDIJ:  cpu time      1.7424: real time      1.7434
     EDDAV:  cpu time     13.3562: real time     13.3662
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.3823: real time      0.3828
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.6090: real time     16.6211

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.3341673E-03  (-0.4012501E-02)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4183601 magnetization     100.9660405

 Broyden mixing:
  rms(total) = 0.11740E-01    rms(broyden)= 0.11683E-01
  rms(prec ) = 0.12169E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.48407605
  Ewald energy   TEWEN  =    -59978.25731349
  -Hartree energ DENC   =    -29185.28479504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.08769298
  PAW double counting   =    190178.46462076  -191053.36108797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7965.59220433
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15697648 eV

  energy without entropy =    -2068.15697648  energy(sigma->0) =    -2068.15697648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1333: real time      1.1446
    SETDIJ:  cpu time      1.7572: real time      1.7580
    EDDIAG:  cpu time      2.4903: real time      2.4917
  RMM-DIIS:  cpu time      8.4170: real time      8.4243
    ORTHCH:  cpu time      0.7617: real time      0.7617
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3628: real time      0.3635
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     14.9243: real time     14.9460

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2341784E-03  (-0.9720744E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4107823 magnetization     100.9677600

 Broyden mixing:
  rms(total) = 0.10145E-01    rms(broyden)= 0.10089E-01
  rms(prec ) = 0.10345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4470
  0.4470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.48407605
  Ewald energy   TEWEN  =    -59978.25731349
  -Hartree energ DENC   =    -29186.90314133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20731338
  PAW double counting   =    190177.42804395  -191052.32892475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7964.08883068
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15674230 eV

  energy without entropy =    -2068.15674230  energy(sigma->0) =    -2068.15674230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1218: real time      1.1376
    SETDIJ:  cpu time      1.7521: real time      1.7530
    EDDIAG:  cpu time      2.4781: real time      2.4797
  RMM-DIIS:  cpu time      6.3227: real time      6.3277
    ORTHCH:  cpu time      0.7950: real time      0.7957
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     12.4702: real time     12.4941

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.9848514E-04  (-0.2524578E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4107823 magnetization     100.9677600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.48407605
  Ewald energy   TEWEN  =    -59978.25731349
  -Hartree energ DENC   =    -29187.27775425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.22982964
  PAW double counting   =    190176.48662870  -191051.37331730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.75102470
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15684079 eV

  energy without entropy =    -2068.15684079  energy(sigma->0) =    -2068.15684079


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7296       2 -54.7328       3 -54.7280       4 -54.7333       5 -54.7291
       6 -54.7312       7 -54.7277       8 -54.7270       9 -54.7272      10 -54.7280
      11 -54.7268      12 -54.7272      13 -54.7334      14 -54.7293      15 -54.7314
      16 -54.7292      17 -54.7328      18 -54.7284      19 -54.7296      20 -54.7328
      21 -54.7279      22 -54.7333      23 -54.7292      24 -54.7312      25 -54.7277
      26 -54.7270      27 -54.7272      28 -54.7280      29 -54.7268      30 -54.7271
      31 -54.7333      32 -54.7294      33 -54.7314      34 -54.7292      35 -54.7327
      36 -54.7283      37 -76.9980      38 -76.9835      39 -77.0092      40 -76.9787
      41 -77.2774      42 -77.2709      43 -76.9138      44 -76.9099      45 -76.9973
      46 -76.9854      47 -77.0102      48 -76.9784      49 -77.2764      50 -77.2734
      51 -76.9120      52 -76.9109      53 -76.9970      54 -76.9850      55 -77.0101
      56 -76.9788      57 -77.2758      58 -77.2715      59 -76.9111      60 -76.9099
      61 -77.0027      62 -76.9817      63 -77.0005      64 -76.9804      65 -77.2658
      66 -77.2659      67 -76.9073      68 -76.9102      69 -77.0006      70 -76.9792
      71 -77.0018      72 -76.9819      73 -77.2668      74 -77.2662      75 -76.9103
      76 -76.9077      77 -77.0018      78 -76.9809      79 -77.0028      80 -76.9791
      81 -77.2667      82 -77.2653      83 -76.9099      84 -76.9102      85 -77.0100
      86 -76.9783      87 -76.9968      88 -76.9852      89 -77.2713      90 -77.2762
      91 -76.9109      92 -76.9111      93 -77.0093      94 -76.9787      95 -76.9971
      96 -76.9836      97 -77.2705      98 -77.2760      99 -76.9096     100 -76.9139
     101 -77.0102     102 -76.9779     103 -76.9975     104 -76.9852     105 -77.2737
     106 -77.2776     107 -76.9095     108 -76.9124     109 -76.9978     110 -76.9834
     111 -77.0094     112 -76.9786     113 -77.2776     114 -77.2710     115 -76.9138
     116 -76.9099     117 -76.9975     118 -76.9855     119 -77.0102     120 -76.9786
     121 -77.2763     122 -77.2734     123 -76.9121     124 -76.9109     125 -76.9967
     126 -76.9848     127 -77.0100     128 -76.9788     129 -77.2757     130 -77.2717
     131 -76.9114     132 -76.9099     133 -77.0028     134 -76.9816     135 -77.0004
     136 -76.9806     137 -77.2654     138 -77.2663     139 -76.9074     140 -76.9101
     141 -77.0004     142 -76.9791     143 -77.0016     144 -76.9819     145 -77.2666
     146 -77.2663     147 -76.9102     148 -76.9078     149 -77.0016     150 -76.9810
     151 -77.0023     152 -76.9791     153 -77.2664     154 -77.2652     155 -76.9101
     156 -76.9098     157 -77.0099     158 -76.9784     159 -76.9966     160 -76.9851
     161 -77.2713     162 -77.2762     163 -76.9108     164 -76.9108     165 -77.0090
     166 -76.9786     167 -76.9969     168 -76.9831     169 -77.2704     170 -77.2757
     171 -76.9098     172 -76.9138     173 -77.0102     174 -76.9779     175 -76.9976
     176 -76.9851     177 -77.2736     178 -77.2775     179 -76.9094     180 -76.9125
     181 -89.9484     182 -89.9529     183 -89.9472     184 -89.9549     185 -89.9460
     186 -89.9527     187 -89.9507     188 -89.9493     189 -89.9491     190 -89.9497
     191 -89.9496     192 -89.9509     193 -89.9530     194 -89.9470     195 -89.9527
     196 -89.9461     197 -89.9549     198 -89.9483     199 -89.9484     200 -89.9528
     201 -89.9474     202 -89.9550     203 -89.9461     204 -89.9527     205 -89.9507
     206 -89.9492     207 -89.9495     208 -89.9499     209 -89.9497     210 -89.9507
     211 -89.9530     212 -89.9470     213 -89.9527     214 -89.9459     215 -89.9551
     216 -89.9484



 E-fermi :   1.2035     XC(G=0): -10.2923     alpha+bet : -9.3055

 Fermi energy:         1.2034870551

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7207      1.00000
      2     -19.5694      1.00000
      3     -19.5655      1.00000
      4     -19.5502      1.00000
      5     -19.5500      1.00000
      6     -19.4757      1.00000
      7     -19.4757      1.00000
      8     -19.4255      1.00000
      9     -19.4249      1.00000
     10     -19.4216      1.00000
     11     -19.4207      1.00000
     12     -19.4196      1.00000
     13     -19.4195      1.00000
     14     -19.4026      1.00000
     15     -19.4025      1.00000
     16     -19.3983      1.00000
     17     -19.3981      1.00000
     18     -19.3590      1.00000
     19     -19.3589      1.00000
     20     -19.3354      1.00000
     21     -19.3353      1.00000
     22     -19.3302      1.00000
     23     -19.3301      1.00000
     24     -19.2976      1.00000
     25     -19.2976      1.00000
     26     -19.2942      1.00000
     27     -19.2942      1.00000
     28     -19.2778      1.00000
     29     -19.2741      1.00000
     30     -19.2733      1.00000
     31     -19.2728      1.00000
     32     -19.2577      1.00000
     33     -19.2573      1.00000
     34     -19.2538      1.00000
     35     -19.2529      1.00000
     36     -19.2090      1.00000
     37     -18.3826      1.00000
     38     -18.3799      1.00000
     39     -18.3785      1.00000
     40     -18.3784      1.00000
     41     -18.3773      1.00000
     42     -18.3765      1.00000
     43     -18.3138      1.00000
     44     -18.3099      1.00000
     45     -18.3099      1.00000
     46     -18.3066      1.00000
     47     -18.3066      1.00000
     48     -18.3035      1.00000
     49     -18.3035      1.00000
     50     -18.2999      1.00000
     51     -18.2998      1.00000
     52     -18.2812      1.00000
     53     -18.2812      1.00000
     54     -18.2794      1.00000
     55     -18.2794      1.00000
     56     -18.2660      1.00000
     57     -18.2657      1.00000
     58     -18.2406      1.00000
     59     -18.2406      1.00000
     60     -18.2315      1.00000
     61     -18.2312      1.00000
     62     -18.2311      1.00000
     63     -18.2307      1.00000
     64     -18.1889      1.00000
     65     -18.1888      1.00000
     66     -18.1683      1.00000
     67     -18.1682      1.00000
     68     -18.1338      1.00000
     69     -18.1330      1.00000
     70     -18.1030      1.00000
     71     -18.1026      1.00000
     72     -18.1001      1.00000
     73     -18.1000      1.00000
     74     -18.0755      1.00000
     75     -18.0754      1.00000
     76     -18.0749      1.00000
     77     -18.0748      1.00000
     78     -18.0637      1.00000
     79     -18.0472      1.00000
     80     -18.0395      1.00000
     81     -18.0390      1.00000
     82     -18.0322      1.00000
     83     -18.0322      1.00000
     84     -18.0280      1.00000
     85     -18.0271      1.00000
     86     -18.0198      1.00000
     87     -18.0195      1.00000
     88     -18.0175      1.00000
     89     -18.0173      1.00000
     90     -18.0129      1.00000
     91     -18.0128      1.00000
     92     -18.0103      1.00000
     93     -18.0103      1.00000
     94     -18.0069      1.00000
     95     -18.0069      1.00000
     96     -18.0021      1.00000
     97     -18.0020      1.00000
     98     -17.9971      1.00000
     99     -17.9967      1.00000
    100     -17.9965      1.00000
    101     -17.9962      1.00000
    102     -17.9950      1.00000
    103     -17.9896      1.00000
    104     -17.9896      1.00000
    105     -17.9861      1.00000
    106     -17.9859      1.00000
    107     -17.9858      1.00000
    108     -17.9858      1.00000
    109     -17.9830      1.00000
    110     -17.9830      1.00000
    111     -17.9811      1.00000
    112     -17.9810      1.00000
    113     -17.9697      1.00000
    114     -17.9670      1.00000
    115     -17.9625      1.00000
    116     -17.9622      1.00000
    117     -17.9620      1.00000
    118     -17.9619      1.00000
    119     -17.9438      1.00000
    120     -17.9437      1.00000
    121     -17.9410      1.00000
    122     -17.9410      1.00000
    123     -17.9400      1.00000
    124     -17.9398      1.00000
    125     -17.9352      1.00000
    126     -17.9352      1.00000
    127     -17.9327      1.00000
    128     -17.9325      1.00000
    129     -17.9319      1.00000
    130     -17.9310      1.00000
    131     -17.9303      1.00000
    132     -17.9303      1.00000
    133     -17.9207      1.00000
    134     -17.9198      1.00000
    135     -17.9162      1.00000
    136     -17.9112      1.00000
    137     -17.9112      1.00000
    138     -17.9100      1.00000
    139     -17.9100      1.00000
    140     -17.9045      1.00000
    141     -17.9044      1.00000
    142     -17.8991      1.00000
    143     -17.8989      1.00000
    144     -17.8645      1.00000
    145      -6.9107      1.00000
    146      -6.9105      1.00000
    147      -6.8530      1.00000
    148      -6.8525      1.00000
    149      -6.8518      1.00000
    150      -6.8476      1.00000
    151      -6.8476      1.00000
    152      -6.7922      1.00000
    153      -6.7914      1.00000
    154      -6.7906      1.00000
    155      -6.7904      1.00000
    156      -6.7591      1.00000
    157      -6.7590      1.00000
    158      -6.7440      1.00000
    159      -6.7440      1.00000
    160      -6.7408      1.00000
    161      -6.7407      1.00000
    162      -6.7362      1.00000
    163      -6.7358      1.00000
    164      -6.7354      1.00000
    165      -6.7346      1.00000
    166      -6.7269      1.00000
    167      -6.7230      1.00000
    168      -6.7050      1.00000
    169      -6.6905      1.00000
    170      -6.6904      1.00000
    171      -6.6891      1.00000
    172      -6.6890      1.00000
    173      -6.6793      1.00000
    174      -6.6792      1.00000
    175      -6.6025      1.00000
    176      -6.6024      1.00000
    177      -6.5969      1.00000
    178      -6.5967      1.00000
    179      -6.5931      1.00000
    180      -6.5929      1.00000
    181      -5.7152      1.00000
    182      -5.7152      1.00000
    183      -5.7136      1.00000
    184      -5.7136      1.00000
    185      -5.6368      1.00000
    186      -5.6348      1.00000
    187      -5.5863      1.00000
    188      -5.5862      1.00000
    189      -5.5832      1.00000
    190      -5.5825      1.00000
    191      -5.5505      1.00000
    192      -5.5505      1.00000
    193      -5.5035      1.00000
    194      -5.5035      1.00000
    195      -5.4986      1.00000
    196      -5.4985      1.00000
    197      -5.4929      1.00000
    198      -5.4925      1.00000
    199      -5.4868      1.00000
    200      -5.4862      1.00000
    201      -5.4589      1.00000
    202      -5.4588      1.00000
    203      -5.4533      1.00000
    204      -5.4533      1.00000
    205      -5.4498      1.00000
    206      -5.4498      1.00000
    207      -5.4497      1.00000
    208      -5.4497      1.00000
    209      -5.4493      1.00000
    210      -5.4481      1.00000
    211      -5.4478      1.00000
    212      -5.4454      1.00000
    213      -5.4441      1.00000
    214      -5.4286      1.00000
    215      -5.4282      1.00000
    216      -5.4281      1.00000
    217      -5.4281      1.00000
    218      -5.4273      1.00000
    219      -5.4264      1.00000
    220      -5.3970      1.00000
    221      -5.3857      1.00000
    222      -5.3857      1.00000
    223      -5.3853      1.00000
    224      -5.3853      1.00000
    225      -5.3577      1.00000
    226      -5.3576      1.00000
    227      -5.3312      1.00000
    228      -5.3308      1.00000
    229      -5.3283      1.00000
    230      -5.3279      1.00000
    231      -5.3233      1.00000
    232      -5.3160      1.00000
    233      -5.2235      1.00000
    234      -5.2183      1.00000
    235      -5.2181      1.00000
    236      -5.2103      1.00000
    237      -5.2096      1.00000
    238      -5.1974      1.00000
    239      -5.1972      1.00000
    240      -5.1947      1.00000
    241      -5.1946      1.00000
    242      -5.1480      1.00000
    243      -5.1479      1.00000
    244      -5.1421      1.00000
    245      -5.1420      1.00000
    246      -5.1283      1.00000
    247      -5.1283      1.00000
    248      -5.1183      1.00000
    249      -5.1182      1.00000
    250      -5.1103      1.00000
    251      -5.1008      1.00000
    252      -5.1003      1.00000
    253      -5.0764      1.00000
    254      -5.0757      1.00000
    255      -5.0517      1.00000
    256      -5.0516      1.00000
    257      -5.0403      1.00000
    258      -5.0402      1.00000
    259      -5.0198      1.00000
    260      -5.0198      1.00000
    261      -5.0004      1.00000
    262      -5.0004      1.00000
    263      -4.9941      1.00000
    264      -4.9894      1.00000
    265      -4.9891      1.00000
    266      -4.9798      1.00000
    267      -4.9796      1.00000
    268      -4.9605      1.00000
    269      -4.9600      1.00000
    270      -4.9167      1.00000
    271      -4.9166      1.00000
    272      -4.9114      1.00000
    273      -4.9114      1.00000
    274      -4.9018      1.00000
    275      -4.9016      1.00000
    276      -4.8994      1.00000
    277      -4.8987      1.00000
    278      -4.8938      1.00000
    279      -4.8936      1.00000
    280      -4.8917      1.00000
    281      -4.8867      1.00000
    282      -4.8590      1.00000
    283      -4.8583      1.00000
    284      -4.7552      1.00000
    285      -4.7526      1.00000
    286      -4.7525      1.00000
    287      -4.7473      1.00000
    288      -4.7472      1.00000
    289      -4.6458      1.00000
    290      -4.6452      1.00000
    291      -4.6433      1.00000
    292      -4.6432      1.00000
    293      -4.5965      1.00000
    294      -4.5965      1.00000
    295      -4.5962      1.00000
    296      -4.5962      1.00000
    297      -4.5596      1.00000
    298      -4.5542      1.00000
    299      -4.5284      1.00000
    300      -4.5283      1.00000
    301      -4.5252      1.00000
    302      -4.5252      1.00000
    303      -4.5224      1.00000
    304      -4.5219      1.00000
    305      -4.5184      1.00000
    306      -4.5180      1.00000
    307      -4.4870      1.00000
    308      -4.4870      1.00000
    309      -4.4849      1.00000
    310      -4.4848      1.00000
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 Fermi energy:         1.2034870551

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4846      1.00000
      2     -19.3296      1.00000
      3     -19.3249      1.00000
      4     -19.3120      1.00000
      5     -19.3117      1.00000
      6     -19.2335      1.00000
      7     -19.2335      1.00000
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    594       2.6674      0.00000
    595       2.6731      0.00000
    596       2.6737      0.00000
    597       2.6944      0.00000
    598       2.6953      0.00000
    599       2.6953      0.00000
    600       2.6984      0.00000
    601       2.6985      0.00000
    602       2.7000      0.00000
    603       2.7001      0.00000
    604       2.7004      0.00000
    605       2.7005      0.00000
    606       2.7017      0.00000
    607       2.7017      0.00000
    608       2.7309      0.00000
    609       2.7309      0.00000
    610       2.7434      0.00000
    611       2.7435      0.00000
    612       2.7516      0.00000
    613       2.7684      0.00000
    614       2.7684      0.00000
    615       2.7802      0.00000
    616       2.7803      0.00000
    617       2.7826      0.00000
    618       2.7827      0.00000
    619       2.8753      0.00000
    620       2.8754      0.00000
    621       2.8757      0.00000
    622       2.8757      0.00000
    623       2.9061      0.00000
    624       2.9062      0.00000
    625       2.9367      0.00000
    626       2.9369      0.00000
    627       2.9370      0.00000
    628       2.9375      0.00000
    629       2.9393      0.00000
    630       2.9396      0.00000
    631       2.9444      0.00000
    632       2.9971      0.00000
    633       2.9971      0.00000
    634       3.0008      0.00000
    635       3.0009      0.00000
    636       3.0071      0.00000
    637       3.0073      0.00000
    638       3.0107      0.00000
    639       3.0107      0.00000
    640       3.0109      0.00000
    641       3.0110      0.00000
    642       3.0228      0.00000
    643       3.0229      0.00000
    644       3.0322      0.00000
    645       3.0384      0.00000
    646       3.0975      0.00000
    647       3.1461      0.00000
    648       3.1462      0.00000
    649       3.2114      0.00000
    650       3.2786      0.00000
    651       3.2791      0.00000
    652       3.2837      0.00000
    653       3.2901      0.00000
    654       3.3060      0.00000
    655       3.3060      0.00000
    656       3.3092      0.00000
    657       3.3093      0.00000
    658       3.3126      0.00000
    659       3.3127      0.00000
    660       3.3691      0.00000
    661       3.3691      0.00000
    662       3.3723      0.00000
    663       3.3724      0.00000
    664       3.3732      0.00000
    665       3.3732      0.00000
    666       3.3749      0.00000
    667       3.3750      0.00000
    668       3.3756      0.00000
    669       3.3756      0.00000
    670       3.3916      0.00000
    671       3.4100      0.00000
    672       3.4103      0.00000
    673       3.4163      0.00000
    674       3.4164      0.00000
    675       3.4217      0.00000
    676       3.4217      0.00000
    677       3.4419      0.00000
    678       3.4420      0.00000
    679       3.4424      0.00000
    680       3.4425      0.00000
    681       3.4455      0.00000
    682       3.4474      0.00000
    683       3.4518      0.00000
    684       3.4545      0.00000
    685       3.4553      0.00000
    686       3.4554      0.00000
    687       3.4564      0.00000
    688       3.4689      0.00000
    689       3.4691      0.00000
    690       3.4738      0.00000
    691       3.4738      0.00000
    692       3.4783      0.00000
    693       3.4784      0.00000
    694       3.5237      0.00000
    695       3.5251      0.00000
    696       3.5283      0.00000
    697       3.5553      0.00000
    698       3.5553      0.00000
    699       3.5570      0.00000
    700       3.5571      0.00000
    701       3.5638      0.00000
    702       3.5639      0.00000
    703       3.5812      0.00000
    704       3.5820      0.00000
    705       3.5824      0.00000
    706       3.5830      0.00000
    707       3.5897      0.00000
    708       3.5899      0.00000
    709       3.6089      0.00000
    710       3.6090      0.00000
    711       3.6096      0.00000
    712       3.6097      0.00000
    713       3.6244      0.00000
    714       3.6247      0.00000
    715       3.6826      0.00000
    716       3.6831      0.00000
    717       3.6831      0.00000
    718       3.6836      0.00000
    719       3.7012      0.00000
    720       3.7013      0.00000
    721       3.7053      0.00000
    722       3.7053      0.00000
    723       3.7062      0.00000
    724       3.7063      0.00000
    725       3.7428      0.00000
    726       3.7428      0.00000
    727       3.7550      0.00000
    728       3.7553      0.00000
    729       3.7554      0.00000
    730       3.7560      0.00000
    731       3.7626      0.00000
    732       3.7626      0.00000
    733       3.7668      0.00000
    734       3.7669      0.00000
    735       3.7726      0.00000
    736       3.7727      0.00000
    737       3.7771      0.00000
    738       3.7772      0.00000
    739       3.8103      0.00000
    740       3.8103      0.00000
    741       3.8166      0.00000
    742       3.8170      0.00000
    743       3.8173      0.00000
    744       3.8174      0.00000
    745       3.8231      0.00000
    746       3.8231      0.00000
    747       3.8272      0.00000
    748       3.8272      0.00000
    749       3.8604      0.00000
    750       3.8607      0.00000
    751       3.9087      0.00000
    752       3.9092      0.00000
    753       3.9107      0.00000
    754       3.9126      0.00000
    755       3.9130      0.00000
    756       3.9716      0.00000
    757       6.9800      0.00000
    758       8.0314      0.00000
    759       8.0342      0.00000
    760       8.1263      0.00000
    761       8.1272      0.00000
    762       8.7419      0.00000
    763       8.7419      0.00000
    764       8.9291      0.00000
    765       8.9300      0.00000
    766       8.9319      0.00000
    767       8.9331      0.00000
    768       9.2034      0.00000
    769       9.2035      0.00000
    770       9.3729      0.00000
    771       9.3729      0.00000
    772       9.3761      0.00000
    773       9.3762      0.00000
    774       9.5261      0.00000
    775       9.5261      0.00000
    776       9.7255      0.00000
    777       9.7256      0.00000
    778       9.7280      0.00000
    779       9.7281      0.00000
    780       9.9383      0.00000
    781       9.9384      0.00000
    782       9.9410      0.00000
    783       9.9410      0.00000
    784      10.0383      0.00000
    785      10.0438      0.00000
    786      10.0774      0.00000
    787      10.0777      0.00000
    788      10.2492      0.00000
    789      10.2505      0.00000
    790      10.2527      0.00000
    791      10.2530      0.00000
    792      10.5549      0.00000
    793      10.5552      0.00000
    794      10.5622      0.00000
    795      10.5623      0.00000
    796      10.9187      0.00000
    797      10.9188      0.00000
    798      10.9194      0.00000
    799      10.9195      0.00000
    800      10.9359      0.00000
    801      11.0245      0.00000
    802      11.0249      0.00000
    803      11.0396      0.00000
    804      11.0406      0.00000
    805      11.0419      0.00000
    806      11.0422      0.00000
    807      11.0489      0.00000
    808      11.0490      0.00000
    809      11.0580      0.00000
    810      11.0581      0.00000
    811      11.0821      0.00000
    812      11.0821      0.00000
    813      11.0929      0.00000
    814      11.0930      0.00000
    815      11.1086      0.00000
    816      11.1147      0.00000
    817      11.1432      0.00000
    818      11.1436      0.00000
    819      11.2657      0.00000
    820      11.2664      0.00000
    821      11.2821      0.00000
    822      11.2830      0.00000
    823      11.3021      0.00000
    824      11.3312      0.00000
    825      11.3313      0.00000
    826      11.3740      0.00000
    827      11.3741      0.00000
    828      11.3770      0.00000
    829      11.3771      0.00000
    830      11.3829      0.00000
    831      11.3829      0.00000
    832      11.4264      0.00000
    833      11.4267      0.00000
    834      11.4334      0.00000
    835      11.4336      0.00000
    836      11.5572      0.00000
    837      11.5573      0.00000
    838      11.5901      0.00000
    839      11.5942      0.00000
    840      11.6394      0.00000
    841      11.6395      0.00000
    842      11.6429      0.00000
    843      11.6430      0.00000
    844      11.6656      0.00000
    845      11.6657      0.00000
    846      11.6727      0.00000
    847      11.6731      0.00000
    848      11.6741      0.00000
    849      11.6745      0.00000
    850      11.7320      0.00000
    851      11.7320      0.00000
    852      11.7517      0.00000
    853      11.7526      0.00000
    854      11.7889      0.00000
    855      11.7890      0.00000
    856      11.7891      0.00000
    857      11.7915      0.00000
    858      11.7915      0.00000
    859      11.8193      0.00000
    860      11.8280      0.00000
    861      11.8479      0.00000
    862      11.8484      0.00000
    863      11.8572      0.00000
    864      11.8578      0.00000
    865      11.8583      0.00000
    866      11.8587      0.00000
    867      11.9152      0.00000
    868      11.9155      0.00000
    869      11.9203      0.00000
    870      11.9211      0.00000
    871      11.9942      0.00000
    872      11.9971      0.00000
    873      11.9975      0.00000
    874      12.0384      0.00000
    875      12.0461      0.00000
    876      12.1864      0.00000
    877      12.2108      0.00000
    878      12.2122      0.00000
    879      12.2171      0.00000
    880      12.2172      0.00000
    881      12.2186      0.00000
    882      12.2187      0.00000
    883      12.2251      0.00000
    884      12.2261      0.00000
    885      12.2762      0.00000
    886      12.2763      0.00000
    887      12.4063      0.00000
    888      12.4899      0.00000
    889      12.4900      0.00000
    890      12.5170      0.00000
    891      12.5199      0.00000
    892      12.5453      0.00000
    893      12.5493      0.00000
    894      12.5526      0.00000
    895      12.5659      0.00000
    896      12.6134      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.694  -0.065  -0.100  -0.048  -0.150 -11.084  -0.063  -0.097
 -0.065 -10.968   0.035  -0.123  -0.025  -0.063 -11.349   0.034
 -0.100   0.035 -10.511   0.040   0.140  -0.097   0.034 -10.908
 -0.048  -0.123   0.040 -10.718   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.660  -0.145  -0.024   0.135
-11.084  -0.063  -0.097  -0.047  -0.145 -11.437  -0.061  -0.093
 -0.063 -11.349   0.034  -0.119  -0.024  -0.061 -11.693   0.033
 -0.097   0.034 -10.908   0.039   0.135  -0.093   0.033 -11.266
 -0.047  -0.119   0.039 -11.107   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.052  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.029   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.029   0.222   0.105   0.095  -8.201   0.028   0.215
  0.029  -7.554  -0.031   0.004   0.024   0.028  -8.055  -0.030
  0.222  -0.031  -7.891  -0.008  -0.234   0.215  -0.030  -8.382
  0.105   0.004  -0.008  -7.599  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.234  -0.125  -7.714   0.092   0.024  -0.227
 -8.201   0.028   0.215   0.102   0.092  -8.655   0.027   0.207
  0.028  -8.055  -0.030   0.004   0.024   0.027  -8.513  -0.029
  0.215  -0.030  -8.382  -0.007  -0.227   0.207  -0.029  -8.831
  0.102   0.004  -0.007  -8.099  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.209   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.955  -0.287   2.059  -1.576   1.820  -9.301   0.344  -1.312   1.887  -1.206  -0.689   0.114  -0.707  -0.182  -0.975   0.108
 -0.287  10.832   0.344   0.035  -1.919   0.342  -8.526  -0.400   0.038   1.999   0.189  -0.036   0.787  -0.289  -0.032  -0.116
  2.059   0.344   9.188  -2.108  -2.456  -1.310  -0.401  -8.240   1.797   1.627   0.094  -0.065   0.003  -1.298  -0.124   0.011
 -1.576   0.035  -2.108  10.098   0.550   1.889   0.036   1.794  -8.001  -0.834  -0.495   0.046   0.033   0.516   0.744  -0.006
  1.820  -1.919  -2.456   0.550   9.926  -1.207   1.996   1.632  -0.831  -8.390   0.705  -0.077  -1.038   0.223   0.260   0.164
 -9.301   0.342  -1.310   1.889  -1.207   8.915  -0.409   0.646  -2.200   0.691   0.737  -0.141   0.722   0.166   1.078  -0.107
  0.344  -8.526  -0.401   0.036   1.996  -0.409   7.540   0.466  -0.114  -2.093  -0.195   0.043  -0.823   0.310   0.045   0.130
 -1.312  -0.400  -8.240   1.794   1.632   0.646   0.466   8.478  -1.570  -0.880  -0.108   0.062   0.025   1.420   0.032  -0.013
  1.887   0.038   1.797  -8.001  -0.831  -2.200  -0.114  -1.570   7.198   1.124   0.538  -0.073  -0.021  -0.547  -0.805   0.003
 -1.206   1.999   1.627  -0.834  -8.390   0.691  -2.093  -0.880   1.124   8.092  -0.805   0.113   1.103  -0.196  -0.350  -0.183
 -0.689   0.189   0.094  -0.495   0.705   0.737  -0.195  -0.108   0.538  -0.805   3.297  -0.616   0.080   0.037  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.062  -0.073   0.113  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.707   0.787   0.003   0.033  -1.038   0.722  -0.823   0.025  -0.021   1.103   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.289  -1.298   0.516   0.223   0.166   0.310   1.420  -0.547  -0.196   0.037  -0.003  -0.023   0.511   0.065   0.004
 -0.975  -0.032  -0.124   0.744   0.260   1.078   0.045   0.032  -0.805  -0.350  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.006   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.047  -0.190   0.002   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.680  -0.020   2.712  -0.245   2.498  -5.093   0.044  -2.090   0.282  -1.987   0.011  -0.037  -0.318  -0.183  -0.193   0.035
 -0.020   9.221   0.067   0.176  -0.878   0.041  -6.245  -0.075  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.712   0.067   5.225  -1.983  -3.032  -2.096  -0.082  -3.205   1.637   2.328  -0.077  -0.024   0.024  -0.338  -0.217   0.006
 -0.245   0.176  -1.983   8.204  -0.114   0.287  -0.127   1.630  -5.446  -0.002  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.498  -0.878  -3.032  -0.114   6.949  -1.993   0.751   2.332   0.004  -4.504   0.053   0.067  -0.342   0.180  -0.039   0.023
 -5.093   0.041  -2.096   0.287  -1.993   3.244  -0.047   1.645  -0.244   1.573  -0.024   0.030   0.227   0.138   0.117  -0.025
  0.044  -6.245  -0.082  -0.127   0.751  -0.047   4.126   0.068   0.089  -0.611   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.090  -0.075  -3.205   1.630   2.332   1.645   0.068   1.769  -1.309  -1.831   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.282  -0.125   1.637  -5.446   0.004  -0.244   0.089  -1.309   3.524   0.015   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.987   0.756   2.328  -0.002  -4.504   1.573  -0.611  -1.831   0.015   2.781  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.276   0.180   0.138   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.039   0.117   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.007   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.314
    2        0.503   0.794   6.019   7.316
    3        0.503   0.793   6.018   7.314
    4        0.503   0.794   6.019   7.315
    5        0.503   0.793   6.018   7.314
    6        0.503   0.794   6.018   7.314
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.315
    9        0.503   0.793   6.018   7.314
   10        0.503   0.793   6.018   7.314
   11        0.503   0.793   6.018   7.314
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.019   7.316
   14        0.503   0.793   6.018   7.314
   15        0.503   0.794   6.018   7.314
   16        0.503   0.793   6.018   7.314
   17        0.503   0.794   6.019   7.316
   18        0.503   0.793   6.018   7.314
   19        0.503   0.793   6.018   7.315
   20        0.503   0.794   6.019   7.316
   21        0.503   0.793   6.018   7.314
   22        0.503   0.794   6.019   7.315
   23        0.503   0.793   6.018   7.314
   24        0.503   0.793   6.018   7.314
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.314
   27        0.503   0.793   6.018   7.314
   28        0.503   0.793   6.018   7.314
   29        0.503   0.793   6.018   7.314
   30        0.503   0.793   6.018   7.313
   31        0.503   0.794   6.019   7.316
   32        0.503   0.793   6.018   7.314
   33        0.503   0.794   6.018   7.314
   34        0.503   0.793   6.018   7.314
   35        0.503   0.794   6.019   7.316
   36        0.503   0.793   6.018   7.314
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.141
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.562   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.561   0.000   5.159
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.159
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.562   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.561   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.562   0.000   5.160
  107        1.598   3.561   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.562   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.561   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.159
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.562   0.000   5.159
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.561   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.562   0.000   5.160
  179        1.598   3.561   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.679
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.679
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.020   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.045 576.824 216.6531065.522



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.216   3.306
    3        0.021   0.069   3.217   3.306
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.307
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.217   3.307
   16        0.021   0.069   3.216   3.306
   17        0.021   0.069   3.216   3.306
   18        0.021   0.069   3.216   3.306
   19        0.021   0.069   3.216   3.306
   20        0.021   0.069   3.216   3.306
   21        0.021   0.069   3.217   3.306
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.217   3.306
   24        0.021   0.069   3.217   3.307
   25        0.021   0.069   3.216   3.306
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.216   3.306
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.217   3.307
   34        0.021   0.069   3.216   3.306
   35        0.021   0.069   3.216   3.306
   36        0.021   0.069   3.216   3.306
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.142
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.053
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.142
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.130   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.054
   83        0.012   0.130   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.142
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.142
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.142
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.142
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.130   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.054
  155        0.012   0.130   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.142
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.053
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.142
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.837 115.792 136.922

    CHARGE:  cpu time      0.1220: real time      0.1220
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0061: real time      1.0068
    STRESS:  cpu time      7.4250: real time      7.4299
    FORCOR:  cpu time      1.1222: real time      1.1228
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.48408  3255.48408  3255.48408
  Ewald  -23384.96015-17311.60060-19282.59680    -0.27284     0.07765  1350.36915
  Hartree  8101.20882 10881.95969 10205.02143    -0.14270     0.00078   650.97377
  E(xc)   -6626.67303 -6634.13334 -6631.30839     0.00051     0.00069     2.82732
  Local   -3725.56804-12456.70461 -9853.65622     0.40898    -0.07279 -2041.55769
  n-local -2854.22953 -2778.57177 -2807.85852    -0.00483     0.00445     0.26833
  augment  2454.93983  2406.77226  2426.56902     0.00022    -0.00286    -4.28186
  Kinetic 22780.49192 22636.88475 22687.29084     0.01143    -0.00751    41.34275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.69389     0.09045    -1.05458     0.00077     0.00040    -0.05822
  in kB       0.41385     0.05394    -0.62896     0.00046     0.00024    -0.03473
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.36
      direct lattice vectors                 reciprocal lattice vectors
    11.350468531 -0.000007097  0.455218076     0.088230611  0.000000100 -0.003204567
    -0.000016149 16.162365232  0.000061565     0.000000048  0.061872132 -0.000000238
     0.532633675  0.000055998 14.664881313    -0.002738799 -0.000000263  0.068289593

  length of vectors
    11.359593275 16.162365233 14.674550847     0.088288788  0.061872132  0.068344492


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.173E+02   0.208E+01 -.543E+00 -.499E+00   0.622E-02 0.646E-02 -.203E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.203E+01 0.490E+00 -.426E+00   0.971E-03 -.186E-02 0.173E-02
   -.329E+02 0.191E+02 0.179E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.543E+00 -.501E+00   0.905E-02 0.438E-02 -.475E-02
   -.335E+02 -.163E+02 0.181E+02   0.316E+02 0.158E+02 -.177E+02   0.204E+01 0.493E+00 -.431E+00   0.258E-02 -.436E-02 0.645E-03
   -.328E+02 0.190E+02 0.178E+02   0.308E+02 -.185E+02 -.173E+02   0.208E+01 -.538E+00 -.494E+00   0.700E-02 0.219E-02 -.659E-02
   -.334E+02 -.162E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.490E+00 -.429E+00   0.118E-02 -.285E-02 0.279E-02
   -.329E+02 0.163E+02 0.183E+02   0.309E+02 -.158E+02 -.178E+02   0.206E+01 -.533E+00 -.477E+00   -.522E-02 0.644E-03 0.138E-02
   -.328E+02 -.163E+02 0.180E+02   0.308E+02 0.158E+02 -.176E+02   0.206E+01 0.531E+00 -.466E+00   -.825E-02 -.487E-02 0.253E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.179E+02   0.206E+01 -.537E+00 -.477E+00   -.580E-02 0.149E-02 0.675E-02
   -.329E+02 -.164E+02 0.183E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.534E+00 -.477E+00   -.443E-02 -.240E-02 0.166E-02
   -.328E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.206E+01 -.531E+00 -.467E+00   -.719E-02 0.408E-02 0.168E-02
   -.328E+02 -.165E+02 0.183E+02   0.309E+02 0.160E+02 -.178E+02   0.206E+01 0.536E+00 -.477E+00   -.648E-02 -.137E-02 0.604E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.494E+00 -.430E+00   0.216E-02 0.691E-02 0.159E-02
   -.328E+02 -.190E+02 0.178E+02   0.308E+02 0.185E+02 -.173E+02   0.208E+01 0.538E+00 -.495E+00   0.669E-02 -.196E-02 -.577E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.490E+00 -.430E+00   0.186E-02 0.312E-02 0.229E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.173E+02   0.208E+01 0.543E+00 -.498E+00   0.609E-02 -.614E-02 -.300E-02
   -.333E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.490E+00 -.426E+00   0.354E-03 0.193E-02 0.847E-03
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.208E+01 0.544E+00 -.501E+00   0.776E-02 -.573E-02 -.520E-02
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.173E+02   0.208E+01 -.543E+00 -.499E+00   0.630E-02 0.602E-02 -.229E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.204E+01 0.490E+00 -.426E+00   0.534E-03 -.152E-02 0.155E-02
   -.329E+02 0.191E+02 0.179E+02   0.309E+02 -.186E+02 -.174E+02   0.208E+01 -.543E+00 -.501E+00   0.842E-02 0.427E-02 -.460E-02
   -.335E+02 -.163E+02 0.181E+02   0.315E+02 0.158E+02 -.177E+02   0.204E+01 0.493E+00 -.431E+00   0.299E-02 -.401E-02 0.421E-03
   -.328E+02 0.191E+02 0.178E+02   0.308E+02 -.186E+02 -.173E+02   0.208E+01 -.539E+00 -.494E+00   0.677E-02 0.270E-02 -.673E-02
   -.334E+02 -.163E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.490E+00 -.429E+00   0.120E-02 -.275E-02 0.236E-02
   -.329E+02 0.163E+02 0.183E+02   0.309E+02 -.158E+02 -.178E+02   0.206E+01 -.533E+00 -.477E+00   -.451E-02 0.148E-02 0.594E-03
   -.328E+02 -.163E+02 0.180E+02   0.308E+02 0.158E+02 -.176E+02   0.206E+01 0.530E+00 -.466E+00   -.737E-02 -.423E-02 0.146E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.179E+02   0.206E+01 -.537E+00 -.477E+00   -.530E-02 0.160E-02 0.653E-02
   -.329E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.533E+00 -.476E+00   -.335E-02 -.162E-02 0.146E-02
   -.328E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.206E+01 -.531E+00 -.467E+00   -.643E-02 0.397E-02 0.178E-02
   -.328E+02 -.165E+02 0.183E+02   0.309E+02 0.160E+02 -.178E+02   0.206E+01 0.537E+00 -.477E+00   -.616E-02 -.137E-02 0.574E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.493E+00 -.431E+00   0.187E-02 0.632E-02 0.113E-02
   -.328E+02 -.190E+02 0.178E+02   0.308E+02 0.185E+02 -.173E+02   0.208E+01 0.538E+00 -.495E+00   0.697E-02 -.235E-02 -.523E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.489E+00 -.430E+00   0.109E-02 0.324E-02 0.270E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.173E+02   0.208E+01 0.544E+00 -.499E+00   0.615E-02 -.708E-02 -.304E-02
   -.332E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.489E+00 -.426E+00   -.258E-04 0.178E-02 0.120E-02
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.208E+01 0.544E+00 -.501E+00   0.745E-02 -.546E-02 -.550E-02
   -.807E+02 0.213E+02 -.988E+02   0.107E+03 -.321E+02 0.108E+03   -.260E+02 0.109E+02 -.891E+01   0.927E-03 -.878E-04 -.246E-02
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.788E+02   0.262E+02 0.436E+01 0.155E+02   -.425E-02 -.580E-02 0.211E-02
   -.824E+02 -.189E+02 -.993E+02   0.108E+03 0.295E+02 0.108E+03   -.261E+02 -.106E+02 -.907E+01   -.254E-02 0.278E-02 -.117E-01
   0.862E+02 -.983E+02 0.632E+02   -.112E+03 0.103E+03 -.786E+02   0.262E+02 -.433E+01 0.153E+02   -.382E-02 0.267E-01 -.300E-02
   -.990E+02 0.562E+01 0.609E+02   0.111E+03 0.102E+02 -.767E+02   -.123E+02 -.159E+02 0.158E+02   0.198E-01 -.552E-02 -.825E-02
   -.100E+03 -.391E+01 0.604E+02   0.112E+03 -.120E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   0.619E-02 -.768E-02 -.513E-03
   0.116E+03 -.563E+02 -.371E+02   -.130E+03 0.602E+02 0.611E+02   0.136E+02 -.385E+01 -.240E+02   -.282E-02 0.312E-04 0.530E-02
   0.116E+03 0.572E+02 -.366E+02   -.130E+03 -.605E+02 0.606E+02   0.137E+02 0.323E+01 -.240E+02   -.188E-01 -.307E-02 -.340E-02
   -.804E+02 0.215E+02 -.986E+02   0.106E+03 -.324E+02 0.108E+03   -.259E+02 0.110E+02 -.890E+01   0.188E-02 -.224E-02 -.298E-01
   0.876E+02 0.100E+03 0.635E+02   -.114E+03 -.105E+03 -.791E+02   0.262E+02 0.435E+01 0.155E+02   -.332E-02 0.191E-01 0.825E-02
   -.824E+02 -.190E+02 -.994E+02   0.109E+03 0.295E+02 0.108E+03   -.261E+02 -.105E+02 -.907E+01   -.417E-02 0.371E-02 0.145E-01
   0.863E+02 -.983E+02 0.632E+02   -.112E+03 0.103E+03 -.784E+02   0.262E+02 -.435E+01 0.153E+02   -.228E-02 0.214E-01 -.252E-02
   -.990E+02 0.572E+01 0.611E+02   0.111E+03 0.101E+02 -.769E+02   -.123E+02 -.158E+02 0.159E+02   0.137E-01 -.243E-02 -.544E-02
   -.100E+03 -.403E+01 0.604E+02   0.113E+03 -.118E+02 -.761E+02   -.124E+02 0.159E+02 0.157E+02   -.955E-02 -.284E-01 0.417E-02
   0.116E+03 -.563E+02 -.370E+02   -.130E+03 0.602E+02 0.610E+02   0.136E+02 -.385E+01 -.240E+02   0.171E-01 -.826E-02 0.156E-01
   0.116E+03 0.572E+02 -.366E+02   -.130E+03 -.604E+02 0.606E+02   0.137E+02 0.319E+01 -.240E+02   -.117E-01 0.878E-03 -.389E-02
   -.806E+02 0.214E+02 -.987E+02   0.107E+03 -.323E+02 0.108E+03   -.259E+02 0.109E+02 -.889E+01   -.229E-02 -.265E-02 -.470E-02
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.262E+02 0.436E+01 0.155E+02   -.448E-02 -.386E-02 0.187E-02
   -.826E+02 -.189E+02 -.994E+02   0.109E+03 0.294E+02 0.108E+03   -.261E+02 -.105E+02 -.906E+01   -.315E-02 -.465E-03 0.746E-02
   0.863E+02 -.981E+02 0.632E+02   -.112E+03 0.102E+03 -.786E+02   0.262E+02 -.435E+01 0.153E+02   -.101E-02 0.315E-02 0.627E-02
   -.990E+02 0.560E+01 0.608E+02   0.111E+03 0.102E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   0.210E-03 0.155E-01 0.125E-03
   -.999E+02 -.399E+01 0.604E+02   0.112E+03 -.119E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   0.533E-02 -.961E-02 -.204E-02
   0.116E+03 -.564E+02 -.371E+02   -.130E+03 0.602E+02 0.611E+02   0.136E+02 -.387E+01 -.240E+02   -.161E-02 0.418E-03 0.598E-02
   0.116E+03 0.571E+02 -.368E+02   -.130E+03 -.603E+02 0.607E+02   0.137E+02 0.319E+01 -.240E+02   0.228E-02 0.560E-02 0.798E-02
   -.812E+02 0.204E+02 -.991E+02   0.107E+03 -.314E+02 0.108E+03   -.259E+02 0.111E+02 -.898E+01   0.218E-02 -.432E-02 -.341E-02
   0.873E+02 0.999E+02 0.632E+02   -.114E+03 -.104E+03 -.785E+02   0.263E+02 0.448E+01 0.153E+02   -.850E-02 -.896E-02 0.292E-02
   -.813E+02 -.204E+02 -.991E+02   0.107E+03 0.314E+02 0.108E+03   -.259E+02 -.110E+02 -.897E+01   0.161E-02 0.297E-02 -.129E-01
   0.872E+02 -.100E+03 0.633E+02   -.113E+03 0.104E+03 -.786E+02   0.263E+02 -.447E+01 0.153E+02   -.862E-02 0.784E-02 0.270E-02
   -.992E+02 0.627E+01 0.605E+02   0.111E+03 0.966E+01 -.763E+02   -.123E+02 -.159E+02 0.157E+02   0.883E-02 0.829E-02 -.560E-02
   -.991E+02 -.643E+01 0.606E+02   0.111E+03 -.948E+01 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.790E-02 -.106E-01 -.346E-02
   0.116E+03 -.584E+02 -.370E+02   -.129E+03 0.623E+02 0.610E+02   0.136E+02 -.382E+01 -.241E+02   -.389E-02 -.704E-02 0.909E-02
   0.116E+03 0.584E+02 -.369E+02   -.129E+03 -.623E+02 0.609E+02   0.136E+02 0.385E+01 -.240E+02   -.745E-02 0.282E-02 0.624E-02
   -.813E+02 0.203E+02 -.991E+02   0.107E+03 -.313E+02 0.108E+03   -.259E+02 0.110E+02 -.897E+01   0.273E-02 -.416E-02 -.133E-01
   0.873E+02 0.999E+02 0.633E+02   -.114E+03 -.104E+03 -.786E+02   0.263E+02 0.448E+01 0.153E+02   -.921E-02 0.434E-02 0.794E-02
   -.812E+02 -.204E+02 -.989E+02   0.107E+03 0.314E+02 0.108E+03   -.259E+02 -.111E+02 -.898E+01   0.165E-02 0.472E-02 0.470E-03
   0.873E+02 -.100E+03 0.632E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.448E+01 0.153E+02   -.896E-02 0.112E-01 0.245E-02
   -.991E+02 0.639E+01 0.606E+02   0.111E+03 0.952E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.105E-01 0.746E-02 -.518E-02
   -.992E+02 -.626E+01 0.607E+02   0.111E+03 -.966E+01 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.854E-03 -.176E-01 0.269E-02
   0.115E+03 -.584E+02 -.367E+02   -.129E+03 0.623E+02 0.607E+02   0.136E+02 -.384E+01 -.240E+02   0.459E-02 -.967E-02 0.117E-01
   0.116E+03 0.584E+02 -.370E+02   -.129E+03 -.622E+02 0.610E+02   0.136E+02 0.383E+01 -.241E+02   -.642E-02 0.514E-02 0.735E-02
   -.812E+02 0.203E+02 -.989E+02   0.107E+03 -.314E+02 0.108E+03   -.259E+02 0.111E+02 -.898E+01   0.215E-02 -.545E-02 -.400E-02
   0.872E+02 0.999E+02 0.633E+02   -.113E+03 -.104E+03 -.786E+02   0.263E+02 0.447E+01 0.153E+02   -.884E-02 -.370E-02 0.344E-02
   -.812E+02 -.204E+02 -.991E+02   0.107E+03 0.315E+02 0.108E+03   -.259E+02 -.111E+02 -.898E+01   0.230E-02 0.422E-02 -.730E-03
   0.873E+02 -.999E+02 0.632E+02   -.114E+03 0.104E+03 -.786E+02   0.263E+02 -.448E+01 0.153E+02   -.928E-02 -.399E-02 0.663E-02
   -.992E+02 0.621E+01 0.606E+02   0.111E+03 0.971E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.352E-03 0.179E-01 0.253E-02
   -.991E+02 -.632E+01 0.605E+02   0.111E+03 -.960E+01 -.763E+02   -.123E+02 0.159E+02 0.158E+02   0.696E-02 -.115E-01 -.491E-02
   0.116E+03 -.585E+02 -.369E+02   -.129E+03 0.623E+02 0.609E+02   0.136E+02 -.383E+01 -.240E+02   -.388E-02 -.514E-02 0.894E-02
   0.115E+03 0.584E+02 -.368E+02   -.129E+03 -.622E+02 0.608E+02   0.136E+02 0.385E+01 -.240E+02   0.373E-02 0.961E-02 0.109E-01
   -.826E+02 0.190E+02 -.994E+02   0.109E+03 -.295E+02 0.108E+03   -.261E+02 0.105E+02 -.906E+01   -.348E-02 0.183E-02 0.123E-01
   0.863E+02 0.983E+02 0.632E+02   -.112E+03 -.103E+03 -.785E+02   0.262E+02 0.435E+01 0.153E+02   -.104E-02 -.261E-01 -.215E-02
   -.805E+02 -.215E+02 -.987E+02   0.106E+03 0.324E+02 0.108E+03   -.259E+02 -.109E+02 -.890E+01   0.150E-02 0.145E-02 -.234E-01
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   0.804E+01 0.196E+02 -.332E+01   -.756E+01 -.187E+02 0.409E+01   -.471E+00 -.836E+00 -.749E+00   -.180E-02 0.278E-03 -.156E-02
   0.767E+01 -.178E+02 -.276E+01   -.724E+01 0.170E+02 0.354E+01   -.405E+00 0.763E+00 -.760E+00   -.124E-02 0.185E-02 -.317E-02
   0.808E+01 0.196E+02 -.338E+01   -.761E+01 -.187E+02 0.414E+01   -.466E+00 -.827E+00 -.739E+00   -.101E-02 0.264E-02 0.155E-02
   0.771E+01 -.177E+02 -.279E+01   -.728E+01 0.169E+02 0.356E+01   -.418E+00 0.762E+00 -.760E+00   -.131E-02 0.367E-03 0.108E-02
   0.811E+01 0.195E+02 -.342E+01   -.763E+01 -.186E+02 0.419E+01   -.479E+00 -.823E+00 -.748E+00   0.104E-02 0.107E-02 -.220E-03
   0.758E+01 -.191E+02 -.295E+01   -.713E+01 0.183E+02 0.375E+01   -.452E+00 0.765E+00 -.780E+00   -.286E-03 -.140E-02 -.589E-03
   0.760E+01 0.191E+02 -.305E+01   -.715E+01 -.183E+02 0.384E+01   -.453E+00 -.769E+00 -.775E+00   -.114E-02 0.560E-03 -.115E-02
   0.760E+01 -.191E+02 -.303E+01   -.714E+01 0.183E+02 0.383E+01   -.451E+00 0.768E+00 -.777E+00   -.139E-02 -.518E-03 -.757E-03
   0.758E+01 0.192E+02 -.290E+01   -.713E+01 -.184E+02 0.370E+01   -.448E+00 -.773E+00 -.785E+00   -.177E-02 0.874E-03 0.960E-03
   0.758E+01 -.192E+02 -.290E+01   -.713E+01 0.184E+02 0.371E+01   -.449E+00 0.776E+00 -.787E+00   -.123E-02 -.166E-02 0.512E-03
   0.755E+01 0.191E+02 -.296E+01   -.711E+01 -.183E+02 0.376E+01   -.448E+00 -.765E+00 -.780E+00   -.123E-04 0.189E-02 -.144E-03
   0.811E+01 -.194E+02 -.341E+01   -.763E+01 0.186E+02 0.418E+01   -.480E+00 0.818E+00 -.746E+00   0.355E-03 -.185E-03 0.329E-05
   0.768E+01 0.178E+02 -.276E+01   -.726E+01 -.170E+02 0.354E+01   -.410E+00 -.763E+00 -.763E+00   -.174E-02 -.254E-02 -.261E-02
   0.803E+01 -.195E+02 -.334E+01   -.756E+01 0.186E+02 0.411E+01   -.469E+00 0.834E+00 -.748E+00   -.198E-02 -.218E-03 -.119E-02
   0.771E+01 0.177E+02 -.278E+01   -.728E+01 -.169E+02 0.355E+01   -.417E+00 -.761E+00 -.760E+00   -.892E-03 -.700E-03 0.127E-02
   0.807E+01 -.195E+02 -.340E+01   -.760E+01 0.187E+02 0.416E+01   -.461E+00 0.822E+00 -.742E+00   -.134E-02 -.122E-02 0.220E-02
   0.778E+01 0.177E+02 -.278E+01   -.736E+01 -.169E+02 0.357E+01   -.410E+00 -.757E+00 -.766E+00   0.234E-03 -.237E-02 -.148E-02
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.127E-01 0.107E+03   0.379E-12 -.103E-11 0.522E-12   0.114E+03 0.649E-02 -.111E+03   -.674E-01 0.417E-02 0.571E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58985      3.62880      2.21422        -0.004681     -0.005461      0.005190
      4.51160      1.76170      4.77853        -0.010134     -0.000245     -0.001904
      1.76737      3.62774      7.10214        -0.015702     -0.005700      0.007018
      4.68847      1.76179      9.66667        -0.007345      0.000911     -0.002652
      1.94509      3.62861     11.99049        -0.013016      0.002375      0.004007
      4.86636      1.76321     14.55520        -0.004969     -0.006692      0.002400
      1.58595      9.01158      2.21592        -0.014372      0.001954     -0.003122
      4.51150      7.15055      4.77515        -0.004974      0.001313      0.001720
      1.76329      9.01141      7.10467        -0.011047     -0.009314      0.004806
      4.68982      7.15081      9.66224        -0.013769     -0.000868     -0.002378
      1.94034      9.01172     11.99372        -0.006527     -0.000196      0.001667
      4.86719      7.15090     14.55093        -0.011458      0.009796      0.005446
      1.58458     14.40079      2.22061        -0.007134     -0.001517     -0.001859
      4.51645     12.53375      4.77203        -0.013295     -0.002489      0.003462
      1.76251     14.39940      7.10917        -0.006365      0.006024      0.001298
      4.69387     12.53357      9.66063        -0.003404      0.004324      0.007047
      1.94025     14.40096     11.99734        -0.010226     -0.002538     -0.003604
      4.87138     12.53457     14.54838        -0.015562      0.007666      0.008701
      7.26508      3.62880      2.44183        -0.005015     -0.005952      0.005826
     10.18681      1.76171      5.00614        -0.009574     -0.000639     -0.002778
      7.44262      3.62773      7.32981        -0.015280     -0.005425      0.006403
     10.36374      1.76181      9.89429        -0.008184      0.000367     -0.001993
      7.62031      3.62865     12.21805        -0.012597      0.000727      0.005020
     10.54159      1.76322     14.78282        -0.005182     -0.006612      0.001448
      7.26122      9.01158      2.44353        -0.014906      0.000338     -0.003076
     10.18680      7.15055      5.00267        -0.006648      0.001756      0.002991
      7.43856      9.01143      7.33224        -0.012074     -0.010277      0.005330
     10.36508      7.15079      9.88985        -0.014462     -0.000788     -0.000482
      7.61557      9.01173     12.22130        -0.006015      0.000047      0.002917
     10.54245      7.15089     14.77852        -0.013010      0.010073      0.005387
      7.25980     14.40074      2.44825        -0.007042     -0.001066     -0.001240
     10.19172     12.53375      4.99967        -0.013865     -0.002630      0.003390
      7.43771     14.39939      7.33676        -0.004787      0.006575      0.002237
     10.36912     12.53354      9.88822        -0.003860      0.006082      0.006047
      7.61549     14.40098     12.22501        -0.010523     -0.002539     -0.003891
     10.54663     12.53454     14.77600        -0.016242      0.008583      0.009632
      1.49385      3.73549      3.99405        -0.005733      0.002679     -0.005414
      1.58395      1.89107      1.83898         0.005065      0.006731     -0.001713
      4.24129      1.64850      1.66851         0.006055      0.001034     -0.006794
      4.51442      3.49936      4.40437         0.006919      0.004541     -0.004295
     11.33953      0.49722      4.61769        -0.006618      0.005093      0.002663
      2.74798      4.88982      1.82825        -0.010468     -0.000054      0.003427
      0.12875      4.22746      1.37745         0.008736     -0.004552      0.006836
      3.04612      1.17904      3.93563         0.013843     -0.001564      0.006238
      1.66905      3.73296      8.88204        -0.002244      0.002759     -0.011696
      1.76231      1.89052      6.72503         0.008461      0.003407      0.000101
      4.41970      1.64695      6.55659         0.001744      0.000796      0.000776
      4.68984      3.49986      9.29442         0.001104     -0.002021     -0.007361
     11.51589      0.49714      9.50434        -0.005379     -0.000311      0.005745
      2.92472      4.88936      6.71761        -0.004890      0.006006      0.002249
      0.30544      4.22653      6.26605         0.012624     -0.004979     -0.001313
      3.22266      1.18012      8.82381         0.013037     -0.001783     -0.002124
      1.84809      3.73541     13.77042         0.005204     -0.002550     -0.014005
      1.94044      1.89133     11.61425         0.005312      0.001594     -0.002072
      4.59763      1.64685     11.44480         0.011042      0.004305     -0.004661
      4.86918      3.50099     14.18177        -0.000252     -0.002853     -0.006762
     11.69425      0.49824     14.39415        -0.010749      0.002978      0.007122
      3.10272      4.89001     11.60445        -0.008425      0.002266      0.003229
      0.48314      4.22710     11.15416         0.013939     -0.006454      0.001115
      3.40083      1.18083     13.71212         0.015811     -0.000399      0.008393
      1.49006      9.11269      3.99555         0.006637     -0.002358     -0.001134
      1.58314      7.27371      1.84296         0.002974      0.003620     -0.006258
      4.23872      7.04929      1.66589         0.008430      0.003546     -0.006261
      4.50928      8.88823      4.40115         0.007560     -0.000853     -0.005678
     11.34455      5.88915      4.61622        -0.010623      0.002032      0.006068
      2.74238     10.27417      1.82936        -0.010970     -0.003983      0.004195
      0.12419      9.61014      1.37779         0.014717     -0.000020      0.008466
      3.05146      6.55179      3.93534         0.005873     -0.001975      0.005390
      1.66744      9.11301      8.88449         0.009049     -0.004012     -0.006219
      1.75905      7.27293      6.73244         0.006751      0.011092     -0.006039
      4.41499      7.04967      6.55479         0.007338      0.001819     -0.001529
      4.68704      8.88863      9.28905         0.002618     -0.003482     -0.006518
     11.52163      5.88841      9.50339        -0.009192      0.003092      0.003276
      2.92083     10.27296      6.71840        -0.010968     -0.010713      0.002609
      0.30293      9.60994      6.26519         0.009590      0.001584      0.002016
      3.22819      6.55194      8.82424         0.013314     -0.000253      0.007529
      1.84368      9.11260     13.77338         0.007439     -0.001743     -0.002842
      1.93800      7.27402     11.61999         0.006790      0.001011     -0.005871
      4.59395      7.04968     11.44183         0.005216      0.001761      0.000690
      4.86290      8.88935     14.17858         0.006777     -0.010884     -0.006300
     11.70015      5.88959     14.39230        -0.010060      0.009995      0.002393
      3.09794     10.27336     11.60724        -0.011638     -0.002419      0.006969
      0.48010      9.61011     11.15388         0.006852      0.001598      0.006540
      3.40689      6.55193     13.71155         0.010147     -0.001603      0.002360
      1.49360     14.51540      3.99876         0.009957     -0.003028     -0.004088
      1.58609     12.66279      1.84824         0.000867      0.001114     -0.007603
      4.24058     12.42924      1.66343        -0.002297     -0.002458     -0.011382
      4.51161     14.27101      4.39590         0.007163      0.000303     -0.001590
     11.34932     11.27235      4.61366        -0.007830     -0.003435      0.003379
      2.73703     15.66527      1.83093        -0.005338      0.002501      0.006049
      0.11895     14.98281      1.37775         0.012125      0.001705     -0.002902
      3.05453     11.93531      3.93559         0.013906      0.006253      0.002359
      1.66992     14.51410      8.88734         0.008230     -0.001445     -0.006778
      1.76520     12.66158      6.73593        -0.000244      0.002657     -0.007241
      4.41940     12.42701      6.55193         0.005281      0.002797     -0.013305
      4.68792     14.27130      9.28558         0.004603     -0.006660     -0.002208
     11.52729     11.27248      9.50222        -0.011541      0.000461      0.003740
      2.91533     15.66417      6.72051        -0.010288     -0.001406      0.006731
      0.29704     14.98204      6.26608         0.015851      0.000177      0.006726
      3.23284     11.93485      8.82386         0.008279      0.004294      0.006280
      1.84830     14.51551     13.77536         0.001658      0.000159      0.001957
      1.94321     12.66321     11.62300         0.005756     -0.002064     -0.004002
      4.59790     12.42687     11.44053        -0.005846     -0.002538     -0.007015
      4.86627     14.27185     14.17156         0.008506     -0.003232      0.000078
     11.70381     11.27291     14.39131        -0.003249     -0.006506      0.000800
      3.09321     15.66518     11.60893        -0.006123     -0.005076      0.002403
      0.47494     14.98409     11.15443         0.013877      0.001646      0.004589
      3.40942     11.93599     13.71244         0.010148      0.003967     -0.003155
      7.16908      3.73548      4.22169        -0.005438      0.002504     -0.005804
      7.25914      1.89108      2.06663         0.005495      0.006224     -0.001675
      9.91644      1.64844      1.89612         0.008195      0.001911     -0.007383
     10.18967      3.49937      4.63193         0.006057      0.003838     -0.004695
      5.66429      0.49722      4.39011        -0.006229      0.004942      0.002434
      8.42321      4.88979      2.05590        -0.010076      0.000357      0.003207
      5.80399      4.22745      1.60506         0.008615     -0.004453      0.006756
      8.72135      1.17904      4.16326         0.013707     -0.001681      0.004879
      7.34430      3.73297      9.10963        -0.002495      0.002844     -0.009910
      7.43753      1.89056      6.95266         0.008906      0.002316      0.000192
     10.09491      1.64697      6.78418         0.002403      0.001104      0.001058
     10.36510      3.49985      9.52205         0.000087     -0.001674     -0.008060
      5.84067      0.49712      9.27670        -0.006087     -0.000010      0.005938
      8.59997      4.88933      6.94522        -0.004581      0.006540      0.002292
      5.98073      4.22652      6.49373         0.011768     -0.004698     -0.002049
      8.89791      1.18014      9.05144         0.013175     -0.001697     -0.002966
      7.52335      3.73542     13.99800         0.004804     -0.002542     -0.013837
      7.61565      1.89134     11.84178         0.005810      0.001668     -0.001739
     10.27287      1.64687     11.67245         0.011088      0.004312     -0.005132
     10.54443      3.50102     14.40938        -0.001079     -0.003927     -0.006936
      6.01907      0.49826     14.16662        -0.010586      0.002418      0.007031
      8.77791      4.89001     11.83208        -0.007853      0.003075      0.002754
      6.15837      4.22712     11.38180         0.012879     -0.006059     -0.000328
      9.07600      1.18089     13.93976         0.016083     -0.000472      0.007499
      7.16529      9.11270      4.22315         0.006974     -0.002495     -0.001275
      7.25837      7.27368      2.07055         0.002420      0.004639     -0.006334
      9.91394      7.04928      1.89351         0.008667      0.003585     -0.006959
     10.18454      8.88824      4.62875         0.007180     -0.000785     -0.005830
      5.66934      5.88918      4.38863        -0.011155      0.000732      0.007085
      8.41765     10.27414      2.05703        -0.010460     -0.004145      0.003482
      5.79945      9.61016      1.60543         0.014486      0.000139      0.007917
      8.72667      6.55183      4.16294         0.006527     -0.001849      0.005617
      7.34271      9.11299      9.11206         0.007097     -0.003050     -0.005224
      7.43428      7.27294      6.96005         0.007203      0.010646     -0.005969
     10.09025      7.04969      6.78238         0.006597      0.001440     -0.002408
     10.36231      8.88861      9.51671         0.001118     -0.004084     -0.007267
      5.84639      5.88840      9.27575        -0.009494      0.003674      0.003564
      8.59606     10.27297      6.94601        -0.010288     -0.010900      0.001948
      5.97818      9.60995      6.49278         0.009701      0.001570      0.001765
      8.90344      6.55195      9.05185         0.013335     -0.000346      0.006330
      7.51893      9.11260     14.00099         0.007027     -0.001632     -0.002929
      7.61322      7.27407     11.84764         0.006454      0.000153     -0.006363
     10.26916      7.04966     11.66954         0.006193      0.002217     -0.001615
     10.53817      8.88937     14.40616         0.005641     -0.011968     -0.006690
      6.02494      5.88960     14.16467        -0.010574      0.009909      0.002736
      8.77314     10.27337     11.83484        -0.011166     -0.001377      0.006805
      6.15533      9.61008     11.38152         0.006071      0.001938      0.004866
      9.08204      6.55188     13.93921         0.011257     -0.001208      0.002501
      7.16881     14.51537      4.22643         0.009839     -0.002907     -0.004557
      7.26129     12.66275      2.07594         0.000826      0.000800     -0.007828
      9.91580     12.42927      1.89111        -0.001922     -0.002396     -0.013001
     10.18685     14.27099      4.62352         0.007426      0.000529     -0.001697
      5.67405     11.27235      4.38602        -0.008011     -0.002761      0.003176
      8.41222     15.66527      2.05855        -0.005697      0.001587      0.005959
      5.79413     14.98276      1.60542         0.012447      0.001740     -0.002593
      8.72980     11.93527      4.16323         0.013871      0.006234      0.002114
      7.34516     14.51411      9.11496         0.008027     -0.001631     -0.007238
      7.44048     12.66158      6.96353        -0.001487      0.003103     -0.007726
     10.09463     12.42704      6.77957         0.005402      0.002224     -0.013627
     10.36316     14.27135      9.51311         0.004618     -0.008708     -0.001776
      5.85207     11.27253      9.27462        -0.011335     -0.000196      0.003951
      8.59058     15.66417      6.94810        -0.010747     -0.000506      0.007253
      5.97226     14.98202      6.49373         0.014988      0.000514      0.005551
      8.90804     11.93487      9.05144         0.008929      0.004363      0.007503
      7.52359     14.51551     14.00300         0.000279      0.000779      0.003251
      7.61845     12.66325     11.85069         0.005698     -0.002313     -0.004351
     10.27316     12.42691     11.66813        -0.005870     -0.002664     -0.007014
     10.54148     14.27186     14.39918         0.008163     -0.004219      0.000045
      6.02856     11.27293     14.16367        -0.003310     -0.007306      0.001264
      8.76845     15.66516     11.83658        -0.005750     -0.003907      0.002629
      6.15021     14.98412     11.38205         0.013710      0.001621      0.004970
      9.08465     11.93596     13.94005         0.010843      0.004100     -0.003386
     11.49060      4.35889      5.12346         0.003800     -0.008899      0.000145
      2.88258      1.03300      2.33941        -0.003178     -0.004630     -0.001279
     11.66705      4.35850     10.01157         0.008790     -0.007978      0.005859
      3.06029      1.03240      7.22737        -0.002505     -0.004131      0.002727
     11.84593      4.35972     14.90005         0.002397     -0.007538     -0.000883
      3.23851      1.03306     12.11601        -0.008165      0.000463      0.002477
     11.48874      9.74200      5.12292        -0.009413      0.000904     -0.000781
      2.88691      6.42005      2.33797        -0.003554     -0.001889     -0.004653
     11.66606      9.74216     10.01176        -0.002363      0.004510     -0.003962
      3.06341      6.41977      7.22688        -0.008727      0.000132     -0.001438
     11.84251      9.74252     14.90055        -0.007803     -0.001125      0.000369
      3.24218      6.42023     12.11405        -0.007604     -0.000033     -0.001729
     11.48499     15.12943      5.12512        -0.010160     -0.002134      0.004095
      2.88799     11.80401      2.33784         0.007525      0.006741      0.002266
     11.66170     15.12961     10.01333        -0.004398      0.003609      0.001620
      3.06675     11.80274      7.22637         0.001374      0.007819     -0.001042
     11.83939     15.13013     14.90139        -0.002184      0.004181      0.002797
      3.24403     11.80360     12.11461         0.005236      0.009610      0.000053
      5.81539      4.35886      4.89591         0.003433     -0.008014      0.000489
      8.55781      1.03297      2.56699        -0.005126     -0.004261      0.001173
      5.99182      4.35851      9.78397         0.007927     -0.008585      0.005550
      8.73555      1.03244      7.45497        -0.003620     -0.006051      0.003678
      6.17071      4.35972     14.67244         0.002069     -0.007713     -0.001639
      8.91373      1.03309     12.34362        -0.009653      0.000778      0.003634
      5.81351      9.74202      4.89528        -0.010221      0.000235     -0.000054
      8.56212      6.42003      2.56555        -0.003223     -0.001881     -0.004051
      5.99082      9.74221      9.78416        -0.001698      0.002963     -0.004891
      8.73865      6.41975      7.45445        -0.008116      0.000997     -0.000761
      6.16730      9.74253     14.67296        -0.008474     -0.001018     -0.000395
      8.91739      6.42024     12.34167        -0.007962     -0.000377     -0.000198
      5.80973     15.12944      4.89753        -0.009441     -0.002820      0.004474
      8.56323     11.80396      2.56545         0.007706      0.008015      0.003690
      5.98647     15.12961      9.78575        -0.003773      0.003857      0.001236
      8.74197     11.80272      7.45397         0.002418      0.008739     -0.001048
      6.16416     15.13014     14.67385        -0.001213      0.003636      0.001577
      8.91930     11.80363     12.34219         0.004541      0.008496      0.000974
 -----------------------------------------------------------------------------------
    total drift:                               -0.105708     -0.002009     -4.223330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15684079 eV

  energy  without entropy=    -2068.15684079  energy(sigma->0) =    -2068.15684079

 d Force = 0.1002003E-03[ 0.299E-04, 0.171E-03]  d Energy = 0.1238405E-03-0.236E-04
 d Force =-0.8760224E+00[-0.876E+00,-0.876E+00]  d Ewald  =-0.3376139E+01 0.250E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8771: real time      2.8784


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.0854
    FEWALD:  cpu time      0.0190: real time      0.0190
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23593.53 KBytes
  max/ min on nodes  :       5898.78       5898.05

    ORTHCH:  cpu time      0.9978: real time      0.9999
     LOOP+:  cpu time     59.5039: real time     59.6282


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1100: real time      1.1104
    SETDIJ:  cpu time      1.7581: real time      1.7590
     EDDAV:  cpu time     14.4184: real time     14.4295
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4123: real time      0.4123
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.7015: real time     17.7139

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2463983E-03  (-0.1619274E-01)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4295444 magnetization     100.9744666

 Broyden mixing:
  rms(total) = 0.23267E-01    rms(broyden)= 0.23223E-01
  rms(prec ) = 0.24190E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3254.74777766
  Ewald energy   TEWEN  =    -59971.50299469
  -Hartree energ DENC   =    -29186.75411626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5328.88344397
  PAW double counting   =    190175.22684232  -191050.10728999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7969.95268628
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15698870 eV

  energy without entropy =    -2068.15698870  energy(sigma->0) =    -2068.15698870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1245: real time      1.1392
    SETDIJ:  cpu time      1.7617: real time      1.7622
    EDDIAG:  cpu time      2.5639: real time      2.5655
  RMM-DIIS:  cpu time      8.3959: real time      8.4034
    ORTHCH:  cpu time      0.7964: real time      0.7971
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.3768: real time      0.3768
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0214: real time     15.0463

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.4504498E-03  (-0.4025821E-03)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4149455 magnetization     100.9782939

 Broyden mixing:
  rms(total) = 0.14975E-01    rms(broyden)= 0.14935E-01
  rms(prec ) = 0.15382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3254.74777766
  Ewald energy   TEWEN  =    -59971.50299469
  -Hartree energ DENC   =    -29190.05120314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.11869916
  PAW double counting   =    190175.93284307  -191050.81748013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7966.88621474
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15653825 eV

  energy without entropy =    -2068.15653825  energy(sigma->0) =    -2068.15653825


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1224: real time      1.1389
    SETDIJ:  cpu time      1.7580: real time      1.7585
    EDDIAG:  cpu time      2.5309: real time      2.5323
  RMM-DIIS:  cpu time      8.3886: real time      8.3949
    ORTHCH:  cpu time      0.8538: real time      0.8545
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3966: real time      0.3969
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     15.0528: real time     15.0785

 eigenvalue-minimisations  :  3586
 total energy-change (2. order) :-0.2944974E-03  (-0.9626095E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4147700 magnetization     100.9731615

 Broyden mixing:
  rms(total) = 0.15322E-01    rms(broyden)= 0.15285E-01
  rms(prec ) = 0.15645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.8455  0.3695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3254.74777766
  Ewald energy   TEWEN  =    -59971.50299469
  -Hartree energ DENC   =    -29191.10767045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.18364062
  PAW double counting   =    190173.09366365  -191047.94313073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7965.93015338
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15683275 eV

  energy without entropy =    -2068.15683275  energy(sigma->0) =    -2068.15683275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1237: real time      1.1405
    SETDIJ:  cpu time      1.7563: real time      1.7571
    EDDIAG:  cpu time      2.4644: real time      2.4661
  RMM-DIIS:  cpu time      6.7894: real time      6.7955
    ORTHCH:  cpu time      0.8426: real time      0.8433
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     12.9769: real time     13.0031

 eigenvalue-minimisations  :  2597
 total energy-change (2. order) :-0.8303081E-04  (-0.3035025E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.4147700 magnetization     100.9731615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3254.74777766
  Ewald energy   TEWEN  =    -59971.50299469
  -Hartree energ DENC   =    -29191.63079777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.19104645
  PAW double counting   =    190170.31693079  -191045.16969177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7965.41122101
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15691578 eV

  energy without entropy =    -2068.15691578  energy(sigma->0) =    -2068.15691578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7317       2 -54.7324       3 -54.7326       4 -54.7331       5 -54.7308
       6 -54.7333       7 -54.7305       8 -54.7293       9 -54.7308      10 -54.7305
      11 -54.7297      12 -54.7306      13 -54.7324      14 -54.7308      15 -54.7330
      16 -54.7317      17 -54.7314      18 -54.7320      19 -54.7316      20 -54.7322
      21 -54.7326      22 -54.7332      23 -54.7305      24 -54.7334      25 -54.7307
      26 -54.7296      27 -54.7305      28 -54.7306      29 -54.7296      30 -54.7307
      31 -54.7327      32 -54.7303      33 -54.7328      34 -54.7317      35 -54.7312
      36 -54.7321      37 -76.9987      38 -76.9850      39 -77.0090      40 -76.9813
      41 -77.2791      42 -77.2728      43 -76.9144      44 -76.9113      45 -76.9959
      46 -76.9857      47 -77.0114      48 -76.9798      49 -77.2781      50 -77.2738
      51 -76.9109      52 -76.9114      53 -76.9956      54 -76.9862      55 -77.0108
      56 -76.9799      57 -77.2757      58 -77.2722      59 -76.9109      60 -76.9096
      61 -77.0046      62 -76.9854      63 -77.0022      64 -76.9828      65 -77.2670
      66 -77.2673      67 -76.9097      68 -76.9132      69 -77.0024      70 -76.9812
      71 -77.0038      72 -76.9855      73 -77.2688      74 -77.2666      75 -76.9118
      76 -76.9103      77 -77.0035      78 -76.9832      79 -77.0050      80 -76.9811
      81 -77.2669      82 -77.2664      83 -76.9127      84 -76.9116      85 -77.0107
      86 -76.9793      87 -76.9952      88 -76.9867      89 -77.2719      90 -77.2779
      91 -76.9113      92 -76.9108      93 -77.0091      94 -76.9799      95 -76.9959
      96 -76.9848      97 -77.2719      98 -77.2762      99 -76.9093     100 -76.9143
     101 -77.0110     102 -76.9800     103 -76.9978     104 -76.9852     105 -77.2740
     106 -77.2790     107 -76.9106     108 -76.9117     109 -76.9985     110 -76.9850
     111 -77.0093     112 -76.9811     113 -77.2797     114 -77.2729     115 -76.9144
     116 -76.9113     117 -76.9963     118 -76.9860     119 -77.0114     120 -76.9802
     121 -77.2779     122 -77.2738     123 -76.9113     124 -76.9114     125 -76.9952
     126 -76.9858     127 -77.0107     128 -76.9799     129 -77.2757     130 -77.2724
     131 -76.9113     132 -76.9097     133 -77.0046     134 -76.9853     135 -77.0021
     136 -76.9833     137 -77.2666     138 -77.2679     139 -76.9099     140 -76.9132
     141 -77.0021     142 -76.9811     143 -77.0035     144 -76.9857     145 -77.2685
     146 -77.2666     147 -76.9116     148 -76.9103     149 -77.0033     150 -76.9835
     151 -77.0043     152 -76.9811     153 -77.2665     154 -77.2664     155 -76.9128
     156 -76.9113     157 -77.0108     158 -76.9797     159 -76.9949     160 -76.9862
     161 -77.2720     162 -77.2780     163 -76.9113     164 -76.9105     165 -77.0088
     166 -76.9795     167 -76.9955     168 -76.9841     169 -77.2719     170 -77.2759
     171 -76.9096     172 -76.9140     173 -77.0111     174 -76.9799     175 -76.9978
     176 -76.9852     177 -77.2739     178 -77.2788     179 -76.9104     180 -76.9117
     181 -89.9501     182 -89.9554     183 -89.9487     184 -89.9565     185 -89.9475
     186 -89.9545     187 -89.9531     188 -89.9526     189 -89.9520     190 -89.9512
     191 -89.9508     192 -89.9530     193 -89.9550     194 -89.9482     195 -89.9547
     196 -89.9477     197 -89.9561     198 -89.9498     199 -89.9504     200 -89.9554
     201 -89.9488     202 -89.9566     203 -89.9475     204 -89.9546     205 -89.9528
     206 -89.9525     207 -89.9524     208 -89.9514     209 -89.9512     210 -89.9528
     211 -89.9555     212 -89.9482     213 -89.9547     214 -89.9472     215 -89.9563
     216 -89.9498



 E-fermi :   1.2019     XC(G=0): -10.2909     alpha+bet : -9.3034

 Fermi energy:         1.2019079785

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7215      1.00000
      2     -19.5708      1.00000
      3     -19.5661      1.00000
      4     -19.5513      1.00000
      5     -19.5509      1.00000
      6     -19.4768      1.00000
      7     -19.4768      1.00000
      8     -19.4270      1.00000
      9     -19.4261      1.00000
     10     -19.4221      1.00000
     11     -19.4217      1.00000
     12     -19.4206      1.00000
     13     -19.4205      1.00000
     14     -19.4040      1.00000
     15     -19.4038      1.00000
     16     -19.3991      1.00000
     17     -19.3989      1.00000
     18     -19.3603      1.00000
     19     -19.3603      1.00000
     20     -19.3367      1.00000
     21     -19.3367      1.00000
     22     -19.3309      1.00000
     23     -19.3307      1.00000
     24     -19.2991      1.00000
     25     -19.2991      1.00000
     26     -19.2953      1.00000
     27     -19.2951      1.00000
     28     -19.2790      1.00000
     29     -19.2748      1.00000
     30     -19.2745      1.00000
     31     -19.2738      1.00000
     32     -19.2592      1.00000
     33     -19.2588      1.00000
     34     -19.2545      1.00000
     35     -19.2540      1.00000
     36     -19.2103      1.00000
     37     -18.3841      1.00000
     38     -18.3809      1.00000
     39     -18.3803      1.00000
     40     -18.3789      1.00000
     41     -18.3781      1.00000
     42     -18.3772      1.00000
     43     -18.3148      1.00000
     44     -18.3110      1.00000
     45     -18.3109      1.00000
     46     -18.3078      1.00000
     47     -18.3078      1.00000
     48     -18.3046      1.00000
     49     -18.3045      1.00000
     50     -18.3011      1.00000
     51     -18.3010      1.00000
     52     -18.2823      1.00000
     53     -18.2821      1.00000
     54     -18.2805      1.00000
     55     -18.2805      1.00000
     56     -18.2671      1.00000
     57     -18.2663      1.00000
     58     -18.2418      1.00000
     59     -18.2418      1.00000
     60     -18.2327      1.00000
     61     -18.2323      1.00000
     62     -18.2320      1.00000
     63     -18.2318      1.00000
     64     -18.1893      1.00000
     65     -18.1891      1.00000
     66     -18.1693      1.00000
     67     -18.1692      1.00000
     68     -18.1350      1.00000
     69     -18.1348      1.00000
     70     -18.1040      1.00000
     71     -18.1039      1.00000
     72     -18.1012      1.00000
     73     -18.1011      1.00000
     74     -18.0764      1.00000
     75     -18.0763      1.00000
     76     -18.0758      1.00000
     77     -18.0757      1.00000
     78     -18.0650      1.00000
     79     -18.0482      1.00000
     80     -18.0403      1.00000
     81     -18.0398      1.00000
     82     -18.0334      1.00000
     83     -18.0333      1.00000
     84     -18.0286      1.00000
     85     -18.0283      1.00000
     86     -18.0204      1.00000
     87     -18.0203      1.00000
     88     -18.0194      1.00000
     89     -18.0189      1.00000
     90     -18.0144      1.00000
     91     -18.0142      1.00000
     92     -18.0112      1.00000
     93     -18.0111      1.00000
     94     -18.0081      1.00000
     95     -18.0080      1.00000
     96     -18.0034      1.00000
     97     -18.0032      1.00000
     98     -17.9984      1.00000
     99     -17.9978      1.00000
    100     -17.9976      1.00000
    101     -17.9971      1.00000
    102     -17.9960      1.00000
    103     -17.9908      1.00000
    104     -17.9907      1.00000
    105     -17.9870      1.00000
    106     -17.9869      1.00000
    107     -17.9866      1.00000
    108     -17.9865      1.00000
    109     -17.9838      1.00000
    110     -17.9838      1.00000
    111     -17.9824      1.00000
    112     -17.9823      1.00000
    113     -17.9697      1.00000
    114     -17.9686      1.00000
    115     -17.9636      1.00000
    116     -17.9633      1.00000
    117     -17.9630      1.00000
    118     -17.9628      1.00000
    119     -17.9443      1.00000
    120     -17.9442      1.00000
    121     -17.9421      1.00000
    122     -17.9421      1.00000
    123     -17.9412      1.00000
    124     -17.9401      1.00000
    125     -17.9368      1.00000
    126     -17.9367      1.00000
    127     -17.9340      1.00000
    128     -17.9332      1.00000
    129     -17.9329      1.00000
    130     -17.9321      1.00000
    131     -17.9309      1.00000
    132     -17.9308      1.00000
    133     -17.9218      1.00000
    134     -17.9212      1.00000
    135     -17.9177      1.00000
    136     -17.9129      1.00000
    137     -17.9128      1.00000
    138     -17.9104      1.00000
    139     -17.9103      1.00000
    140     -17.9053      1.00000
    141     -17.9051      1.00000
    142     -17.9006      1.00000
    143     -17.8988      1.00000
    144     -17.8651      1.00000
    145      -6.9119      1.00000
    146      -6.9114      1.00000
    147      -6.8540      1.00000
    148      -6.8538      1.00000
    149      -6.8528      1.00000
    150      -6.8488      1.00000
    151      -6.8487      1.00000
    152      -6.7938      1.00000
    153      -6.7929      1.00000
    154      -6.7911      1.00000
    155      -6.7907      1.00000
    156      -6.7603      1.00000
    157      -6.7601      1.00000
    158      -6.7445      1.00000
    159      -6.7443      1.00000
    160      -6.7426      1.00000
    161      -6.7424      1.00000
    162      -6.7369      1.00000
    163      -6.7368      1.00000
    164      -6.7363      1.00000
    165      -6.7362      1.00000
    166      -6.7285      1.00000
    167      -6.7235      1.00000
    168      -6.7059      1.00000
    169      -6.6922      1.00000
    170      -6.6920      1.00000
    171      -6.6896      1.00000
    172      -6.6895      1.00000
    173      -6.6805      1.00000
    174      -6.6804      1.00000
    175      -6.6035      1.00000
    176      -6.6034      1.00000
    177      -6.5982      1.00000
    178      -6.5980      1.00000
    179      -6.5944      1.00000
    180      -6.5937      1.00000
    181      -5.7159      1.00000
    182      -5.7158      1.00000
    183      -5.7150      1.00000
    184      -5.7149      1.00000
    185      -5.6378      1.00000
    186      -5.6362      1.00000
    187      -5.5873      1.00000
    188      -5.5867      1.00000
    189      -5.5844      1.00000
    190      -5.5839      1.00000
    191      -5.5516      1.00000
    192      -5.5515      1.00000
    193      -5.5045      1.00000
    194      -5.5045      1.00000
    195      -5.5000      1.00000
    196      -5.4999      1.00000
    197      -5.4939      1.00000
    198      -5.4933      1.00000
    199      -5.4876      1.00000
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    796      10.4024      0.00000
    797      10.4885      0.00000
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    799      10.4902      0.00000
    800      10.4903      0.00000
    801      10.4973      0.00000
    802      10.5042      0.00000
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    830      11.0431      0.00000
    831      11.0431      0.00000
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    833      11.0750      0.00000
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    896      12.2597      0.00000
 Fermi energy:         1.2019079785

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4856      1.00000
      2     -19.3310      1.00000
      3     -19.3258      1.00000
      4     -19.3132      1.00000
      5     -19.3129      1.00000
      6     -19.2348      1.00000
      7     -19.2348      1.00000
      8     -19.1845      1.00000
      9     -19.1838      1.00000
     10     -19.1806      1.00000
     11     -19.1805      1.00000
     12     -19.1792      1.00000
     13     -19.1786      1.00000
     14     -19.1558      1.00000
     15     -19.1556      1.00000
     16     -19.1502      1.00000
     17     -19.1500      1.00000
     18     -19.1191      1.00000
     19     -19.1191      1.00000
     20     -19.0909      1.00000
     21     -19.0909      1.00000
     22     -19.0843      1.00000
     23     -19.0841      1.00000
     24     -19.0512      1.00000
     25     -19.0512      1.00000
     26     -19.0467      1.00000
     27     -19.0465      1.00000
     28     -19.0290      1.00000
     29     -19.0288      1.00000
     30     -19.0158      1.00000
     31     -19.0097      1.00000
     32     -19.0042      1.00000
     33     -19.0038      1.00000
     34     -18.9986      1.00000
     35     -18.9981      1.00000
     36     -18.9560      1.00000
     37     -18.2089      1.00000
     38     -18.2060      1.00000
     39     -18.1766      1.00000
     40     -18.1754      1.00000
     41     -18.1742      1.00000
     42     -18.1735      1.00000
     43     -18.0930      1.00000
     44     -18.0930      1.00000
     45     -18.0890      1.00000
     46     -18.0888      1.00000
     47     -18.0880      1.00000
     48     -18.0841      1.00000
     49     -18.0840      1.00000
     50     -18.0808      1.00000
     51     -18.0808      1.00000
     52     -18.0659      1.00000
     53     -18.0657      1.00000
     54     -18.0638      1.00000
     55     -18.0637      1.00000
     56     -18.0196      1.00000
     57     -18.0191      1.00000
     58     -17.9971      1.00000
     59     -17.9964      1.00000
     60     -17.9956      1.00000
     61     -17.9954      1.00000
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     63     -17.9830      1.00000
     64     -17.9452      1.00000
     65     -17.9452      1.00000
     66     -17.9241      1.00000
     67     -17.9240      1.00000
     68     -17.8974      1.00000
     69     -17.8953      1.00000
     70     -17.8886      1.00000
     71     -17.8884      1.00000
     72     -17.8658      1.00000
     73     -17.8341      1.00000
     74     -17.8340      1.00000
     75     -17.7776      1.00000
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     77     -17.7763      1.00000
     78     -17.7763      1.00000
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     80     -17.7627      1.00000
     81     -17.7618      1.00000
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     83     -17.7555      1.00000
     84     -17.7544      1.00000
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     86     -17.7391      1.00000
     87     -17.7391      1.00000
     88     -17.7344      1.00000
     89     -17.7338      1.00000
     90     -17.7328      1.00000
     91     -17.7320      1.00000
     92     -17.7138      1.00000
     93     -17.7137      1.00000
     94     -17.7093      1.00000
     95     -17.7091      1.00000
     96     -17.6917      1.00000
     97     -17.6916      1.00000
     98     -17.6864      1.00000
     99     -17.6860      1.00000
    100     -17.6804      1.00000
    101     -17.6800      1.00000
    102     -17.6762      1.00000
    103     -17.6754      1.00000
    104     -17.6751      1.00000
    105     -17.6749      1.00000
    106     -17.6682      1.00000
    107     -17.6676      1.00000
    108     -17.6609      1.00000
    109     -17.6567      1.00000
    110     -17.6567      1.00000
    111     -17.6548      1.00000
    112     -17.6548      1.00000
    113     -17.6421      1.00000
    114     -17.6419      1.00000
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    117     -17.6282      1.00000
    118     -17.6279      1.00000
    119     -17.6163      1.00000
    120     -17.6162      1.00000
    121     -17.6140      1.00000
    122     -17.6140      1.00000
    123     -17.6139      1.00000
    124     -17.6129      1.00000
    125     -17.6122      1.00000
    126     -17.6122      1.00000
    127     -17.6089      1.00000
    128     -17.6078      1.00000
    129     -17.6077      1.00000
    130     -17.6067      1.00000
    131     -17.6021      1.00000
    132     -17.6014      1.00000
    133     -17.5985      1.00000
    134     -17.5943      1.00000
    135     -17.5942      1.00000
    136     -17.5734      1.00000
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    138     -17.5710      1.00000
    139     -17.5709      1.00000
    140     -17.5651      1.00000
    141     -17.5649      1.00000
    142     -17.5509      1.00000
    143     -17.5483      1.00000
    144     -17.5134      1.00000
    145      -6.3608      1.00000
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    147      -6.3171      1.00000
    148      -6.2590      1.00000
    149      -6.2583      1.00000
    150      -6.2308      1.00000
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    152      -6.2076      1.00000
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    154      -6.1693      1.00000
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    174      -6.0352      1.00000
    175      -6.0306      1.00000
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    177      -5.9759      1.00000
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    179      -5.9696      1.00000
    180      -5.9694      1.00000
    181      -4.8995      1.00000
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    183      -4.8319      1.00000
    184      -4.7421      1.00000
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    186      -4.7200      1.00000
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    192      -4.7162      1.00000
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    198      -4.6504      1.00000
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    200      -4.6277      1.00000
    201      -4.6249      1.00000
    202      -4.6245      1.00000
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    204      -4.5789      1.00000
    205      -4.5785      1.00000
    206      -4.5781      1.00000
    207      -4.5780      1.00000
    208      -4.5730      1.00000
    209      -4.5729      1.00000
    210      -4.5715      1.00000
    211      -4.5713      1.00000
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    214      -4.5479      1.00000
    215      -4.4984      1.00000
    216      -4.4977      1.00000
    217      -4.4356      1.00000
    218      -4.4353      1.00000
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    223      -4.4136      1.00000
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    227      -4.3228      1.00000
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    483      -1.0071      1.00000
    484      -0.9753      1.00000
    485      -0.9750      1.00000
    486      -0.9745      1.00000
    487      -0.9742      1.00000
    488      -0.9693      1.00000
    489      -0.9657      1.00000
    490      -0.9469      1.00000
    491      -0.9464      1.00000
    492      -0.9199      1.00000
    493      -0.9198      1.00000
    494      -0.8971      1.00000
    495      -0.8808      1.00000
    496      -0.8801      1.00000
    497      -0.8784      1.00000
    498      -0.8772      1.00000
    499      -0.8749      1.00000
    500      -0.8742      1.00000
    501      -0.8518      1.00000
    502      -0.8517      1.00000
    503      -0.8502      1.00000
    504      -0.8502      1.00000
    505      -0.7632      1.00000
    506      -0.7620      1.00000
    507      -0.7424      1.00000
    508      -0.7423      1.00000
    509      -0.7330      1.00000
    510      -0.7241      1.00000
    511      -0.7241      1.00000
    512      -0.6745      1.00000
    513      -0.6737      1.00000
    514      -0.6694      1.00000
    515      -0.6692      1.00000
    516      -0.6689      1.00000
    517      -0.6688      1.00000
    518      -0.6164      1.00000
    519      -0.6158      1.00000
    520      -0.5981      1.00000
    521      -0.5980      1.00000
    522      -0.5944      1.00000
    523      -0.5942      1.00000
    524      -0.5087      1.00000
    525      -0.5085      1.00000
    526      -0.5082      1.00000
    527      -0.5075      1.00000
    528      -0.4520      1.00000
    529      -0.4520      1.00000
    530      -0.4512      1.00000
    531      -0.4511      1.00000
    532      -0.3856      1.00000
    533      -0.3528      1.00000
    534      -0.3524      1.00000
    535      -0.3459      1.00000
    536      -0.3452      1.00000
    537      -0.3316      1.00000
    538      -0.3315      1.00000
    539      -0.3311      1.00000
    540      -0.3301      1.00000
    541      -0.3279      1.00000
    542      -0.3278      1.00000
    543      -0.2962      1.00000
    544      -0.2957      1.00000
    545      -0.2819      1.00000
    546      -0.2818      1.00000
    547      -0.2712      1.00000
    548      -0.2708      1.00000
    549      -0.1913      1.00000
    550      -0.1910      1.00000
    551      -0.1905      1.00000
    552      -0.1904      1.00000
    553      -0.1619      1.00000
    554      -0.1581      1.00000
    555      -0.1511      1.00000
    556      -0.1508      1.00000
    557      -0.1505      1.00000
    558      -0.1498      1.00000
    559      -0.1439      1.00000
    560      -0.0993      1.00000
    561      -0.0877      1.00000
    562      -0.0621      1.00000
    563      -0.0616      1.00000
    564      -0.0546      1.00000
    565      -0.0546      1.00000
    566      -0.0451      1.00000
    567      -0.0449      1.00000
    568      -0.0412      1.00000
    569      -0.0410      1.00000
    570      -0.0410      1.00000
    571      -0.0055      1.00000
    572      -0.0054      1.00000
    573       0.0089      1.00000
    574       0.0094      1.00000
    575       0.0847      1.00000
    576       0.0848      1.00000
    577       2.6224      0.00000
    578       2.6236      0.00000
    579       2.6239      0.00000
    580       2.6252      0.00000
    581       2.6422      0.00000
    582       2.6422      0.00000
    583       2.6427      0.00000
    584       2.6427      0.00000
    585       2.6489      0.00000
    586       2.6503      0.00000
    587       2.6591      0.00000
    588       2.6595      0.00000
    589       2.6601      0.00000
    590       2.6607      0.00000
    591       2.6631      0.00000
    592       2.6642      0.00000
    593       2.6654      0.00000
    594       2.6654      0.00000
    595       2.6707      0.00000
    596       2.6718      0.00000
    597       2.6925      0.00000
    598       2.6933      0.00000
    599       2.6934      0.00000
    600       2.6969      0.00000
    601       2.6970      0.00000
    602       2.6975      0.00000
    603       2.6976      0.00000
    604       2.6986      0.00000
    605       2.6988      0.00000
    606       2.6993      0.00000
    607       2.6995      0.00000
    608       2.7288      0.00000
    609       2.7289      0.00000
    610       2.7409      0.00000
    611       2.7420      0.00000
    612       2.7495      0.00000
    613       2.7664      0.00000
    614       2.7664      0.00000
    615       2.7784      0.00000
    616       2.7785      0.00000
    617       2.7801      0.00000
    618       2.7801      0.00000
    619       2.8729      0.00000
    620       2.8734      0.00000
    621       2.8735      0.00000
    622       2.8739      0.00000
    623       2.9035      0.00000
    624       2.9046      0.00000
    625       2.9341      0.00000
    626       2.9347      0.00000
    627       2.9351      0.00000
    628       2.9359      0.00000
    629       2.9370      0.00000
    630       2.9376      0.00000
    631       2.9422      0.00000
    632       2.9951      0.00000
    633       2.9953      0.00000
    634       2.9984      0.00000
    635       2.9986      0.00000
    636       3.0047      0.00000
    637       3.0054      0.00000
    638       3.0081      0.00000
    639       3.0082      0.00000
    640       3.0091      0.00000
    641       3.0092      0.00000
    642       3.0205      0.00000
    643       3.0205      0.00000
    644       3.0296      0.00000
    645       3.0366      0.00000
    646       3.0954      0.00000
    647       3.1440      0.00000
    648       3.1441      0.00000
    649       3.2088      0.00000
    650       3.2764      0.00000
    651       3.2773      0.00000
    652       3.2816      0.00000
    653       3.2874      0.00000
    654       3.3034      0.00000
    655       3.3034      0.00000
    656       3.3065      0.00000
    657       3.3067      0.00000
    658       3.3110      0.00000
    659       3.3111      0.00000
    660       3.3664      0.00000
    661       3.3665      0.00000
    662       3.3701      0.00000
    663       3.3701      0.00000
    664       3.3715      0.00000
    665       3.3717      0.00000
    666       3.3722      0.00000
    667       3.3730      0.00000
    668       3.3733      0.00000
    669       3.3743      0.00000
    670       3.3893      0.00000
    671       3.4075      0.00000
    672       3.4083      0.00000
    673       3.4139      0.00000
    674       3.4142      0.00000
    675       3.4196      0.00000
    676       3.4196      0.00000
    677       3.4395      0.00000
    678       3.4396      0.00000
    679       3.4406      0.00000
    680       3.4407      0.00000
    681       3.4435      0.00000
    682       3.4451      0.00000
    683       3.4490      0.00000
    684       3.4520      0.00000
    685       3.4532      0.00000
    686       3.4535      0.00000
    687       3.4546      0.00000
    688       3.4672      0.00000
    689       3.4675      0.00000
    690       3.4712      0.00000
    691       3.4713      0.00000
    692       3.4755      0.00000
    693       3.4756      0.00000
    694       3.5208      0.00000
    695       3.5222      0.00000
    696       3.5271      0.00000
    697       3.5531      0.00000
    698       3.5531      0.00000
    699       3.5549      0.00000
    700       3.5550      0.00000
    701       3.5614      0.00000
    702       3.5615      0.00000
    703       3.5786      0.00000
    704       3.5796      0.00000
    705       3.5802      0.00000
    706       3.5806      0.00000
    707       3.5870      0.00000
    708       3.5879      0.00000
    709       3.6067      0.00000
    710       3.6068      0.00000
    711       3.6071      0.00000
    712       3.6071      0.00000
    713       3.6221      0.00000
    714       3.6224      0.00000
    715       3.6803      0.00000
    716       3.6805      0.00000
    717       3.6807      0.00000
    718       3.6809      0.00000
    719       3.6990      0.00000
    720       3.6991      0.00000
    721       3.7031      0.00000
    722       3.7031      0.00000
    723       3.7037      0.00000
    724       3.7038      0.00000
    725       3.7406      0.00000
    726       3.7407      0.00000
    727       3.7523      0.00000
    728       3.7529      0.00000
    729       3.7530      0.00000
    730       3.7534      0.00000
    731       3.7595      0.00000
    732       3.7596      0.00000
    733       3.7651      0.00000
    734       3.7654      0.00000
    735       3.7708      0.00000
    736       3.7709      0.00000
    737       3.7740      0.00000
    738       3.7741      0.00000
    739       3.8078      0.00000
    740       3.8079      0.00000
    741       3.8138      0.00000
    742       3.8147      0.00000
    743       3.8147      0.00000
    744       3.8153      0.00000
    745       3.8208      0.00000
    746       3.8209      0.00000
    747       3.8242      0.00000
    748       3.8251      0.00000
    749       3.8578      0.00000
    750       3.8584      0.00000
    751       3.9058      0.00000
    752       3.9069      0.00000
    753       3.9082      0.00000
    754       3.9098      0.00000
    755       3.9106      0.00000
    756       3.9691      0.00000
    757       6.9774      0.00000
    758       8.0285      0.00000
    759       8.0315      0.00000
    760       8.1237      0.00000
    761       8.1245      0.00000
    762       8.7391      0.00000
    763       8.7392      0.00000
    764       8.9262      0.00000
    765       8.9269      0.00000
    766       8.9294      0.00000
    767       8.9303      0.00000
    768       9.2008      0.00000
    769       9.2009      0.00000
    770       9.3698      0.00000
    771       9.3700      0.00000
    772       9.3734      0.00000
    773       9.3735      0.00000
    774       9.5232      0.00000
    775       9.5233      0.00000
    776       9.7231      0.00000
    777       9.7231      0.00000
    778       9.7253      0.00000
    779       9.7255      0.00000
    780       9.9353      0.00000
    781       9.9353      0.00000
    782       9.9386      0.00000
    783       9.9386      0.00000
    784      10.0355      0.00000
    785      10.0413      0.00000
    786      10.0746      0.00000
    787      10.0748      0.00000
    788      10.2469      0.00000
    789      10.2477      0.00000
    790      10.2499      0.00000
    791      10.2506      0.00000
    792      10.5521      0.00000
    793      10.5529      0.00000
    794      10.5600      0.00000
    795      10.5603      0.00000
    796      10.9162      0.00000
    797      10.9162      0.00000
    798      10.9171      0.00000
    799      10.9171      0.00000
    800      10.9329      0.00000
    801      11.0227      0.00000
    802      11.0232      0.00000
    803      11.0373      0.00000
    804      11.0381      0.00000
    805      11.0394      0.00000
    806      11.0398      0.00000
    807      11.0459      0.00000
    808      11.0461      0.00000
    809      11.0556      0.00000
    810      11.0558      0.00000
    811      11.0801      0.00000
    812      11.0803      0.00000
    813      11.0907      0.00000
    814      11.0909      0.00000
    815      11.1058      0.00000
    816      11.1123      0.00000
    817      11.1411      0.00000
    818      11.1411      0.00000
    819      11.2640      0.00000
    820      11.2651      0.00000
    821      11.2806      0.00000
    822      11.2810      0.00000
    823      11.2999      0.00000
    824      11.3284      0.00000
    825      11.3284      0.00000
    826      11.3726      0.00000
    827      11.3727      0.00000
    828      11.3750      0.00000
    829      11.3750      0.00000
    830      11.3811      0.00000
    831      11.3812      0.00000
    832      11.4236      0.00000
    833      11.4248      0.00000
    834      11.4302      0.00000
    835      11.4311      0.00000
    836      11.5564      0.00000
    837      11.5565      0.00000
    838      11.5879      0.00000
    839      11.5922      0.00000
    840      11.6381      0.00000
    841      11.6382      0.00000
    842      11.6410      0.00000
    843      11.6412      0.00000
    844      11.6646      0.00000
    845      11.6647      0.00000
    846      11.6703      0.00000
    847      11.6712      0.00000
    848      11.6720      0.00000
    849      11.6730      0.00000
    850      11.7301      0.00000
    851      11.7302      0.00000
    852      11.7490      0.00000
    853      11.7497      0.00000
    854      11.7865      0.00000
    855      11.7867      0.00000
    856      11.7882      0.00000
    857      11.7887      0.00000
    858      11.7888      0.00000
    859      11.8175      0.00000
    860      11.8262      0.00000
    861      11.8467      0.00000
    862      11.8472      0.00000
    863      11.8551      0.00000
    864      11.8553      0.00000
    865      11.8573      0.00000
    866      11.8577      0.00000
    867      11.9138      0.00000
    868      11.9144      0.00000
    869      11.9196      0.00000
    870      11.9203      0.00000
    871      11.9922      0.00000
    872      11.9950      0.00000
    873      11.9961      0.00000
    874      12.0367      0.00000
    875      12.0436      0.00000
    876      12.1849      0.00000
    877      12.2093      0.00000
    878      12.2104      0.00000
    879      12.2147      0.00000
    880      12.2147      0.00000
    881      12.2161      0.00000
    882      12.2163      0.00000
    883      12.2231      0.00000
    884      12.2242      0.00000
    885      12.2742      0.00000
    886      12.2743      0.00000
    887      12.4032      0.00000
    888      12.4875      0.00000
    889      12.4878      0.00000
    890      12.5137      0.00000
    891      12.5161      0.00000
    892      12.5430      0.00000
    893      12.5469      0.00000
    894      12.5501      0.00000
    895      12.5612      0.00000
    896      12.6114      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.695  -0.065  -0.100  -0.048  -0.150 -11.086  -0.063  -0.097
 -0.065 -10.969   0.035  -0.123  -0.025  -0.063 -11.350   0.034
 -0.100   0.035 -10.513   0.040   0.140  -0.097   0.034 -10.909
 -0.048  -0.123   0.040 -10.719   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.662  -0.145  -0.024   0.135
-11.086  -0.063  -0.097  -0.047  -0.145 -11.438  -0.061  -0.093
 -0.063 -11.350   0.034  -0.119  -0.024  -0.061 -11.694   0.033
 -0.097   0.034 -10.909   0.039   0.135  -0.093   0.033 -11.267
 -0.047  -0.119   0.039 -11.109   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.053  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.029   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.705   0.029   0.222   0.105   0.095  -8.202   0.028   0.215
  0.029  -7.555  -0.031   0.004   0.024   0.028  -8.056  -0.030
  0.222  -0.031  -7.892  -0.008  -0.234   0.215  -0.030  -8.383
  0.105   0.004  -0.008  -7.600  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.234  -0.125  -7.715   0.092   0.024  -0.227
 -8.202   0.028   0.215   0.102   0.092  -8.656   0.027   0.207
  0.028  -8.056  -0.030   0.004   0.024   0.027  -8.515  -0.029
  0.215  -0.030  -8.383  -0.007  -0.227   0.207  -0.029  -8.832
  0.102   0.004  -0.007  -8.100  -0.121   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.121  -8.210   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.024  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.010  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.030  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.011  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.954  -0.287   2.055  -1.575   1.818  -9.300   0.345  -1.310   1.886  -1.205  -0.690   0.114  -0.707  -0.182  -0.975   0.108
 -0.287  10.829   0.342   0.036  -1.918   0.343  -8.523  -0.399   0.037   1.997   0.189  -0.036   0.787  -0.288  -0.032  -0.116
  2.055   0.342   9.185  -2.105  -2.454  -1.308  -0.399  -8.234   1.795   1.626   0.096  -0.066   0.004  -1.296  -0.124   0.011
 -1.575   0.036  -2.105  10.094   0.551   1.888   0.035   1.792  -7.997  -0.834  -0.494   0.046   0.034   0.515   0.744  -0.007
  1.818  -1.918  -2.454   0.551   9.920  -1.205   1.995   1.631  -0.831  -8.385   0.706  -0.077  -1.037   0.223   0.260   0.164
 -9.300   0.343  -1.308   1.888  -1.205   8.912  -0.410   0.644  -2.199   0.690   0.738  -0.141   0.722   0.166   1.077  -0.107
  0.345  -8.523  -0.399   0.035   1.995  -0.410   7.536   0.465  -0.113  -2.091  -0.195   0.043  -0.823   0.309   0.045   0.130
 -1.310  -0.399  -8.234   1.792   1.631   0.644   0.465   8.471  -1.568  -0.879  -0.110   0.063   0.025   1.418   0.032  -0.013
  1.886   0.037   1.795  -7.997  -0.831  -2.199  -0.113  -1.568   7.192   1.124   0.536  -0.073  -0.021  -0.547  -0.805   0.003
 -1.205   1.997   1.626  -0.834  -8.385   0.690  -2.091  -0.879   1.124   8.087  -0.806   0.113   1.102  -0.195  -0.350  -0.183
 -0.690   0.189   0.096  -0.494   0.706   0.738  -0.195  -0.110   0.536  -0.806   3.295  -0.615   0.080   0.037  -0.070  -0.017
  0.114  -0.036  -0.066   0.046  -0.077  -0.141   0.043   0.063  -0.073   0.113  -0.615   0.143  -0.018  -0.003   0.012   0.004
 -0.707   0.787   0.004   0.034  -1.037   0.722  -0.823   0.025  -0.021   1.102   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.288  -1.296   0.515   0.223   0.166   0.309   1.418  -0.547  -0.195   0.037  -0.003  -0.023   0.510   0.065   0.004
 -0.975  -0.032  -0.124   0.744   0.260   1.077   0.045   0.032  -0.805  -0.350  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.208  -0.056  -0.017  -0.007  -0.048  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.137   0.069   0.017  -0.003  -0.012  -0.010  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.681  -0.020   2.709  -0.246   2.497  -5.094   0.044  -2.087   0.283  -1.986   0.011  -0.037  -0.318  -0.183  -0.193   0.035
 -0.020   9.220   0.066   0.176  -0.878   0.040  -6.245  -0.074  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.709   0.066   5.228  -1.981  -3.030  -2.093  -0.081  -3.207   1.635   2.327  -0.077  -0.024   0.024  -0.338  -0.217   0.005
 -0.246   0.176  -1.981   8.203  -0.113   0.287  -0.127   1.628  -5.445  -0.003  -0.084  -0.040   0.014   0.275   0.207  -0.006
  2.497  -0.878  -3.030  -0.113   6.946  -1.992   0.751   2.331   0.003  -4.502   0.053   0.067  -0.342   0.180  -0.038   0.023
 -5.094   0.040  -2.093   0.287  -1.992   3.245  -0.047   1.643  -0.244   1.572  -0.024   0.030   0.227   0.138   0.117  -0.025
  0.044  -6.245  -0.081  -0.127   0.751  -0.047   4.125   0.067   0.089  -0.611   0.006  -0.003  -0.195   0.072   0.040   0.011
 -2.087  -0.074  -3.207   1.628   2.331   1.643   0.067   1.771  -1.307  -1.830   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.283  -0.125   1.635  -5.445   0.003  -0.244   0.089  -1.307   3.524   0.016   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.986   0.756   2.327  -0.003  -4.502   1.572  -0.611  -1.830   0.016   2.779  -0.012  -0.050   0.236  -0.140   0.047  -0.017
  0.011  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.030  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.275   0.180   0.138   0.072   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.039   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.047  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.005  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.313
    2        0.503   0.794   6.018   7.315
    3        0.502   0.792   6.018   7.312
    4        0.503   0.794   6.018   7.315
    5        0.503   0.793   6.018   7.313
    6        0.503   0.793   6.017   7.313
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.314
    9        0.503   0.793   6.018   7.313
   10        0.503   0.793   6.018   7.314
   11        0.503   0.793   6.018   7.314
   12        0.503   0.793   6.018   7.313
   13        0.503   0.794   6.018   7.315
   14        0.503   0.793   6.018   7.313
   15        0.503   0.793   6.017   7.313
   16        0.503   0.793   6.018   7.313
   17        0.503   0.794   6.018   7.315
   18        0.502   0.792   6.018   7.312
   19        0.503   0.793   6.018   7.313
   20        0.503   0.794   6.018   7.315
   21        0.502   0.792   6.018   7.312
   22        0.503   0.794   6.018   7.315
   23        0.503   0.793   6.018   7.313
   24        0.503   0.793   6.017   7.313
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.314
   27        0.503   0.793   6.018   7.313
   28        0.503   0.793   6.018   7.314
   29        0.503   0.793   6.018   7.314
   30        0.503   0.792   6.018   7.313
   31        0.503   0.794   6.018   7.315
   32        0.503   0.793   6.018   7.313
   33        0.503   0.793   6.017   7.313
   34        0.503   0.793   6.018   7.313
   35        0.503   0.794   6.018   7.315
   36        0.502   0.792   6.018   7.312
   37        1.599   3.543   0.000   5.142
   38        1.600   3.542   0.000   5.141
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.543   0.000   5.142
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.561   0.000   5.159
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.159
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.562   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.543   0.000   5.142
   88        1.600   3.542   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.561   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.543   0.000   5.142
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.543   0.000   5.142
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.159
  117        1.599   3.543   0.000   5.142
  118        1.600   3.541   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.561   0.000   5.159
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.159
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.543   0.000   5.142
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.541   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.561   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.543   0.000   5.142
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.020   0.000   1.679
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.020   0.000   1.679
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.041 576.804 216.6381065.482



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.217   3.306
    2        0.021   0.069   3.217   3.306
    3        0.021   0.069   3.218   3.307
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.217   3.307
    6        0.021   0.069   3.218   3.307
    7        0.021   0.069   3.217   3.306
    8        0.021   0.069   3.217   3.306
    9        0.021   0.069   3.217   3.307
   10        0.021   0.069   3.217   3.306
   11        0.021   0.069   3.217   3.306
   12        0.021   0.069   3.217   3.307
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.217   3.307
   15        0.021   0.069   3.217   3.307
   16        0.021   0.069   3.217   3.306
   17        0.021   0.069   3.217   3.306
   18        0.021   0.069   3.217   3.307
   19        0.021   0.069   3.217   3.306
   20        0.021   0.069   3.217   3.306
   21        0.021   0.069   3.217   3.307
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.217   3.307
   24        0.021   0.069   3.218   3.307
   25        0.021   0.069   3.217   3.306
   26        0.021   0.069   3.217   3.306
   27        0.021   0.069   3.217   3.306
   28        0.021   0.069   3.217   3.306
   29        0.021   0.069   3.217   3.306
   30        0.021   0.069   3.217   3.307
   31        0.021   0.069   3.216   3.306
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.218   3.307
   34        0.021   0.069   3.217   3.306
   35        0.021   0.069   3.217   3.306
   36        0.021   0.069   3.217   3.307
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.053
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.142
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.008   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.142
   52        0.012   0.130   0.000   0.142
   53        0.006   0.137   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.053
   58        0.009   0.044   0.000   0.053
   59        0.012   0.131   0.000   0.142
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.053
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.130   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.130   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.053
   83        0.012   0.130   0.000   0.142
   84        0.012   0.130   0.000   0.142
   85        0.006   0.136   0.000   0.142
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.142
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.137   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.008   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.053
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.142
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.008   0.044   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.142
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.142
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.008   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.141
  125        0.006   0.137   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.053
  130        0.009   0.044   0.000   0.053
  131        0.012   0.131   0.000   0.142
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.053
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.130   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.130   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.053
  155        0.012   0.130   0.000   0.142
  156        0.012   0.130   0.000   0.142
  157        0.006   0.136   0.000   0.142
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.044   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.142
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.137   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.008   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.053
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.142
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.008   0.044   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.142
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.823 115.809 136.925

    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      1.0270: real time      1.0276
    STRESS:  cpu time      7.3372: real time      7.3421
    FORCOR:  cpu time      1.1388: real time      1.1393
    FORHAR:  cpu time      0.0290: real time      0.0289
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3254.74778  3254.74778  3254.74778
  Ewald  -23386.32994-17307.12417-19278.94892    -0.13645     0.04411  1352.71277
  Hartree  8100.00568 10883.70022 10207.87136    -0.09090    -0.00496   652.36548
  E(xc)   -6626.63545 -6634.11819 -6631.28141     0.00005     0.00091     2.82591
  Local   -3722.62452-12462.37738 -9859.80031     0.23068    -0.03682 -2045.24997
  n-local -2854.57639 -2778.70320 -2808.12719    -0.00049    -0.00188     0.26074
  augment  2454.86402  2406.68455  2426.52984    -0.00106    -0.00253    -4.26881
  Kinetic 22780.06677 22636.45068 22686.95628     0.00512    -0.00487    41.27961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.48205    -0.73971    -2.05257     0.00696    -0.00603    -0.07426
  in kB      -0.28744    -0.44107    -1.22390     0.00415    -0.00359    -0.04428
  external pressure =       -0.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.97
      direct lattice vectors                 reciprocal lattice vectors
    11.352191165 -0.000010130  0.454614718     0.088216864  0.000000121 -0.003199869
    -0.000020239 16.163486926  0.000055621     0.000000064  0.061867839 -0.000000215
     0.531936277  0.000050467 14.664895667    -0.002734741 -0.000000238  0.068289249

  length of vectors
    11.361290367 16.163486926 14.674539895     0.088274879  0.061867839  0.068343985


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.329E+02 0.191E+02 0.177E+02   0.309E+02 -.187E+02 -.173E+02   0.207E+01 -.545E+00 -.497E+00   0.563E-02 0.802E-02 -.164E-02
   -.333E+02 -.165E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.203E+01 0.490E+00 -.426E+00   0.239E-02 -.134E-02 -.209E-03
   -.329E+02 0.191E+02 0.177E+02   0.309E+02 -.186E+02 -.173E+02   0.208E+01 -.544E+00 -.499E+00   0.916E-02 0.502E-02 -.575E-02
   -.335E+02 -.163E+02 0.180E+02   0.316E+02 0.158E+02 -.177E+02   0.204E+01 0.493E+00 -.431E+00   0.386E-02 -.420E-02 0.165E-02
   -.328E+02 0.190E+02 0.176E+02   0.308E+02 -.185E+02 -.172E+02   0.208E+01 -.538E+00 -.491E+00   0.735E-02 0.391E-02 -.882E-02
   -.334E+02 -.162E+02 0.179E+02   0.315E+02 0.158E+02 -.175E+02   0.204E+01 0.489E+00 -.428E+00   0.198E-02 -.174E-02 0.425E-02
   -.329E+02 0.162E+02 0.182E+02   0.310E+02 -.157E+02 -.177E+02   0.206E+01 -.529E+00 -.475E+00   -.874E-02 0.157E-03 0.265E-02
   -.328E+02 -.163E+02 0.180E+02   0.309E+02 0.158E+02 -.175E+02   0.206E+01 0.530E+00 -.464E+00   -.118E-01 -.581E-02 0.416E-02
   -.329E+02 0.164E+02 0.182E+02   0.309E+02 -.159E+02 -.178E+02   0.206E+01 -.537E+00 -.475E+00   -.869E-02 0.214E-02 0.920E-02
   -.329E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.532E+00 -.475E+00   -.706E-02 -.187E-02 0.283E-02
   -.329E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.206E+01 -.531E+00 -.464E+00   -.110E-01 0.502E-02 0.261E-02
   -.328E+02 -.165E+02 0.182E+02   0.309E+02 0.160E+02 -.178E+02   0.206E+01 0.535E+00 -.474E+00   -.918E-02 -.193E-02 0.845E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.494E+00 -.430E+00   0.363E-02 0.566E-02 0.240E-02
   -.328E+02 -.190E+02 0.177E+02   0.308E+02 0.185E+02 -.172E+02   0.208E+01 0.537E+00 -.492E+00   0.691E-02 -.240E-02 -.831E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.490E+00 -.428E+00   0.339E-02 0.170E-02 0.325E-02
   -.329E+02 -.191E+02 0.177E+02   0.309E+02 0.186E+02 -.173E+02   0.208E+01 0.544E+00 -.496E+00   0.534E-02 -.732E-02 -.200E-02
   -.333E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.489E+00 -.426E+00   0.185E-02 0.444E-03 0.242E-03
   -.330E+02 -.191E+02 0.177E+02   0.310E+02 0.186E+02 -.172E+02   0.208E+01 0.546E+00 -.498E+00   0.767E-02 -.570E-02 -.653E-02
   -.328E+02 0.191E+02 0.177E+02   0.309E+02 -.186E+02 -.173E+02   0.207E+01 -.544E+00 -.496E+00   0.605E-02 0.746E-02 -.185E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.203E+01 0.489E+00 -.425E+00   0.152E-02 -.724E-03 -.615E-03
   -.329E+02 0.191E+02 0.177E+02   0.309E+02 -.186E+02 -.173E+02   0.208E+01 -.544E+00 -.499E+00   0.843E-02 0.485E-02 -.553E-02
   -.335E+02 -.163E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.492E+00 -.430E+00   0.406E-02 -.362E-02 0.144E-02
   -.328E+02 0.190E+02 0.176E+02   0.308E+02 -.185E+02 -.172E+02   0.208E+01 -.539E+00 -.491E+00   0.720E-02 0.434E-02 -.909E-02
   -.335E+02 -.162E+02 0.179E+02   0.315E+02 0.158E+02 -.175E+02   0.204E+01 0.489E+00 -.428E+00   0.168E-02 -.150E-02 0.392E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.177E+02   0.206E+01 -.531E+00 -.474E+00   -.809E-02 0.103E-02 0.205E-02
   -.328E+02 -.163E+02 0.180E+02   0.309E+02 0.158E+02 -.175E+02   0.206E+01 0.530E+00 -.463E+00   -.113E-01 -.488E-02 0.292E-02
   -.329E+02 0.164E+02 0.182E+02   0.309E+02 -.159E+02 -.178E+02   0.206E+01 -.537E+00 -.475E+00   -.811E-02 0.190E-02 0.874E-02
   -.329E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.177E+02   0.206E+01 0.531E+00 -.474E+00   -.605E-02 -.988E-03 0.245E-02
   -.329E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.206E+01 -.530E+00 -.464E+00   -.102E-01 0.464E-02 0.275E-02
   -.328E+02 -.165E+02 0.182E+02   0.309E+02 0.160E+02 -.178E+02   0.206E+01 0.536E+00 -.474E+00   -.884E-02 -.219E-02 0.808E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.493E+00 -.430E+00   0.341E-02 0.524E-02 0.210E-02
   -.328E+02 -.190E+02 0.177E+02   0.308E+02 0.185E+02 -.172E+02   0.208E+01 0.538E+00 -.492E+00   0.775E-02 -.293E-02 -.813E-02
   -.334E+02 0.163E+02 0.179E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.490E+00 -.428E+00   0.255E-02 0.199E-02 0.358E-02
   -.329E+02 -.191E+02 0.177E+02   0.309E+02 0.186E+02 -.173E+02   0.207E+01 0.545E+00 -.496E+00   0.545E-02 -.834E-02 -.186E-02
   -.333E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.489E+00 -.426E+00   0.118E-02 0.165E-03 0.557E-03
   -.330E+02 -.191E+02 0.177E+02   0.310E+02 0.186E+02 -.172E+02   0.208E+01 0.546E+00 -.498E+00   0.746E-02 -.553E-02 -.659E-02
   -.807E+02 0.213E+02 -.987E+02   0.107E+03 -.322E+02 0.108E+03   -.260E+02 0.109E+02 -.891E+01   0.960E-03 -.388E-02 -.963E-02
   0.877E+02 0.100E+03 0.633E+02   -.114E+03 -.105E+03 -.788E+02   0.262E+02 0.436E+01 0.155E+02   -.952E-02 -.274E-02 0.443E-02
   -.824E+02 -.189E+02 -.991E+02   0.109E+03 0.295E+02 0.108E+03   -.261E+02 -.106E+02 -.907E+01   0.186E-03 0.631E-02 -.688E-02
   0.861E+02 -.984E+02 0.632E+02   -.112E+03 0.103E+03 -.786E+02   0.262E+02 -.433E+01 0.153E+02   -.523E-02 0.571E-02 0.253E-03
   -.990E+02 0.560E+01 0.609E+02   0.111E+03 0.103E+02 -.767E+02   -.123E+02 -.159E+02 0.158E+02   0.499E-02 0.165E-01 -.581E-02
   -.100E+03 -.386E+01 0.604E+02   0.112E+03 -.120E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   0.538E-02 -.147E-01 0.267E-03
   0.116E+03 -.563E+02 -.371E+02   -.130E+03 0.601E+02 0.611E+02   0.136E+02 -.386E+01 -.240E+02   -.326E-03 -.167E-02 0.877E-02
   0.116E+03 0.572E+02 -.367E+02   -.130E+03 -.605E+02 0.606E+02   0.137E+02 0.323E+01 -.240E+02   -.395E-03 0.588E-02 0.942E-02
   -.805E+02 0.215E+02 -.984E+02   0.106E+03 -.325E+02 0.107E+03   -.259E+02 0.110E+02 -.890E+01   0.113E-02 -.341E-02 -.838E-02
   0.876E+02 0.100E+03 0.635E+02   -.114E+03 -.105E+03 -.790E+02   0.262E+02 0.436E+01 0.155E+02   -.648E-02 -.363E-02 0.416E-03
   -.824E+02 -.190E+02 -.994E+02   0.108E+03 0.295E+02 0.108E+03   -.261E+02 -.105E+02 -.907E+01   0.210E-03 0.537E-02 -.103E-01
   0.862E+02 -.983E+02 0.632E+02   -.112E+03 0.103E+03 -.785E+02   0.262E+02 -.435E+01 0.153E+02   -.444E-02 0.671E-02 0.436E-02
   -.990E+02 0.570E+01 0.611E+02   0.111E+03 0.101E+02 -.770E+02   -.123E+02 -.158E+02 0.159E+02   0.365E-02 0.133E-01 -.225E-02
   -.100E+03 -.387E+01 0.604E+02   0.112E+03 -.120E+02 -.761E+02   -.124E+02 0.159E+02 0.157E+02   0.834E-02 -.153E-01 -.256E-02
   0.116E+03 -.563E+02 -.372E+02   -.130E+03 0.601E+02 0.612E+02   0.136E+02 -.385E+01 -.240E+02   -.202E-02 -.272E-02 0.537E-02
   0.116E+03 0.571E+02 -.366E+02   -.130E+03 -.603E+02 0.606E+02   0.137E+02 0.319E+01 -.240E+02   0.199E-02 0.595E-02 0.689E-02
   -.806E+02 0.215E+02 -.985E+02   0.107E+03 -.324E+02 0.107E+03   -.259E+02 0.109E+02 -.889E+01   -.167E-02 -.266E-02 -.715E-02
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.262E+02 0.436E+01 0.155E+02   -.826E-02 -.420E-02 -.926E-04
   -.826E+02 -.189E+02 -.994E+02   0.109E+03 0.294E+02 0.108E+03   -.261E+02 -.105E+02 -.906E+01   0.478E-05 0.314E-02 -.124E-01
   0.862E+02 -.981E+02 0.632E+02   -.112E+03 0.102E+03 -.786E+02   0.262E+02 -.435E+01 0.153E+02   -.175E-02 0.927E-02 0.662E-02
   -.989E+02 0.545E+01 0.608E+02   0.111E+03 0.104E+02 -.766E+02   -.123E+02 -.159E+02 0.158E+02   0.542E-02 0.145E-01 -.383E-02
   -.999E+02 -.393E+01 0.604E+02   0.112E+03 -.120E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   0.568E-02 -.144E-01 -.270E-02
   0.116E+03 -.563E+02 -.372E+02   -.130E+03 0.602E+02 0.612E+02   0.136E+02 -.386E+01 -.240E+02   -.533E-03 -.112E-02 0.747E-02
   0.116E+03 0.571E+02 -.369E+02   -.130E+03 -.602E+02 0.609E+02   0.137E+02 0.319E+01 -.240E+02   -.171E-02 0.469E-02 0.886E-02
   -.813E+02 0.204E+02 -.991E+02   0.107E+03 -.314E+02 0.108E+03   -.259E+02 0.110E+02 -.898E+01   0.438E-02 -.635E-02 -.729E-02
   0.873E+02 0.100E+03 0.632E+02   -.113E+03 -.104E+03 -.786E+02   0.262E+02 0.447E+01 0.153E+02   -.134E-01 -.102E-01 0.452E-02
   -.813E+02 -.204E+02 -.990E+02   0.107E+03 0.314E+02 0.108E+03   -.259E+02 -.110E+02 -.898E+01   0.380E-02 0.399E-02 -.626E-02
   0.872E+02 -.100E+03 0.633E+02   -.113E+03 0.104E+03 -.786E+02   0.262E+02 -.447E+01 0.153E+02   -.125E-01 0.512E-02 0.411E-02
   -.991E+02 0.618E+01 0.605E+02   0.111E+03 0.977E+01 -.763E+02   -.123E+02 -.160E+02 0.157E+02   0.850E-02 0.142E-01 -.608E-02
   -.991E+02 -.636E+01 0.606E+02   0.111E+03 -.957E+01 -.764E+02   -.123E+02 0.159E+02 0.158E+02   0.889E-02 -.161E-01 -.232E-02
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   -.991E+02 -.553E+01 0.609E+02   0.111E+03 -.103E+02 -.767E+02   -.123E+02 0.159E+02 0.158E+02   0.407E-02 -.156E-01 -.433E-02
   0.116E+03 -.572E+02 -.366E+02   -.130E+03 0.604E+02 0.606E+02   0.137E+02 -.326E+01 -.240E+02   0.433E-03 -.639E-02 0.914E-02
   0.116E+03 0.563E+02 -.372E+02   -.130E+03 -.601E+02 0.612E+02   0.136E+02 0.385E+01 -.240E+02   -.229E-02 0.294E-02 0.561E-02
   0.776E+01 -.177E+02 -.271E+01   -.734E+01 0.169E+02 0.351E+01   -.414E+00 0.734E+00 -.775E+00   -.114E-02 -.766E-03 -.179E-02
   0.806E+01 0.195E+02 -.323E+01   -.759E+01 -.187E+02 0.401E+01   -.471E+00 -.832E+00 -.767E+00   -.104E-02 0.110E-02 0.885E-03
   0.772E+01 -.177E+02 -.267E+01   -.729E+01 0.169E+02 0.346E+01   -.421E+00 0.743E+00 -.764E+00   -.992E-03 0.337E-03 -.713E-04
   0.806E+01 0.195E+02 -.337E+01   -.760E+01 -.186E+02 0.414E+01   -.457E+00 -.806E+00 -.746E+00   0.227E-03 0.113E-02 -.965E-03
   0.773E+01 -.176E+02 -.273E+01   -.730E+01 0.168E+02 0.351E+01   -.423E+00 0.740E+00 -.768E+00   -.484E-03 0.197E-03 0.103E-02
   0.808E+01 0.194E+02 -.334E+01   -.761E+01 -.186E+02 0.413E+01   -.476E+00 -.807E+00 -.765E+00   -.104E-02 0.437E-04 -.120E-02
   0.760E+01 -.191E+02 -.292E+01   -.715E+01 0.183E+02 0.373E+01   -.452E+00 0.766E+00 -.788E+00   -.132E-02 -.224E-02 -.489E-03
   0.766E+01 0.191E+02 -.299E+01   -.719E+01 -.183E+02 0.379E+01   -.458E+00 -.763E+00 -.790E+00   -.156E-02 0.109E-02 0.107E-03
   0.767E+01 -.191E+02 -.298E+01   -.720E+01 0.183E+02 0.378E+01   -.457E+00 0.769E+00 -.791E+00   -.154E-02 -.176E-02 0.650E-05
   0.763E+01 0.191E+02 -.288E+01   -.718E+01 -.183E+02 0.369E+01   -.449E+00 -.768E+00 -.798E+00   -.242E-03 0.247E-02 0.134E-03
   0.761E+01 -.192E+02 -.287E+01   -.716E+01 0.184E+02 0.369E+01   -.447E+00 0.774E+00 -.801E+00   -.432E-03 -.234E-02 0.467E-04
   0.757E+01 0.190E+02 -.295E+01   -.713E+01 -.182E+02 0.375E+01   -.446E+00 -.759E+00 -.786E+00   -.114E-02 0.226E-02 -.788E-03
   0.809E+01 -.194E+02 -.334E+01   -.761E+01 0.185E+02 0.412E+01   -.478E+00 0.798E+00 -.762E+00   -.898E-03 -.125E-03 -.143E-02
   0.774E+01 0.177E+02 -.269E+01   -.730E+01 -.169E+02 0.348E+01   -.425E+00 -.739E+00 -.769E+00   -.741E-03 0.321E-03 0.344E-04
   0.806E+01 -.195E+02 -.329E+01   -.758E+01 0.186E+02 0.406E+01   -.471E+00 0.824E+00 -.753E+00   -.748E-03 -.108E-02 0.523E-03
   0.774E+01 0.176E+02 -.272E+01   -.730E+01 -.168E+02 0.350E+01   -.426E+00 -.738E+00 -.767E+00   -.491E-03 -.928E-04 0.717E-03
   0.806E+01 -.194E+02 -.341E+01   -.760E+01 0.186E+02 0.417E+01   -.454E+00 0.799E+00 -.744E+00   0.190E-03 -.138E-02 -.636E-03
   0.780E+01 0.176E+02 -.273E+01   -.737E+01 -.169E+02 0.352E+01   -.417E+00 -.734E+00 -.769E+00   -.931E-03 0.825E-03 -.142E-02
   0.778E+01 -.177E+02 -.270E+01   -.735E+01 0.169E+02 0.350E+01   -.418E+00 0.740E+00 -.777E+00   -.117E-02 -.852E-03 -.171E-02
   0.807E+01 0.195E+02 -.325E+01   -.759E+01 -.187E+02 0.403E+01   -.474E+00 -.829E+00 -.761E+00   -.120E-02 0.120E-02 0.824E-03
   0.772E+01 -.177E+02 -.269E+01   -.729E+01 0.169E+02 0.347E+01   -.421E+00 0.740E+00 -.761E+00   -.923E-03 0.306E-03 -.122E-03
   0.806E+01 0.195E+02 -.337E+01   -.759E+01 -.186E+02 0.414E+01   -.458E+00 -.809E+00 -.747E+00   0.458E-05 0.120E-02 -.966E-03
   0.774E+01 -.176E+02 -.274E+01   -.731E+01 0.168E+02 0.351E+01   -.426E+00 0.738E+00 -.767E+00   -.409E-03 0.151E-03 0.985E-03
   0.809E+01 0.194E+02 -.334E+01   -.761E+01 -.186E+02 0.412E+01   -.478E+00 -.809E+00 -.766E+00   -.106E-02 0.952E-04 -.108E-02
   0.761E+01 -.191E+02 -.293E+01   -.715E+01 0.183E+02 0.374E+01   -.453E+00 0.760E+00 -.784E+00   -.118E-02 -.230E-02 -.493E-03
   0.766E+01 0.191E+02 -.299E+01   -.719E+01 -.183E+02 0.379E+01   -.457E+00 -.767E+00 -.791E+00   -.153E-02 0.109E-02 0.103E-03
   0.766E+01 -.191E+02 -.298E+01   -.720E+01 0.183E+02 0.378E+01   -.455E+00 0.764E+00 -.792E+00   -.159E-02 -.167E-02 -.216E-06
   0.763E+01 0.191E+02 -.289E+01   -.718E+01 -.183E+02 0.369E+01   -.449E+00 -.765E+00 -.795E+00   -.315E-03 0.249E-02 0.118E-03
   0.762E+01 -.192E+02 -.287E+01   -.717E+01 0.184E+02 0.368E+01   -.450E+00 0.773E+00 -.802E+00   -.343E-03 -.226E-02 0.827E-04
   0.758E+01 0.190E+02 -.293E+01   -.713E+01 -.182E+02 0.374E+01   -.451E+00 -.764E+00 -.787E+00   -.123E-02 0.223E-02 -.752E-03
   0.809E+01 -.194E+02 -.335E+01   -.761E+01 0.185E+02 0.413E+01   -.477E+00 0.797E+00 -.757E+00   -.103E-02 0.107E-03 -.147E-02
   0.774E+01 0.177E+02 -.270E+01   -.730E+01 -.169E+02 0.349E+01   -.425E+00 -.737E+00 -.761E+00   -.808E-03 0.146E-03 -.101E-03
   0.807E+01 -.195E+02 -.329E+01   -.759E+01 0.186E+02 0.406E+01   -.473E+00 0.825E+00 -.755E+00   -.913E-03 -.115E-02 0.460E-03
   0.773E+01 0.176E+02 -.273E+01   -.729E+01 -.168E+02 0.351E+01   -.423E+00 -.737E+00 -.767E+00   -.486E-03 -.124E-03 0.657E-03
   0.806E+01 -.194E+02 -.339E+01   -.759E+01 0.186E+02 0.416E+01   -.453E+00 0.799E+00 -.750E+00   0.218E-03 -.142E-02 -.581E-03
   0.779E+01 0.176E+02 -.272E+01   -.736E+01 -.169E+02 0.351E+01   -.417E+00 -.734E+00 -.769E+00   -.954E-03 0.827E-03 -.132E-02
 -----------------------------------------------------------------------------------------------
   -.114E+03 0.324E-02 0.107E+03   0.116E-11 0.441E-12 -.653E-12   0.114E+03 -.111E-01 -.112E+03   -.831E-01 0.491E-02 0.493E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59015      3.62925      2.21406        -0.008818     -0.007865      0.008799
      4.51207      1.76174      4.77835        -0.011286     -0.003645      0.000862
      1.76750      3.62813      7.10191        -0.023074     -0.003351      0.013090
      4.68878      1.76178      9.66650        -0.010101      0.000032     -0.000345
      1.94494      3.62895     11.99018        -0.017539      0.005906      0.012562
      4.86637      1.76326     14.55506        -0.006905     -0.013571      0.004013
      1.58585      9.01226      2.21592        -0.010009      0.012489     -0.000941
      4.51162      7.15087      4.77504         0.001875     -0.002084      0.003007
      1.76293      9.01213      7.10480        -0.008155     -0.003300      0.002848
      4.68984      7.15120      9.66210        -0.010953     -0.008273     -0.000045
      1.93970      9.01251     11.99374        -0.000700      0.003925      0.003882
      4.86690      7.15130     14.55091        -0.007686      0.002475      0.003660
      1.58478     14.40194      2.22059        -0.010243     -0.003282     -0.000064
      4.51707     12.53456      4.77158        -0.017143     -0.007616      0.011638
      1.76246     14.40046      7.10915        -0.009459      0.011751      0.003775
      4.69424     12.53426      9.66031        -0.007122      0.005687      0.011375
      1.93992     14.40203     11.99731        -0.010395      0.001381     -0.001131
      4.87155     12.53527     14.54798        -0.021557      0.007341      0.016193
      7.26625      3.62924      2.44136        -0.009515     -0.007965      0.009508
     10.18813      1.76176      5.00565        -0.009620     -0.004868      0.000271
      7.44359      3.62811      7.32928        -0.022082     -0.003004      0.012055
     10.36491      1.76182      9.89382        -0.011222     -0.001334      0.000607
      7.62102      3.62899     12.21743        -0.017047      0.003461      0.014050
     10.54245      1.76327     14.78237        -0.006753     -0.013863      0.003234
      7.26199      9.01228      2.44321        -0.011086      0.009577     -0.000062
     10.18779      7.15089      5.00223        -0.000063     -0.003066      0.005419
      7.43907      9.01215      7.33206        -0.009307     -0.003726      0.003681
     10.36598      7.15119      9.88939        -0.012264     -0.008950      0.002557
      7.61580      9.01251     12.22102        -0.000401      0.005002      0.004936
     10.54303      7.15129     14.77819        -0.009867      0.003383      0.003983
      7.26088     14.40188      2.44792        -0.010275     -0.001972      0.000543
     10.19321     12.53454      4.99892        -0.018380     -0.006303      0.011731
      7.43850     14.40046      7.33645        -0.006931      0.011506      0.004707
     10.37035     12.53420      9.88760        -0.008006      0.008733      0.010006
      7.61602     14.40204     12.22468        -0.010354      0.001535     -0.001697
     10.54765     12.53524     14.77529        -0.022063      0.007710      0.017259
      1.49393      3.73586      3.99426        -0.008917      0.003591     -0.012323
      1.58440      1.89143      1.83878         0.008440      0.007856      0.000106
      4.24198      1.64844      1.66872         0.002445     -0.000054     -0.012121
      4.51502      3.49904      4.40412         0.009894      0.011216     -0.005419
     11.34062      0.49711      4.61728        -0.005838      0.006937      0.000086
      2.74802      4.89054      1.82807        -0.011267      0.000688      0.003441
      0.12864      4.22787      1.37740         0.011873     -0.006780      0.010787
      3.04657      1.17902      3.93549         0.013084     -0.001337      0.007572
      1.66891      3.73336      8.88262        -0.002900      0.002760     -0.027451
      1.76243      1.89057      6.72478         0.011315      0.011351      0.001778
      4.42015      1.64690      6.55643        -0.002310     -0.000117      0.002100
      4.69018      3.49965      9.29406         0.007183      0.003253     -0.006194
     11.51686      0.49702      9.50385        -0.005279      0.000174      0.005059
      2.92468      4.89034      6.71736        -0.009426     -0.002747      0.002069
      0.30489      4.22705      6.26585         0.022234     -0.009917      0.005246
      3.22272      1.18000      8.82374         0.015929      0.000010     -0.002264
      1.84780      3.73578     13.77071         0.000317     -0.001468     -0.023302
      1.94040      1.89169     11.61411         0.008248      0.000615     -0.002125
      4.59786      1.64686     11.44482         0.006134      0.001948     -0.006630
      4.86919      3.50096     14.18132         0.005987     -0.001261     -0.004225
     11.69515      0.49786     14.39362        -0.015352      0.014359      0.005970
      3.10231      4.89076     11.60429        -0.009922      0.000627      0.002504
      0.48257      4.22748     11.15401         0.017237     -0.008163      0.004248
      3.40054      1.18066     13.71185         0.021911      0.002334      0.014452
      1.49002      9.11340      3.99566         0.007113     -0.003591     -0.003810
      1.58367      7.27473      1.84268         0.002577     -0.000132     -0.007179
      4.23926      7.04973      1.66600         0.007414      0.003917     -0.009172
      4.51010      8.88846      4.40070         0.006815     -0.002748     -0.006256
     11.34568      5.88924      4.61570        -0.014710      0.010803      0.003507
      2.74232     10.27518      1.82921        -0.015278     -0.014499      0.002544
      0.12422      9.61104      1.37760         0.015327     -0.002496      0.018001
      3.05187      6.55206      3.93504         0.002866     -0.001650      0.009660
      1.66716      9.11372      8.88476         0.009410     -0.005051     -0.009822
      1.75932      7.27363      6.73206         0.005054      0.016801     -0.005509
      4.41526      7.05005      6.55470         0.008737      0.003719     -0.002335
      4.68765      8.88871      9.28863         0.001805     -0.000557     -0.007521
     11.52247      5.88856      9.50285        -0.011892      0.011425      0.000791
      2.92064     10.27405      6.71816        -0.017365     -0.021922      0.002639
      0.30259      9.61088      6.26506         0.012274     -0.001146      0.007504
      3.22833      6.55216      8.82394         0.013413      0.002028      0.015645
      1.84317      9.11333     13.77348         0.009089     -0.003754     -0.005041
      1.93804      7.27489     11.61970         0.005425      0.003412     -0.006835
      4.59398      7.05008     11.44177         0.006068      0.003045     -0.001591
      4.86326      8.88975     14.17807         0.004937     -0.015944     -0.006071
     11.70093      5.88960     14.39163        -0.016799      0.021366      0.002642
      3.09742     10.27441     11.60717        -0.015844     -0.012402      0.004366
      0.47971      9.61098     11.15370         0.004953      0.000515      0.012577
      3.40664      6.55210     13.71128         0.013023      0.001244      0.007098
      1.49375     14.51651      3.99889         0.003914      0.000043     -0.004670
      1.58630     12.66412      1.84800         0.008103     -0.004114     -0.005642
      4.24123     12.42997      1.66379        -0.003646     -0.002554     -0.026169
      4.51233     14.27173      4.39561         0.011155      0.003222     -0.001551
     11.35054     11.27277      4.61303        -0.008832     -0.004726      0.003400
      2.73704     15.66643      1.83086        -0.004219      0.006951      0.006390
      0.11894     14.98404      1.37781         0.014400     -0.000150     -0.002903
      3.05474     11.93603      3.93531         0.017344      0.008175      0.005757
      1.66981     14.51527      8.88767         0.004858     -0.000542     -0.012386
      1.76513     12.66275      6.73564         0.006112      0.000388     -0.004927
      4.41987     12.42775      6.55204         0.000458      0.001709     -0.021735
      4.68847     14.27211      9.28522         0.007126     -0.009078     -0.000944
     11.52832     11.27283      9.50158        -0.013287      0.000830      0.003787
      2.91523     15.66559      6.72042        -0.012854     -0.008896      0.005896
      0.29668     14.98330      6.26598         0.021520     -0.002299      0.011002
      3.23277     11.93554      8.82365         0.012104      0.006748      0.010188
      1.84799     14.51668     13.77532        -0.003702      0.001700      0.004472
      1.94303     12.66463     11.62291         0.008963     -0.009033     -0.004815
      4.59804     12.42760     11.44065        -0.007562     -0.002803     -0.015544
      4.86647     14.27287     14.17117         0.011493     -0.010559      0.001816
     11.70467     11.27309     14.39063        -0.007035     -0.000096      0.000884
      3.09265     15.66637     11.60897        -0.005010     -0.004619      0.000414
      0.47462     14.98521     11.15447         0.012748      0.001506      0.003087
      3.40902     11.93661     13.71212         0.017550      0.008007      0.001747
      7.17004      3.73584      4.22160        -0.009029      0.003509     -0.012523
      7.26046      1.89144      2.06613         0.008841      0.006983      0.000048
      9.91801      1.64839      1.89602         0.003978      0.000654     -0.012667
     10.19114      3.49906      4.63139         0.008741      0.010576     -0.006060
      5.66452      0.49712      4.39001        -0.004923      0.006164     -0.000308
      8.42411      4.89049      2.05541        -0.010680      0.002140      0.003457
      5.80474      4.22786      1.60471         0.011897     -0.006748      0.010425
      8.72266      1.17902      4.16283         0.012520     -0.001639      0.005210
      7.34500      3.73337      9.10990        -0.002619      0.002634     -0.025484
      7.43851      1.89061      6.95210         0.011409      0.010237      0.001708
     10.09625      1.64693      6.78371        -0.002640     -0.000187      0.002781
     10.36630      3.49962      9.52139         0.005699      0.004139     -0.007129
      5.84079      0.49700      9.27650        -0.006102      0.000044      0.005415
      8.60079      4.89030      6.94467        -0.009223     -0.002437      0.002058
      5.98105      4.22704      6.49323         0.020811     -0.009478      0.004402
      8.89883      1.18001      9.05105         0.016247      0.000253     -0.002461
      7.52391      3.73578     13.99799        -0.000183     -0.001413     -0.023276
      7.61646      1.89170     11.84135         0.009571      0.000348     -0.001436
     10.27396      1.64689     11.67217         0.006245      0.002012     -0.007302
     10.54530      3.50100     14.40863         0.004863     -0.002512     -0.004534
      6.01910      0.49790     14.16638        -0.015075      0.012699      0.006038
      8.77836      4.89073     11.83161        -0.009132      0.003078      0.002367
      6.15867      4.22748     11.38137         0.015937     -0.007588      0.001971
      9.07657      1.18073     13.93919         0.022171      0.002392      0.014133
      7.16610      9.11342      4.22297         0.007914     -0.003876     -0.004562
      7.25977      7.27469      2.06996         0.001642      0.001524     -0.007370
      9.91533      7.04972      1.89333         0.007699      0.003949     -0.010299
     10.18622      8.88845      4.62800         0.005946     -0.002073     -0.006804
      5.66961      5.88930      4.38841        -0.015037      0.007534      0.005237
      8.41843     10.27515      2.05659        -0.014431     -0.015430      0.001164
      5.80034      9.61106      1.60495         0.014972     -0.002231      0.017361
      8.72794      6.55209      4.16232         0.003787     -0.001368      0.010646
      7.34331      9.11368      9.11203         0.006724     -0.003712     -0.008627
      7.43539      7.27367      6.95936         0.006171      0.015254     -0.005340
     10.09139      7.05007      6.78201         0.007884      0.003402     -0.004121
     10.36380      8.88869      9.51600        -0.000036     -0.000985     -0.008483
      5.84636      5.88854      9.27551        -0.012206      0.012386      0.001043
      8.59672     10.27407      6.94548        -0.016690     -0.022568      0.001780
      5.97870      9.61089      6.49237         0.012310     -0.001050      0.006072
      8.90444      6.55216      9.05127         0.013639      0.001954      0.013554
      7.51928      9.11333     14.00079         0.008575     -0.003602     -0.004937
      7.61413      7.27496     11.84706         0.004903      0.002075     -0.007486
     10.27005      7.05005     11.66921         0.007225      0.003659     -0.004817
     10.53940      8.88978     14.40536         0.003051     -0.017890     -0.006717
      6.02486      5.88961     14.16430        -0.017638      0.021771      0.003011
      8.77347     10.27444     11.83448        -0.015404     -0.011982      0.003953
      6.15580      9.61095     11.38105         0.004281      0.000851      0.010604
      9.08265      6.55204     13.93861         0.014350      0.001772      0.008364
      7.16984     14.51647      4.22626         0.003672      0.000215     -0.005295
      7.26238     12.66408      2.07541         0.007187     -0.004296     -0.006326
      9.91730     12.42999      1.89119        -0.003105     -0.002440     -0.028336
     10.18844     14.27171      4.62292         0.011688      0.003158     -0.001414
      5.67442     11.27273      4.38569        -0.009763     -0.001003      0.002655
      8.41310     15.66644      2.05818        -0.004557      0.005134      0.006058
      5.79497     14.98399      1.60515         0.015301     -0.000572     -0.001275
      8.73089     11.93600      4.16267         0.016823      0.007819      0.002786
      7.34591     14.51529      9.11499         0.004701     -0.000808     -0.012729
      7.44128     12.66272      6.96294         0.004155      0.001810     -0.005638
     10.09595     12.42778      6.77938         0.000402      0.001310     -0.021984
     10.36456     14.27217      9.51245         0.007607     -0.011671     -0.000201
      5.85224     11.27289      9.27429        -0.013302      0.000931      0.003882
      8.59134     15.66558      6.94770        -0.013517     -0.008003      0.006481
      5.97277     14.98327      6.49337         0.019788     -0.001531      0.007387
      8.90883     11.93555      9.05092         0.013001      0.006893      0.011894
      7.52414     14.51667     14.00265        -0.005177      0.002397      0.006060
      7.61914     12.66466     11.85030         0.008893     -0.009284     -0.005182
     10.27417     12.42765     11.66795        -0.007742     -0.003054     -0.015380
     10.54255     14.27288     14.39849         0.010855     -0.011708      0.001701
      6.02856     11.27313     14.16328        -0.006777     -0.001772      0.001466
      8.76876     15.66634     11.83631        -0.004627     -0.002851      0.000962
      6.15075     14.98524     11.38178         0.012398      0.001459      0.003603
      9.08511     11.93657     13.93942         0.018536      0.008295      0.002048
     11.49198      4.35915      5.12253         0.005147     -0.017328      0.006253
      2.88293      1.03301      2.33938        -0.002092     -0.001572     -0.006545
     11.66822      4.35892     10.01076         0.006759     -0.021719      0.010189
      3.06055      1.03248      7.22726        -0.000300      0.000236      0.000796
     11.84692      4.35997     14.89943         0.003869     -0.016658     -0.004838
      3.23846      1.03302     12.11579        -0.006955      0.006955     -0.000287
     11.49021      9.74238      5.12224        -0.009242      0.007070     -0.002704
      2.88714      6.42071      2.33786        -0.001081     -0.003884     -0.010541
     11.66722      9.74256     10.01120        -0.000367      0.008426     -0.010008
      3.06354      6.42059      7.22684        -0.008941     -0.003790     -0.009073
     11.84357      9.74281     14.90006        -0.007731      0.005002     -0.008190
      3.24202      6.42094     12.11381        -0.007626     -0.003987     -0.001973
     11.48656     15.13063      5.12443        -0.007322     -0.012208      0.001822
      2.88825     11.80472      2.33750         0.004054      0.021222      0.004703
     11.66301     15.13076     10.01280        -0.004001     -0.002435      0.000245
      3.06681     11.80359      7.22615         0.001909      0.017514     -0.003985
     11.84054     15.13117     14.90085         0.001262     -0.003548      0.001366
      3.24377     11.80443     12.11415         0.004358      0.018476      0.005484
      5.81592      4.35909      4.89530         0.003998     -0.013491      0.003889
      8.55901      1.03298      2.56664        -0.003543     -0.000332     -0.003103
      5.99215      4.35894      9.78346         0.005113     -0.022517      0.010805
      8.73664      1.03253      7.45456         0.000084     -0.001724      0.000773
      6.17084      4.35998     14.67211         0.003439     -0.017334     -0.005232
      8.91456      1.03305     12.34311        -0.008633      0.006396     -0.001100
      5.81413      9.74244      4.89488        -0.010717      0.003567     -0.000026
      8.56320      6.42071      2.56515        -0.000570     -0.005146     -0.010669
      5.99111      9.74264      9.78390         0.000841      0.005332     -0.010819
      8.73964      6.42055      7.45409        -0.008627     -0.001903     -0.007257
      6.16751      9.74283     14.67278        -0.009248      0.004934     -0.009635
      8.91809      6.42097     12.34114        -0.007949     -0.006028     -0.001624
      5.81042     15.13066      4.89711        -0.005857     -0.013141      0.004583
      8.56433     11.80465      2.56476         0.005637      0.023794      0.010162
      5.98690     15.13073      9.78552        -0.002760     -0.001088     -0.000207
      8.74287     11.80357      7.45344         0.003758      0.018805     -0.004099
      6.16446     15.13118     14.67363         0.001643     -0.003386     -0.001374
      8.91992     11.80447     12.34142         0.003674      0.017918      0.006225
 -----------------------------------------------------------------------------------
    total drift:                               -0.089773     -0.002961     -4.244260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15691578 eV

  energy  without entropy=    -2068.15691578  energy(sigma->0) =    -2068.15691578

 d Force =-0.7861075E-04[-0.217E-03, 0.597E-04]  d Energy = 0.7499164E-04-0.154E-03
 d Force =-0.1754696E+01[-0.176E+01,-0.175E+01]  d Ewald  =-0.6754319E+01 0.500E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.9445: real time      2.9460


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.0857
    FEWALD:  cpu time      0.0108: real time      0.0108
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23596.00 KBytes
  max/ min on nodes  :       5899.17       5898.59

    ORTHCH:  cpu time      0.9831: real time      0.9838
     LOOP+:  cpu time     76.2625: real time     76.4164


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1116: real time      1.1121
    SETDIJ:  cpu time      1.7522: real time      1.7531
     EDDAV:  cpu time     14.9546: real time     14.9641
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.3939: real time      0.3939
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     18.2173: real time     18.2282

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1477365E-03  (-0.7271260E-02)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.3870451 magnetization     100.9647513

 Broyden mixing:
  rms(total) = 0.14353E-01    rms(broyden)= 0.14298E-01
  rms(prec ) = 0.15020E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.23333122
  Ewald energy   TEWEN  =    -59975.95744235
  -Hartree energ DENC   =    -29192.38884019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.43492304
  PAW double counting   =    190167.28880810  -191042.11351861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7960.95627627
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15698048 eV

  energy without entropy =    -2068.15698048  energy(sigma->0) =    -2068.15698048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1286: real time      1.1428
    SETDIJ:  cpu time      1.7706: real time      1.7712
    EDDIAG:  cpu time      2.6000: real time      2.6021
  RMM-DIIS:  cpu time      8.4044: real time      8.4110
    ORTHCH:  cpu time      0.8031: real time      0.8037
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3956: real time      0.3956
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     15.1044: real time     15.1285

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.2514236E-03  (-0.1867237E-03)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.3977716 magnetization     100.9627100

 Broyden mixing:
  rms(total) = 0.85016E-02    rms(broyden)= 0.84344E-02
  rms(prec ) = 0.87012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.23333122
  Ewald energy   TEWEN  =    -59975.95744235
  -Hartree energ DENC   =    -29189.91941061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.24922112
  PAW double counting   =    190164.18960024  -191038.96827952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.28628658
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15723191 eV

  energy without entropy =    -2068.15723191  energy(sigma->0) =    -2068.15723191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1378: real time      1.1408
    SETDIJ:  cpu time      1.7577: real time      1.7582
    EDDIAG:  cpu time      2.5674: real time      2.5692
  RMM-DIIS:  cpu time      8.2926: real time      8.2995
    ORTHCH:  cpu time      0.8080: real time      0.8086
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.5640: real time     14.5768

 eigenvalue-minimisations  :  3484
 total energy-change (2. order) : 0.9697140E-04  (-0.4641634E-04)
 number of electron    1296.0000025 magnetization     144.0000018
 augmentation part      230.3977716 magnetization     100.9627100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.23333122
  Ewald energy   TEWEN  =    -59975.95744235
  -Hartree energ DENC   =    -29189.10656582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.20414680
  PAW double counting   =    190165.34783992  -191040.12851869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7964.05196060
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15713494 eV

  energy without entropy =    -2068.15713494  energy(sigma->0) =    -2068.15713494


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7295       2 -54.7293       3 -54.7315       4 -54.7303       5 -54.7289
       6 -54.7312       7 -54.7281       8 -54.7268       9 -54.7289      10 -54.7280
      11 -54.7274      12 -54.7287      13 -54.7295      14 -54.7287      15 -54.7308
      16 -54.7297      17 -54.7283      18 -54.7307      19 -54.7294      20 -54.7291
      21 -54.7314      22 -54.7304      23 -54.7285      24 -54.7314      25 -54.7283
      26 -54.7271      27 -54.7286      28 -54.7280      29 -54.7273      30 -54.7288
      31 -54.7298      32 -54.7282      33 -54.7306      34 -54.7297      35 -54.7281
      36 -54.7309      37 -76.9984      38 -76.9846      39 -77.0091      40 -76.9792
      41 -77.2774      42 -77.2713      43 -76.9144      44 -76.9102      45 -76.9974
      46 -76.9859      47 -77.0101      48 -76.9788      49 -77.2764      50 -77.2734
      51 -76.9122      52 -76.9112      53 -76.9969      54 -76.9857      55 -77.0102
      56 -76.9789      57 -77.2755      58 -77.2714      59 -76.9113      60 -76.9101
      61 -77.0029      62 -76.9827      63 -77.0007      64 -76.9812      65 -77.2661
      66 -77.2662      67 -76.9077      68 -76.9107      69 -77.0009      70 -76.9798
      71 -77.0020      72 -76.9829      73 -77.2671      74 -77.2664      75 -76.9107
      76 -76.9082      77 -77.0019      78 -76.9816      79 -77.0031      80 -76.9797
      81 -77.2669      82 -77.2655      83 -76.9104      84 -76.9106      85 -77.0101
      86 -76.9786      87 -76.9968      88 -76.9859      89 -77.2712      90 -77.2763
      91 -76.9112      92 -76.9112      93 -77.0091      94 -76.9788      95 -76.9970
      96 -76.9845      97 -77.2707      98 -77.2757      99 -76.9098     100 -76.9143
     101 -77.0100     102 -76.9783     103 -76.9978     104 -76.9857     105 -77.2736
     106 -77.2775     107 -76.9097     108 -76.9126     109 -76.9983     110 -76.9845
     111 -77.0092     112 -76.9791     113 -77.2777     114 -77.2714     115 -76.9144
     116 -76.9102     117 -76.9976     118 -76.9861     119 -77.0102     120 -76.9790
     121 -77.2762     122 -77.2734     123 -76.9124     124 -76.9112     125 -76.9966
     126 -76.9854     127 -77.0100     128 -76.9789     129 -77.2754     130 -77.2716
     131 -76.9116     132 -76.9101     133 -77.0030     134 -76.9826     135 -77.0007
     136 -76.9815     137 -77.2658     138 -77.2665     139 -76.9078     140 -76.9106
     141 -77.0007     142 -76.9797     143 -77.0017     144 -76.9829     145 -77.2669
     146 -77.2665     147 -76.9105     148 -76.9083     149 -77.0017     150 -76.9817
     151 -77.0027     152 -76.9797     153 -77.2666     154 -77.2655     155 -76.9105
     156 -76.9102     157 -77.0101     158 -76.9788     159 -76.9966     160 -76.9857
     161 -77.2713     162 -77.2763     163 -76.9112     164 -76.9109     165 -77.0089
     166 -76.9786     167 -76.9968     168 -76.9840     169 -77.2707     170 -77.2754
     171 -76.9100     172 -76.9142     173 -77.0100     174 -76.9782     175 -76.9979
     176 -76.9856     177 -77.2735     178 -77.2774     179 -76.9096     180 -76.9126
     181 -89.9470     182 -89.9521     183 -89.9456     184 -89.9535     185 -89.9446
     186 -89.9514     187 -89.9496     188 -89.9487     189 -89.9482     190 -89.9478
     191 -89.9476     192 -89.9496     193 -89.9518     194 -89.9453     195 -89.9516
     196 -89.9447     197 -89.9532     198 -89.9467     199 -89.9472     200 -89.9521
     201 -89.9458     202 -89.9536     203 -89.9446     204 -89.9515     205 -89.9494
     206 -89.9486     207 -89.9486     208 -89.9480     209 -89.9478     210 -89.9493
     211 -89.9521     212 -89.9452     213 -89.9516     214 -89.9443     215 -89.9534
     216 -89.9467



 E-fermi :   1.2032     XC(G=0): -10.2918     alpha+bet : -9.3048

 Fermi energy:         1.2032417563

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7206      1.00000
      2     -19.5695      1.00000
      3     -19.5654      1.00000
      4     -19.5502      1.00000
      5     -19.5501      1.00000
      6     -19.4758      1.00000
      7     -19.4757      1.00000
      8     -19.4257      1.00000
      9     -19.4250      1.00000
     10     -19.4215      1.00000
     11     -19.4207      1.00000
     12     -19.4196      1.00000
     13     -19.4195      1.00000
     14     -19.4027      1.00000
     15     -19.4025      1.00000
     16     -19.3983      1.00000
     17     -19.3981      1.00000
     18     -19.3591      1.00000
     19     -19.3590      1.00000
     20     -19.3355      1.00000
     21     -19.3355      1.00000
     22     -19.3301      1.00000
     23     -19.3300      1.00000
     24     -19.2978      1.00000
     25     -19.2978      1.00000
     26     -19.2942      1.00000
     27     -19.2941      1.00000
     28     -19.2779      1.00000
     29     -19.2740      1.00000
     30     -19.2734      1.00000
     31     -19.2728      1.00000
     32     -19.2579      1.00000
     33     -19.2575      1.00000
     34     -19.2537      1.00000
     35     -19.2530      1.00000
     36     -19.2091      1.00000
     37     -18.3827      1.00000
     38     -18.3799      1.00000
     39     -18.3788      1.00000
     40     -18.3782      1.00000
     41     -18.3773      1.00000
     42     -18.3766      1.00000
     43     -18.3139      1.00000
     44     -18.3100      1.00000
     45     -18.3099      1.00000
     46     -18.3068      1.00000
     47     -18.3068      1.00000
     48     -18.3036      1.00000
     49     -18.3036      1.00000
     50     -18.3001      1.00000
     51     -18.3000      1.00000
     52     -18.2813      1.00000
     53     -18.2812      1.00000
     54     -18.2796      1.00000
     55     -18.2796      1.00000
     56     -18.2659      1.00000
     57     -18.2658      1.00000
     58     -18.2407      1.00000
     59     -18.2407      1.00000
     60     -18.2316      1.00000
     61     -18.2313      1.00000
     62     -18.2312      1.00000
     63     -18.2311      1.00000
     64     -18.1888      1.00000
     65     -18.1887      1.00000
     66     -18.1683      1.00000
     67     -18.1683      1.00000
     68     -18.1340      1.00000
     69     -18.1336      1.00000
     70     -18.1030      1.00000
     71     -18.1027      1.00000
     72     -18.1001      1.00000
     73     -18.1001      1.00000
     74     -18.0756      1.00000
     75     -18.0755      1.00000
     76     -18.0749      1.00000
     77     -18.0749      1.00000
     78     -18.0638      1.00000
     79     -18.0474      1.00000
     80     -18.0395      1.00000
     81     -18.0390      1.00000
     82     -18.0325      1.00000
     83     -18.0324      1.00000
     84     -18.0279      1.00000
     85     -18.0273      1.00000
     86     -18.0198      1.00000
     87     -18.0196      1.00000
     88     -18.0179      1.00000
     89     -18.0177      1.00000
     90     -18.0132      1.00000
     91     -18.0131      1.00000
     92     -18.0104      1.00000
     93     -18.0103      1.00000
     94     -18.0072      1.00000
     95     -18.0071      1.00000
     96     -18.0024      1.00000
     97     -18.0023      1.00000
     98     -17.9972      1.00000
     99     -17.9969      1.00000
    100     -17.9966      1.00000
    101     -17.9962      1.00000
    102     -17.9951      1.00000
    103     -17.9899      1.00000
    104     -17.9898      1.00000
    105     -17.9862      1.00000
    106     -17.9861      1.00000
    107     -17.9859      1.00000
    108     -17.9858      1.00000
    109     -17.9831      1.00000
    110     -17.9830      1.00000
    111     -17.9813      1.00000
    112     -17.9813      1.00000
    113     -17.9695      1.00000
    114     -17.9673      1.00000
    115     -17.9627      1.00000
    116     -17.9624      1.00000
    117     -17.9622      1.00000
    118     -17.9621      1.00000
    119     -17.9438      1.00000
    120     -17.9437      1.00000
    121     -17.9412      1.00000
    122     -17.9411      1.00000
    123     -17.9403      1.00000
    124     -17.9397      1.00000
    125     -17.9356      1.00000
    126     -17.9356      1.00000
    127     -17.9327      1.00000
    128     -17.9325      1.00000
    129     -17.9322      1.00000
    130     -17.9315      1.00000
    131     -17.9304      1.00000
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    728       1.5023      0.00000
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    731       1.5171      0.00000
    732       1.5182      0.00000
    733       1.5199      0.00000
    734       1.5209      0.00000
    735       1.5874      0.00000
    736       1.5876      0.00000
    737       1.5938      0.00000
    738       1.5940      0.00000
    739       1.5947      0.00000
    740       1.5948      0.00000
    741       1.5989      0.00000
    742       1.5991      0.00000
    743       1.6304      0.00000
    744       1.6304      0.00000
    745       1.6313      0.00000
    746       1.6314      0.00000
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    749       1.6736      0.00000
    750       1.6784      0.00000
    751       1.7336      0.00000
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    755       1.7950      0.00000
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    764       8.4726      0.00000
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    768       8.7097      0.00000
    769       8.7098      0.00000
    770       8.9071      0.00000
    771       8.9073      0.00000
    772       8.9113      0.00000
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    774       9.0540      0.00000
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    790       9.8299      0.00000
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    799      10.4919      0.00000
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    829      11.0404      0.00000
    830      11.0443      0.00000
    831      11.0443      0.00000
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    833      11.0765      0.00000
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    893      12.1722      0.00000
    894      12.2511      0.00000
    895      12.2511      0.00000
    896      12.2613      0.00000
 Fermi energy:         1.2032417563

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4846      1.00000
      2     -19.3297      1.00000
      3     -19.3249      1.00000
      4     -19.3119      1.00000
      5     -19.3119      1.00000
      6     -19.2336      1.00000
      7     -19.2335      1.00000
      8     -19.1831      1.00000
      9     -19.1824      1.00000
     10     -19.1795      1.00000
     11     -19.1794      1.00000
     12     -19.1782      1.00000
     13     -19.1774      1.00000
     14     -19.1544      1.00000
     15     -19.1542      1.00000
     16     -19.1491      1.00000
     17     -19.1489      1.00000
     18     -19.1177      1.00000
     19     -19.1177      1.00000
     20     -19.0895      1.00000
     21     -19.0895      1.00000
     22     -19.0832      1.00000
     23     -19.0831      1.00000
     24     -19.0497      1.00000
     25     -19.0497      1.00000
     26     -19.0453      1.00000
     27     -19.0452      1.00000
     28     -19.0279      1.00000
     29     -19.0275      1.00000
     30     -19.0145      1.00000
     31     -19.0085      1.00000
     32     -19.0028      1.00000
     33     -19.0023      1.00000
     34     -18.9975      1.00000
     35     -18.9967      1.00000
     36     -18.9546      1.00000
     37     -18.2074      1.00000
     38     -18.2049      1.00000
     39     -18.1749      1.00000
     40     -18.1745      1.00000
     41     -18.1732      1.00000
     42     -18.1725      1.00000
     43     -18.0919      1.00000
     44     -18.0918      1.00000
     45     -18.0878      1.00000
     46     -18.0876      1.00000
     47     -18.0869      1.00000
     48     -18.0828      1.00000
     49     -18.0828      1.00000
     50     -18.0796      1.00000
     51     -18.0796      1.00000
     52     -18.0647      1.00000
     53     -18.0646      1.00000
     54     -18.0627      1.00000
     55     -18.0627      1.00000
     56     -18.0183      1.00000
     57     -18.0182      1.00000
     58     -17.9958      1.00000
     59     -17.9955      1.00000
     60     -17.9944      1.00000
     61     -17.9941      1.00000
     62     -17.9817      1.00000
     63     -17.9817      1.00000
     64     -17.9440      1.00000
     65     -17.9439      1.00000
     66     -17.9230      1.00000
     67     -17.9229      1.00000
     68     -17.8963      1.00000
     69     -17.8937      1.00000
     70     -17.8873      1.00000
     71     -17.8871      1.00000
     72     -17.8644      1.00000
     73     -17.8334      1.00000
     74     -17.8333      1.00000
     75     -17.7767      1.00000
     76     -17.7766      1.00000
     77     -17.7753      1.00000
     78     -17.7753      1.00000
     79     -17.7665      1.00000
     80     -17.7614      1.00000
     81     -17.7609      1.00000
     82     -17.7552      1.00000
     83     -17.7541      1.00000
     84     -17.7530      1.00000
     85     -17.7530      1.00000
     86     -17.7381      1.00000
     87     -17.7381      1.00000
     88     -17.7335      1.00000
     89     -17.7331      1.00000
     90     -17.7311      1.00000
     91     -17.7306      1.00000
     92     -17.7128      1.00000
     93     -17.7128      1.00000
     94     -17.7082      1.00000
     95     -17.7081      1.00000
     96     -17.6906      1.00000
     97     -17.6906      1.00000
     98     -17.6853      1.00000
     99     -17.6850      1.00000
    100     -17.6796      1.00000
    101     -17.6793      1.00000
    102     -17.6745      1.00000
    103     -17.6742      1.00000
    104     -17.6739      1.00000
    105     -17.6737      1.00000
    106     -17.6672      1.00000
    107     -17.6669      1.00000
    108     -17.6601      1.00000
    109     -17.6559      1.00000
    110     -17.6559      1.00000
    111     -17.6536      1.00000
    112     -17.6535      1.00000
    113     -17.6412      1.00000
    114     -17.6410      1.00000
    115     -17.6407      1.00000
    116     -17.6406      1.00000
    117     -17.6275      1.00000
    118     -17.6268      1.00000
    119     -17.6160      1.00000
    120     -17.6159      1.00000
    121     -17.6131      1.00000
    122     -17.6129      1.00000
    123     -17.6129      1.00000
    124     -17.6125      1.00000
    125     -17.6108      1.00000
    126     -17.6108      1.00000
    127     -17.6073      1.00000
    128     -17.6072      1.00000
    129     -17.6068      1.00000
    130     -17.6062      1.00000
    131     -17.6015      1.00000
    132     -17.6000      1.00000
    133     -17.5973      1.00000
    134     -17.5936      1.00000
    135     -17.5935      1.00000
    136     -17.5719      1.00000
    137     -17.5717      1.00000
    138     -17.5704      1.00000
    139     -17.5703      1.00000
    140     -17.5644      1.00000
    141     -17.5643      1.00000
    142     -17.5495      1.00000
    143     -17.5482      1.00000
    144     -17.5126      1.00000
    145      -6.3598      1.00000
    146      -6.3596      1.00000
    147      -6.3162      1.00000
    148      -6.2579      1.00000
    149      -6.2576      1.00000
    150      -6.2298      1.00000
    151      -6.2297      1.00000
    152      -6.2065      1.00000
    153      -6.2065      1.00000
    154      -6.1683      1.00000
    155      -6.1679      1.00000
    156      -6.1676      1.00000
    157      -6.1645      1.00000
    158      -6.1642      1.00000
    159      -6.1374      1.00000
    160      -6.1373      1.00000
    161      -6.1196      1.00000
    162      -6.1154      1.00000
    163      -6.1102      1.00000
    164      -6.1097      1.00000
    165      -6.1048      1.00000
    166      -6.1044      1.00000
    167      -6.0628      1.00000
    168      -6.0628      1.00000
    169      -6.0606      1.00000
    170      -6.0606      1.00000
    171      -6.0434      1.00000
    172      -6.0352      1.00000
    173      -6.0345      1.00000
    174      -6.0344      1.00000
    175      -6.0296      1.00000
    176      -6.0295      1.00000
    177      -5.9749      1.00000
    178      -5.9748      1.00000
    179      -5.9688      1.00000
    180      -5.9686      1.00000
    181      -4.8986      1.00000
    182      -4.8351      1.00000
    183      -4.8311      1.00000
    184      -4.7412      1.00000
    185      -4.7412      1.00000
    186      -4.7190      1.00000
    187      -4.7187      1.00000
    188      -4.7169      1.00000
    189      -4.7162      1.00000
    190      -4.7158      1.00000
    191      -4.7158      1.00000
    192      -4.7153      1.00000
    193      -4.7152      1.00000
    194      -4.7009      1.00000
    195      -4.7008      1.00000
    196      -4.6960      1.00000
    197      -4.6959      1.00000
    198      -4.6496      1.00000
    199      -4.6495      1.00000
    200      -4.6265      1.00000
    201      -4.6243      1.00000
    202      -4.6240      1.00000
    203      -4.6239      1.00000
    204      -4.5779      1.00000
    205      -4.5776      1.00000
    206      -4.5774      1.00000
    207      -4.5771      1.00000
    208      -4.5719      1.00000
    209      -4.5718      1.00000
    210      -4.5711      1.00000
    211      -4.5710      1.00000
    212      -4.5556      1.00000
    213      -4.5472      1.00000
    214      -4.5472      1.00000
    215      -4.4978      1.00000
    216      -4.4974      1.00000
    217      -4.4348      1.00000
    218      -4.4346      1.00000
    219      -4.4337      1.00000
    220      -4.4319      1.00000
    221      -4.4292      1.00000
    222      -4.4291      1.00000
    223      -4.4130      1.00000
    224      -4.4127      1.00000
    225      -4.4126      1.00000
    226      -4.4122      1.00000
    227      -4.3218      1.00000
    228      -4.3218      1.00000
    229      -4.3215      1.00000
    230      -4.3209      1.00000
    231      -4.3207      1.00000
    232      -4.3206      1.00000
    233      -4.3188      1.00000
    234      -4.3185      1.00000
    235      -4.3174      1.00000
    236      -4.3173      1.00000
    237      -4.3143      1.00000
    238      -4.3142      1.00000
    239      -4.3138      1.00000
    240      -4.3137      1.00000
    241      -4.3063      1.00000
    242      -4.3063      1.00000
    243      -4.2818      1.00000
    244      -4.2814      1.00000
    245      -4.2505      1.00000
    246      -4.2498      1.00000
    247      -4.2407      1.00000
    248      -4.2404      1.00000
    249      -4.1550      1.00000
    250      -4.1549      1.00000
    251      -4.1209      1.00000
    252      -4.1036      1.00000
    253      -4.0832      1.00000
    254      -4.0792      1.00000
    255      -4.0791      1.00000
    256      -4.0716      1.00000
    257      -4.0715      1.00000
    258      -4.0705      1.00000
    259      -4.0704      1.00000
    260      -4.0622      1.00000
    261      -4.0611      1.00000
    262      -4.0605      1.00000
    263      -4.0597      1.00000
    264      -4.0468      1.00000
    265      -4.0462      1.00000
    266      -4.0333      1.00000
    267      -4.0280      1.00000
    268      -3.9992      1.00000
    269      -3.9990      1.00000
    270      -3.9964      1.00000
    271      -3.9963      1.00000
    272      -3.9960      1.00000
    273      -3.9953      1.00000
    274      -3.9946      1.00000
    275      -3.9944      1.00000
    276      -3.9391      1.00000
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    278      -3.9120      1.00000
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    282      -3.9064      1.00000
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    286      -3.8413      1.00000
    287      -3.7070      1.00000
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    289      -3.2378      1.00000
    290      -3.2377      1.00000
    291      -3.2364      1.00000
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    295      -3.1840      1.00000
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    300      -3.0959      1.00000
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    565      -0.0534      1.00000
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    569      -0.0402      1.00000
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    571      -0.0047      1.00000
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    573       0.0099      1.00000
    574       0.0104      1.00000
    575       0.0857      1.00000
    576       0.0857      1.00000
    577       2.6241      0.00000
    578       2.6254      0.00000
    579       2.6255      0.00000
    580       2.6269      0.00000
    581       2.6441      0.00000
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    583       2.6444      0.00000
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    585       2.6507      0.00000
    586       2.6520      0.00000
    587       2.6607      0.00000
    588       2.6612      0.00000
    589       2.6619      0.00000
    590       2.6625      0.00000
    591       2.6647      0.00000
    592       2.6659      0.00000
    593       2.6672      0.00000
    594       2.6673      0.00000
    595       2.6724      0.00000
    596       2.6736      0.00000
    597       2.6943      0.00000
    598       2.6950      0.00000
    599       2.6951      0.00000
    600       2.6987      0.00000
    601       2.6988      0.00000
    602       2.6991      0.00000
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    609       2.7307      0.00000
    610       2.7427      0.00000
    611       2.7438      0.00000
    612       2.7513      0.00000
    613       2.7683      0.00000
    614       2.7683      0.00000
    615       2.7803      0.00000
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    617       2.7817      0.00000
    618       2.7818      0.00000
    619       2.8745      0.00000
    620       2.8752      0.00000
    621       2.8753      0.00000
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    623       2.9052      0.00000
    624       2.9064      0.00000
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    627       2.9369      0.00000
    628       2.9378      0.00000
    629       2.9388      0.00000
    630       2.9395      0.00000
    631       2.9440      0.00000
    632       2.9969      0.00000
    633       2.9970      0.00000
    634       3.0003      0.00000
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    636       3.0065      0.00000
    637       3.0073      0.00000
    638       3.0099      0.00000
    639       3.0100      0.00000
    640       3.0110      0.00000
    641       3.0110      0.00000
    642       3.0223      0.00000
    643       3.0224      0.00000
    644       3.0314      0.00000
    645       3.0384      0.00000
    646       3.0972      0.00000
    647       3.1458      0.00000
    648       3.1458      0.00000
    649       3.2108      0.00000
    650       3.2781      0.00000
    651       3.2789      0.00000
    652       3.2836      0.00000
    653       3.2892      0.00000
    654       3.3052      0.00000
    655       3.3052      0.00000
    656       3.3084      0.00000
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    658       3.3128      0.00000
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    660       3.3682      0.00000
    661       3.3682      0.00000
    662       3.3718      0.00000
    663       3.3719      0.00000
    664       3.3732      0.00000
    665       3.3733      0.00000
    666       3.3739      0.00000
    667       3.3747      0.00000
    668       3.3750      0.00000
    669       3.3760      0.00000
    670       3.3912      0.00000
    671       3.4094      0.00000
    672       3.4102      0.00000
    673       3.4158      0.00000
    674       3.4161      0.00000
    675       3.4214      0.00000
    676       3.4214      0.00000
    677       3.4413      0.00000
    678       3.4413      0.00000
    679       3.4423      0.00000
    680       3.4424      0.00000
    681       3.4455      0.00000
    682       3.4470      0.00000
    683       3.4507      0.00000
    684       3.4537      0.00000
    685       3.4549      0.00000
    686       3.4552      0.00000
    687       3.4563      0.00000
    688       3.4691      0.00000
    689       3.4694      0.00000
    690       3.4730      0.00000
    691       3.4731      0.00000
    692       3.4773      0.00000
    693       3.4775      0.00000
    694       3.5228      0.00000
    695       3.5241      0.00000
    696       3.5289      0.00000
    697       3.5550      0.00000
    698       3.5550      0.00000
    699       3.5568      0.00000
    700       3.5568      0.00000
    701       3.5632      0.00000
    702       3.5633      0.00000
    703       3.5806      0.00000
    704       3.5816      0.00000
    705       3.5820      0.00000
    706       3.5825      0.00000
    707       3.5887      0.00000
    708       3.5896      0.00000
    709       3.6085      0.00000
    710       3.6087      0.00000
    711       3.6089      0.00000
    712       3.6089      0.00000
    713       3.6239      0.00000
    714       3.6242      0.00000
    715       3.6822      0.00000
    716       3.6823      0.00000
    717       3.6825      0.00000
    718       3.6827      0.00000
    719       3.7006      0.00000
    720       3.7007      0.00000
    721       3.7049      0.00000
    722       3.7049      0.00000
    723       3.7053      0.00000
    724       3.7054      0.00000
    725       3.7424      0.00000
    726       3.7424      0.00000
    727       3.7543      0.00000
    728       3.7548      0.00000
    729       3.7549      0.00000
    730       3.7554      0.00000
    731       3.7612      0.00000
    732       3.7613      0.00000
    733       3.7668      0.00000
    734       3.7671      0.00000
    735       3.7727      0.00000
    736       3.7727      0.00000
    737       3.7759      0.00000
    738       3.7760      0.00000
    739       3.8096      0.00000
    740       3.8097      0.00000
    741       3.8156      0.00000
    742       3.8165      0.00000
    743       3.8166      0.00000
    744       3.8172      0.00000
    745       3.8225      0.00000
    746       3.8226      0.00000
    747       3.8261      0.00000
    748       3.8269      0.00000
    749       3.8596      0.00000
    750       3.8601      0.00000
    751       3.9078      0.00000
    752       3.9088      0.00000
    753       3.9100      0.00000
    754       3.9117      0.00000
    755       3.9125      0.00000
    756       3.9709      0.00000
    757       6.9793      0.00000
    758       8.0305      0.00000
    759       8.0334      0.00000
    760       8.1256      0.00000
    761       8.1264      0.00000
    762       8.7410      0.00000
    763       8.7411      0.00000
    764       8.9282      0.00000
    765       8.9290      0.00000
    766       8.9312      0.00000
    767       8.9323      0.00000
    768       9.2026      0.00000
    769       9.2027      0.00000
    770       9.3719      0.00000
    771       9.3720      0.00000
    772       9.3753      0.00000
    773       9.3754      0.00000
    774       9.5252      0.00000
    775       9.5253      0.00000
    776       9.7248      0.00000
    777       9.7248      0.00000
    778       9.7271      0.00000
    779       9.7273      0.00000
    780       9.9374      0.00000
    781       9.9374      0.00000
    782       9.9403      0.00000
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    784      10.0375      0.00000
    785      10.0431      0.00000
    786      10.0766      0.00000
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    788      10.2487      0.00000
    789      10.2497      0.00000
    790      10.2519      0.00000
    791      10.2523      0.00000
    792      10.5539      0.00000
    793      10.5545      0.00000
    794      10.5617      0.00000
    795      10.5618      0.00000
    796      10.9181      0.00000
    797      10.9181      0.00000
    798      10.9188      0.00000
    799      10.9188      0.00000
    800      10.9350      0.00000
    801      11.0243      0.00000
    802      11.0244      0.00000
    803      11.0390      0.00000
    804      11.0398      0.00000
    805      11.0412      0.00000
    806      11.0415      0.00000
    807      11.0479      0.00000
    808      11.0481      0.00000
    809      11.0573      0.00000
    810      11.0574      0.00000
    811      11.0815      0.00000
    812      11.0817      0.00000
    813      11.0923      0.00000
    814      11.0924      0.00000
    815      11.1077      0.00000
    816      11.1141      0.00000
    817      11.1427      0.00000
    818      11.1429      0.00000
    819      11.2654      0.00000
    820      11.2661      0.00000
    821      11.2819      0.00000
    822      11.2823      0.00000
    823      11.3015      0.00000
    824      11.3303      0.00000
    825      11.3304      0.00000
    826      11.3738      0.00000
    827      11.3739      0.00000
    828      11.3765      0.00000
    829      11.3766      0.00000
    830      11.3825      0.00000
    831      11.3825      0.00000
    832      11.4256      0.00000
    833      11.4263      0.00000
    834      11.4323      0.00000
    835      11.4329      0.00000
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    837      11.5574      0.00000
    838      11.5896      0.00000
    839      11.5937      0.00000
    840      11.6393      0.00000
    841      11.6394      0.00000
    842      11.6426      0.00000
    843      11.6427      0.00000
    844      11.6656      0.00000
    845      11.6657      0.00000
    846      11.6720      0.00000
    847      11.6726      0.00000
    848      11.6738      0.00000
    849      11.6743      0.00000
    850      11.7316      0.00000
    851      11.7316      0.00000
    852      11.7508      0.00000
    853      11.7517      0.00000
    854      11.7883      0.00000
    855      11.7884      0.00000
    856      11.7892      0.00000
    857      11.7907      0.00000
    858      11.7907      0.00000
    859      11.8188      0.00000
    860      11.8275      0.00000
    861      11.8479      0.00000
    862      11.8484      0.00000
    863      11.8567      0.00000
    864      11.8571      0.00000
    865      11.8582      0.00000
    866      11.8586      0.00000
    867      11.9151      0.00000
    868      11.9155      0.00000
    869      11.9204      0.00000
    870      11.9211      0.00000
    871      11.9936      0.00000
    872      11.9966      0.00000
    873      11.9973      0.00000
    874      12.0381      0.00000
    875      12.0455      0.00000
    876      12.1864      0.00000
    877      12.2106      0.00000
    878      12.2120      0.00000
    879      12.2165      0.00000
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    881      12.2178      0.00000
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    883      12.2247      0.00000
    884      12.2257      0.00000
    885      12.2758      0.00000
    886      12.2759      0.00000
    887      12.4053      0.00000
    888      12.4894      0.00000
    889      12.4895      0.00000
    890      12.5161      0.00000
    891      12.5179      0.00000
    892      12.5447      0.00000
    893      12.5484      0.00000
    894      12.5520      0.00000
    895      12.5598      0.00000
    896      12.6130      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.694  -0.065  -0.100  -0.048  -0.150 -11.084  -0.063  -0.097
 -0.065 -10.967   0.035  -0.123  -0.025  -0.063 -11.349   0.034
 -0.100   0.035 -10.511   0.040   0.140  -0.097   0.034 -10.907
 -0.048  -0.123   0.040 -10.718   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.660  -0.145  -0.024   0.135
-11.084  -0.063  -0.097  -0.047  -0.145 -11.437  -0.060  -0.093
 -0.063 -11.349   0.034  -0.119  -0.024  -0.060 -11.692   0.033
 -0.097   0.034 -10.907   0.039   0.135  -0.093   0.033 -11.265
 -0.047  -0.119   0.039 -11.107   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.052  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.014
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.030   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.029   0.222   0.105   0.095  -8.201   0.028   0.215
  0.029  -7.554  -0.031   0.004   0.024   0.028  -8.055  -0.030
  0.222  -0.031  -7.891  -0.008  -0.234   0.215  -0.030  -8.382
  0.105   0.004  -0.008  -7.599  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.234  -0.125  -7.714   0.092   0.024  -0.227
 -8.201   0.028   0.215   0.102   0.092  -8.655   0.027   0.207
  0.028  -8.055  -0.030   0.004   0.024   0.027  -8.514  -0.029
  0.215  -0.030  -8.382  -0.007  -0.227   0.207  -0.029  -8.831
  0.102   0.004  -0.007  -8.099  -0.121   0.099   0.005  -0.007
  0.092   0.024  -0.227  -0.121  -8.209   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.955  -0.287   2.056  -1.576   1.818  -9.302   0.344  -1.310   1.887  -1.204  -0.690   0.115  -0.707  -0.182  -0.976   0.108
 -0.287  10.831   0.344   0.035  -1.919   0.342  -8.525  -0.401   0.038   1.998   0.189  -0.037   0.787  -0.289  -0.032  -0.116
  2.056   0.344   9.185  -2.107  -2.455  -1.308  -0.401  -8.236   1.796   1.626   0.095  -0.065   0.004  -1.297  -0.124   0.011
 -1.576   0.035  -2.107  10.095   0.551   1.889   0.035   1.793  -7.999  -0.834  -0.494   0.046   0.034   0.516   0.744  -0.007
  1.818  -1.919  -2.455   0.551   9.921  -1.205   1.995   1.631  -0.831  -8.386   0.705  -0.076  -1.038   0.223   0.260   0.164
 -9.302   0.342  -1.308   1.889  -1.205   8.915  -0.409   0.644  -2.200   0.690   0.738  -0.141   0.722   0.166   1.078  -0.107
  0.344  -8.525  -0.401   0.035   1.995  -0.409   7.538   0.467  -0.114  -2.092  -0.196   0.043  -0.822   0.310   0.045   0.130
 -1.310  -0.401  -8.236   1.793   1.631   0.644   0.467   8.474  -1.569  -0.880  -0.109   0.062   0.025   1.419   0.032  -0.013
  1.887   0.038   1.796  -7.999  -0.831  -2.200  -0.114  -1.569   7.195   1.124   0.537  -0.073  -0.021  -0.547  -0.805   0.003
 -1.204   1.998   1.626  -0.834  -8.386   0.690  -2.092  -0.880   1.124   8.089  -0.805   0.113   1.102  -0.196  -0.350  -0.183
 -0.690   0.189   0.095  -0.494   0.705   0.738  -0.196  -0.109   0.537  -0.805   3.297  -0.616   0.080   0.037  -0.070  -0.017
  0.115  -0.037  -0.065   0.046  -0.076  -0.141   0.043   0.062  -0.073   0.113  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.707   0.787   0.004   0.034  -1.038   0.722  -0.822   0.025  -0.021   1.102   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.289  -1.297   0.516   0.223   0.166   0.310   1.419  -0.547  -0.196   0.037  -0.003  -0.023   0.510   0.065   0.004
 -0.976  -0.032  -0.124   0.744   0.260   1.078   0.045   0.032  -0.805  -0.350  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.047  -0.190   0.002   0.023   0.138   0.069   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.680  -0.020   2.710  -0.246   2.496  -5.093   0.044  -2.088   0.283  -1.985   0.011  -0.037  -0.318  -0.183  -0.193   0.035
 -0.020   9.221   0.067   0.176  -0.878   0.040  -6.245  -0.075  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.710   0.067   5.224  -1.983  -3.031  -2.094  -0.083  -3.205   1.636   2.327  -0.077  -0.024   0.024  -0.338  -0.217   0.006
 -0.246   0.176  -1.983   8.202  -0.113   0.287  -0.127   1.629  -5.444  -0.003  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.496  -0.878  -3.031  -0.113   6.946  -1.991   0.751   2.331   0.003  -4.502   0.053   0.067  -0.342   0.180  -0.038   0.023
 -5.093   0.040  -2.094   0.287  -1.991   3.244  -0.047   1.643  -0.244   1.572  -0.024   0.029   0.227   0.138   0.117  -0.025
  0.044  -6.245  -0.083  -0.127   0.751  -0.047   4.125   0.068   0.089  -0.611   0.006  -0.003  -0.195   0.072   0.040   0.011
 -2.088  -0.075  -3.205   1.629   2.331   1.643   0.068   1.769  -1.308  -1.830   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.283  -0.125   1.636  -5.444   0.003  -0.244   0.089  -1.308   3.523   0.016   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.985   0.756   2.327  -0.003  -4.502   1.572  -0.611  -1.830   0.016   2.779  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.011  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.318   0.277   0.024   0.014  -0.342   0.227  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.276   0.180   0.138   0.072   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.314
    2        0.503   0.794   6.017   7.314
    3        0.503   0.793   6.018   7.314
    4        0.503   0.794   6.017   7.314
    5        0.503   0.793   6.018   7.313
    6        0.503   0.793   6.018   7.314
    7        0.503   0.793   6.018   7.314
    8        0.503   0.793   6.018   7.314
    9        0.503   0.793   6.018   7.314
   10        0.503   0.793   6.018   7.314
   11        0.503   0.793   6.018   7.314
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.017   7.314
   14        0.503   0.793   6.018   7.313
   15        0.503   0.793   6.017   7.314
   16        0.503   0.793   6.018   7.314
   17        0.503   0.794   6.017   7.314
   18        0.503   0.793   6.018   7.314
   19        0.503   0.793   6.018   7.314
   20        0.503   0.794   6.017   7.314
   21        0.503   0.793   6.018   7.314
   22        0.503   0.794   6.017   7.314
   23        0.503   0.793   6.018   7.313
   24        0.503   0.793   6.018   7.314
   25        0.503   0.793   6.018   7.314
   26        0.503   0.793   6.018   7.314
   27        0.503   0.793   6.018   7.314
   28        0.503   0.793   6.018   7.314
   29        0.503   0.793   6.018   7.314
   30        0.503   0.793   6.018   7.314
   31        0.503   0.794   6.017   7.314
   32        0.503   0.793   6.018   7.313
   33        0.503   0.793   6.017   7.314
   34        0.503   0.793   6.018   7.314
   35        0.503   0.794   6.017   7.314
   36        0.503   0.793   6.018   7.314
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.141
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.562   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.561   0.000   5.159
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.141
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.159
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.541   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.561   0.000   5.159
   68        1.598   3.562   0.000   5.159
   69        1.599   3.544   0.000   5.143
   70        1.600   3.541   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.561   0.000   5.159
   76        1.598   3.561   0.000   5.159
   77        1.599   3.544   0.000   5.143
   78        1.600   3.541   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.541   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.159
   84        1.598   3.561   0.000   5.159
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.141
   89        1.598   3.562   0.000   5.160
   90        1.598   3.562   0.000   5.160
   91        1.598   3.561   0.000   5.159
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.141
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.561   0.000   5.159
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.159
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.141
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.159
  117        1.599   3.544   0.000   5.143
  118        1.600   3.541   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.562   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.561   0.000   5.159
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.141
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.159
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.541   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.561   0.000   5.159
  140        1.598   3.562   0.000   5.159
  141        1.599   3.543   0.000   5.143
  142        1.600   3.541   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.561   0.000   5.159
  148        1.598   3.561   0.000   5.159
  149        1.599   3.544   0.000   5.143
  150        1.600   3.541   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.541   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.159
  156        1.598   3.561   0.000   5.159
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.141
  161        1.598   3.562   0.000   5.160
  162        1.598   3.562   0.000   5.160
  163        1.598   3.561   0.000   5.159
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.141
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.561   0.000   5.159
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.159
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.020   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.020   0.000   1.679
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.020   0.000   1.679
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.020   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.020   0.000   1.679
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.020   0.000   1.679
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.020   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.020   0.000   1.679
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.046 576.816 216.6401065.501



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.217   3.306
    3        0.021   0.069   3.217   3.306
    4        0.021   0.069   3.216   3.306
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.307
    7        0.021   0.069   3.217   3.306
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.216   3.306
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.306
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.217   3.307
   16        0.021   0.069   3.216   3.306
   17        0.021   0.069   3.217   3.306
   18        0.021   0.069   3.216   3.306
   19        0.021   0.069   3.216   3.306
   20        0.021   0.069   3.217   3.306
   21        0.021   0.069   3.216   3.306
   22        0.021   0.069   3.216   3.306
   23        0.021   0.069   3.217   3.306
   24        0.021   0.069   3.217   3.307
   25        0.021   0.069   3.217   3.306
   26        0.021   0.069   3.217   3.306
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.216   3.306
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.216   3.306
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.217   3.307
   34        0.021   0.069   3.217   3.306
   35        0.021   0.069   3.217   3.306
   36        0.021   0.069   3.216   3.306
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.142
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.142
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.008   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.053
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.142
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.143
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.130   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.143
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.143
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.054
   83        0.012   0.130   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.142
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.008   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.053
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.142
  101        0.006   0.136   0.000   0.142
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.008   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.053
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.142
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.142
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.053
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.142
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.143
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.130   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.143
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.143
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.054
  155        0.012   0.130   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.142
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.008   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.053
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.142
  173        0.006   0.136   0.000   0.142
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.008   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.053
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.293  18.831 115.797 136.922

    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0068: real time      1.0075
    STRESS:  cpu time      7.3956: real time      7.4010
    FORCOR:  cpu time      1.1219: real time      1.1229
    FORHAR:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.23333  3255.23333  3255.23333
  Ewald  -23385.42693-17310.07563-19281.35525    -0.22639     0.06625  1351.16723
  Hartree  8100.68020 10882.07799 10205.40861    -0.12639    -0.00131   651.34631
  E(xc)   -6626.70565 -6634.10359 -6631.24023     0.00060     0.00088     2.85596
  Local   -3725.23100-12458.51073 -9855.39965     0.35138    -0.06029 -2042.57331
  n-local -2854.36386 -2778.60570 -2807.96376    -0.00403     0.00011     0.26861
  augment  2454.68502  2406.54955  2426.39315    -0.00018    -0.00259    -4.25343
  Kinetic 22780.07488 22636.38283 22686.87592     0.00963    -0.00656    41.32574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05399    -1.05195    -2.04789     0.00462    -0.00352     0.13712
  in kB      -0.62857    -0.62735    -1.22129     0.00275    -0.00210     0.08177
  external pressure =       -0.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.57
      direct lattice vectors                 reciprocal lattice vectors
    11.351055098 -0.000008130  0.455012630     0.088225930  0.000000108 -0.003202967
    -0.000017542 16.162747175  0.000059541     0.000000054  0.061870670 -0.000000230
     0.532396207  0.000054115 14.664886200    -0.002737417 -0.000000255  0.068289476

  length of vectors
    11.360171140 16.162747175 14.674547114     0.088284051  0.061870670  0.068344319


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.173E+02   0.209E+01 -.533E+00 -.503E+00   -.376E-02 -.562E-02 0.169E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.204E+01 0.485E+00 -.424E+00   0.402E-04 -.136E-03 -.154E-02
   -.329E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.174E+02   0.210E+01 -.535E+00 -.508E+00   -.590E-02 -.359E-02 0.249E-02
   -.335E+02 -.163E+02 0.181E+02   0.316E+02 0.158E+02 -.177E+02   0.204E+01 0.486E+00 -.428E+00   -.701E-03 0.200E-02 -.166E-03
   -.328E+02 0.190E+02 0.177E+02   0.308E+02 -.185E+02 -.173E+02   0.209E+01 -.533E+00 -.506E+00   -.443E-02 -.207E-02 0.373E-02
   -.334E+02 -.162E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.484E+00 -.425E+00   0.750E-04 0.441E-03 -.244E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.178E+02   0.205E+01 -.527E+00 -.473E+00   0.379E-02 0.497E-03 -.124E-02
   -.328E+02 -.163E+02 0.180E+02   0.308E+02 0.158E+02 -.176E+02   0.204E+01 0.521E+00 -.459E+00   0.566E-02 0.288E-02 -.172E-02
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.179E+02   0.205E+01 -.532E+00 -.465E+00   0.417E-02 -.475E-03 -.517E-02
   -.329E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.205E+01 0.527E+00 -.472E+00   0.315E-02 0.137E-02 -.133E-02
   -.328E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.204E+01 -.521E+00 -.461E+00   0.480E-02 -.182E-02 -.136E-02
   -.328E+02 -.165E+02 0.182E+02   0.309E+02 0.160E+02 -.178E+02   0.205E+01 0.531E+00 -.466E+00   0.468E-02 0.837E-03 -.462E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.485E+00 -.427E+00   -.416E-03 -.466E-02 -.906E-03
   -.328E+02 -.190E+02 0.177E+02   0.308E+02 0.185E+02 -.173E+02   0.209E+01 0.534E+00 -.506E+00   -.421E-02 0.196E-02 0.304E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.485E+00 -.425E+00   -.476E-03 -.107E-02 -.199E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.173E+02   0.209E+01 0.533E+00 -.503E+00   -.367E-02 0.532E-02 0.247E-02
   -.333E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.485E+00 -.424E+00   0.517E-03 -.341E-03 -.441E-03
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.209E+01 0.535E+00 -.509E+00   -.513E-02 0.467E-02 0.275E-02
   -.328E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.173E+02   0.209E+01 -.533E+00 -.503E+00   -.376E-02 -.521E-02 0.178E-02
   -.333E+02 -.164E+02 0.180E+02   0.314E+02 0.160E+02 -.176E+02   0.204E+01 0.485E+00 -.425E+00   0.450E-03 -.408E-03 -.141E-02
   -.329E+02 0.191E+02 0.178E+02   0.309E+02 -.186E+02 -.174E+02   0.210E+01 -.535E+00 -.507E+00   -.552E-02 -.357E-02 0.248E-02
   -.335E+02 -.163E+02 0.181E+02   0.315E+02 0.158E+02 -.177E+02   0.204E+01 0.486E+00 -.428E+00   -.102E-02 0.177E-02 -.898E-05
   -.328E+02 0.191E+02 0.177E+02   0.308E+02 -.186E+02 -.173E+02   0.209E+01 -.533E+00 -.506E+00   -.432E-02 -.243E-02 0.379E-02
   -.334E+02 -.162E+02 0.180E+02   0.315E+02 0.158E+02 -.176E+02   0.204E+01 0.485E+00 -.425E+00   0.559E-04 0.371E-03 -.202E-02
   -.329E+02 0.163E+02 0.182E+02   0.309E+02 -.158E+02 -.178E+02   0.205E+01 -.527E+00 -.473E+00   0.311E-02 -.130E-03 -.468E-03
   -.328E+02 -.163E+02 0.180E+02   0.308E+02 0.158E+02 -.176E+02   0.204E+01 0.522E+00 -.460E+00   0.491E-02 0.236E-02 -.904E-03
   -.329E+02 0.164E+02 0.183E+02   0.309E+02 -.159E+02 -.178E+02   0.205E+01 -.531E+00 -.466E+00   0.369E-02 -.433E-03 -.505E-02
   -.329E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.205E+01 0.527E+00 -.472E+00   0.233E-02 0.779E-03 -.126E-02
   -.328E+02 0.162E+02 0.180E+02   0.309E+02 -.157E+02 -.176E+02   0.204E+01 -.522E+00 -.461E+00   0.422E-02 -.173E-02 -.145E-02
   -.328E+02 -.165E+02 0.183E+02   0.309E+02 0.160E+02 -.178E+02   0.205E+01 0.531E+00 -.466E+00   0.451E-02 0.830E-03 -.446E-02
   -.335E+02 0.163E+02 0.181E+02   0.315E+02 -.159E+02 -.177E+02   0.204E+01 -.485E+00 -.427E+00   -.378E-04 -.427E-02 -.510E-03
   -.328E+02 -.190E+02 0.177E+02   0.308E+02 0.185E+02 -.173E+02   0.209E+01 0.534E+00 -.506E+00   -.444E-02 0.231E-02 0.257E-02
   -.334E+02 0.163E+02 0.180E+02   0.315E+02 -.159E+02 -.176E+02   0.204E+01 -.485E+00 -.425E+00   0.131E-03 -.117E-02 -.231E-02
   -.329E+02 -.191E+02 0.178E+02   0.309E+02 0.186E+02 -.173E+02   0.209E+01 0.533E+00 -.503E+00   -.374E-02 0.604E-02 0.248E-02
   -.333E+02 0.166E+02 0.180E+02   0.313E+02 -.161E+02 -.176E+02   0.203E+01 -.485E+00 -.424E+00   0.756E-03 -.339E-03 -.780E-03
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.209E+01 0.535E+00 -.509E+00   -.478E-02 0.442E-02 0.303E-02
   -.807E+02 0.213E+02 -.988E+02   0.107E+03 -.322E+02 0.108E+03   -.260E+02 0.109E+02 -.891E+01   -.159E-02 -.985E-03 0.931E-03
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.788E+02   0.262E+02 0.436E+01 0.155E+02   0.391E-02 0.580E-02 -.847E-03
   -.824E+02 -.189E+02 -.992E+02   0.108E+03 0.295E+02 0.108E+03   -.261E+02 -.106E+02 -.907E+01   0.187E-02 -.279E-02 0.935E-02
   0.862E+02 -.983E+02 0.632E+02   -.112E+03 0.103E+03 -.786E+02   0.262E+02 -.432E+01 0.153E+02   0.394E-02 -.289E-01 0.414E-02
   -.990E+02 0.560E+01 0.609E+02   0.111E+03 0.103E+02 -.767E+02   -.123E+02 -.159E+02 0.158E+02   -.211E-01 0.798E-02 0.871E-02
   -.100E+03 -.390E+01 0.604E+02   0.112E+03 -.120E+02 -.762E+02   -.124E+02 0.159E+02 0.158E+02   -.574E-02 0.614E-02 0.148E-02
   0.116E+03 -.563E+02 -.371E+02   -.130E+03 0.602E+02 0.611E+02   0.136E+02 -.386E+01 -.240E+02   0.379E-02 -.994E-03 -.498E-02
   0.116E+03 0.572E+02 -.367E+02   -.130E+03 -.605E+02 0.606E+02   0.137E+02 0.324E+01 -.240E+02   0.209E-01 0.399E-02 0.415E-02
   -.804E+02 0.215E+02 -.986E+02   0.106E+03 -.324E+02 0.107E+03   -.259E+02 0.110E+02 -.891E+01   -.277E-02 0.141E-02 0.277E-01
   0.876E+02 0.100E+03 0.635E+02   -.114E+03 -.105E+03 -.791E+02   0.262E+02 0.436E+01 0.155E+02   0.343E-02 -.190E-01 -.789E-02
   -.824E+02 -.190E+02 -.994E+02   0.108E+03 0.295E+02 0.108E+03   -.261E+02 -.105E+02 -.907E+01   0.345E-02 -.407E-02 -.177E-01
   0.863E+02 -.983E+02 0.632E+02   -.112E+03 0.103E+03 -.785E+02   0.262E+02 -.435E+01 0.153E+02   0.284E-02 -.237E-01 0.408E-02
   -.990E+02 0.571E+01 0.611E+02   0.111E+03 0.101E+02 -.770E+02   -.123E+02 -.158E+02 0.159E+02   -.147E-01 0.415E-02 0.589E-02
   -.100E+03 -.400E+01 0.604E+02   0.113E+03 -.119E+02 -.761E+02   -.124E+02 0.159E+02 0.157E+02   0.101E-01 0.272E-01 -.395E-02
   0.116E+03 -.563E+02 -.371E+02   -.130E+03 0.602E+02 0.611E+02   0.136E+02 -.385E+01 -.240E+02   -.160E-01 0.709E-02 -.159E-01
   0.116E+03 0.572E+02 -.366E+02   -.130E+03 -.604E+02 0.606E+02   0.137E+02 0.319E+01 -.240E+02   0.140E-01 -.281E-03 0.417E-02
   -.806E+02 0.214E+02 -.986E+02   0.107E+03 -.324E+02 0.107E+03   -.259E+02 0.109E+02 -.889E+01   0.122E-02 0.194E-02 0.147E-02
   0.877E+02 0.100E+03 0.634E+02   -.114E+03 -.105E+03 -.789E+02   0.262E+02 0.436E+01 0.155E+02   0.424E-02 0.465E-02 -.983E-03
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   0.863E+02 0.982E+02 0.633E+02   -.112E+03 -.103E+03 -.786E+02   0.262E+02 0.434E+01 0.153E+02   0.252E-02 0.880E-02 -.396E-02
   -.806E+02 -.214E+02 -.986E+02   0.107E+03 0.323E+02 0.107E+03   -.259E+02 -.109E+02 -.890E+01   0.812E-03 -.115E-02 -.324E-02
   0.878E+02 -.100E+03 0.633E+02   -.114E+03 0.105E+03 -.788E+02   0.262E+02 -.436E+01 0.155E+02   0.427E-02 -.182E-02 -.182E-02
   -.100E+03 0.386E+01 0.604E+02   0.112E+03 0.121E+02 -.761E+02   -.124E+02 -.159E+02 0.158E+02   -.234E-02 -.913E-02 0.789E-03
   -.990E+02 -.549E+01 0.608E+02   0.111E+03 -.104E+02 -.766E+02   -.123E+02 0.159E+02 0.158E+02   -.565E-02 0.718E-02 0.131E-02
   0.116E+03 -.570E+02 -.367E+02   -.130E+03 0.602E+02 0.607E+02   0.137E+02 -.321E+01 -.240E+02   0.366E-02 0.220E-02 -.380E-02
   0.116E+03 0.563E+02 -.371E+02   -.130E+03 -.602E+02 0.611E+02   0.136E+02 0.386E+01 -.240E+02   -.191E-03 -.727E-04 -.683E-02
   -.824E+02 0.190E+02 -.994E+02   0.108E+03 -.295E+02 0.109E+03   -.261E+02 0.105E+02 -.908E+01   0.399E-02 0.264E-02 -.227E-01
   0.862E+02 0.983E+02 0.632E+02   -.112E+03 -.103E+03 -.786E+02   0.262E+02 0.431E+01 0.153E+02   0.415E-02 0.335E-01 0.580E-02
   -.807E+02 -.213E+02 -.987E+02   0.107E+03 0.322E+02 0.108E+03   -.260E+02 -.109E+02 -.892E+01   -.231E-02 0.128E-02 0.609E-02
   0.876E+02 -.100E+03 0.635E+02   -.114E+03 0.105E+03 -.790E+02   0.262E+02 -.435E+01 0.155E+02   0.406E-02 0.134E-01 -.738E-02
   -.100E+03 0.400E+01 0.604E+02   0.113E+03 0.119E+02 -.761E+02   -.124E+02 -.159E+02 0.157E+02   0.553E-02 -.204E-01 -.241E-02
   -.990E+02 -.551E+01 0.609E+02   0.111E+03 -.103E+02 -.767E+02   -.123E+02 0.159E+02 0.158E+02   -.244E-01 -.134E-01 0.973E-02
   0.116E+03 -.572E+02 -.366E+02   -.130E+03 0.604E+02 0.606E+02   0.137E+02 -.326E+01 -.240E+02   0.251E-01 -.631E-02 0.744E-02
   0.116E+03 0.563E+02 -.371E+02   -.130E+03 -.602E+02 0.611E+02   0.136E+02 0.385E+01 -.240E+02   -.116E-01 -.421E-02 -.138E-01
   0.776E+01 -.177E+02 -.276E+01   -.734E+01 0.169E+02 0.355E+01   -.411E+00 0.749E+00 -.769E+00   -.658E-03 -.163E-02 0.780E-03
   0.804E+01 0.196E+02 -.329E+01   -.756E+01 -.187E+02 0.406E+01   -.468E+00 -.835E+00 -.757E+00   0.149E-02 -.803E-03 0.163E-02
   0.768E+01 -.178E+02 -.273E+01   -.726E+01 0.170E+02 0.351E+01   -.409E+00 0.759E+00 -.761E+00   0.114E-02 -.174E-02 0.318E-02
   0.807E+01 0.195E+02 -.337E+01   -.760E+01 -.187E+02 0.414E+01   -.463E+00 -.820E+00 -.742E+00   0.125E-02 -.301E-02 -.189E-02
   0.771E+01 -.177E+02 -.277E+01   -.728E+01 0.169E+02 0.355E+01   -.419E+00 0.757E+00 -.760E+00   0.144E-02 -.328E-03 -.871E-03
   0.810E+01 0.195E+02 -.339E+01   -.762E+01 -.186E+02 0.417E+01   -.476E+00 -.817E+00 -.753E+00   -.892E-03 -.174E-02 0.332E-04
   0.758E+01 -.191E+02 -.294E+01   -.713E+01 0.183E+02 0.374E+01   -.451E+00 0.767E+00 -.781E+00   0.848E-04 0.187E-02 0.472E-03
   0.762E+01 0.191E+02 -.303E+01   -.716E+01 -.183E+02 0.382E+01   -.454E+00 -.767E+00 -.779E+00   0.169E-02 -.480E-03 0.138E-02
   0.763E+01 -.191E+02 -.302E+01   -.717E+01 0.184E+02 0.381E+01   -.453E+00 0.771E+00 -.780E+00   0.157E-02 0.737E-03 0.126E-02
   0.760E+01 0.192E+02 -.289E+01   -.715E+01 -.184E+02 0.370E+01   -.449E+00 -.774E+00 -.790E+00   0.218E-02 -.104E-02 -.103E-02
   0.759E+01 -.192E+02 -.289E+01   -.714E+01 0.184E+02 0.370E+01   -.447E+00 0.776E+00 -.790E+00   0.176E-02 0.195E-02 -.363E-03
   0.756E+01 0.190E+02 -.296E+01   -.711E+01 -.183E+02 0.376E+01   -.446E+00 -.763E+00 -.781E+00   0.391E-03 -.169E-02 0.448E-04
   0.810E+01 -.194E+02 -.338E+01   -.762E+01 0.186E+02 0.416E+01   -.480E+00 0.812E+00 -.750E+00   -.436E-03 0.347E-03 -.551E-03
   0.769E+01 0.177E+02 -.274E+01   -.727E+01 -.169E+02 0.353E+01   -.413E+00 -.757E+00 -.764E+00   0.126E-02 0.260E-02 0.236E-02
   0.804E+01 -.195E+02 -.332E+01   -.757E+01 0.186E+02 0.409E+01   -.469E+00 0.832E+00 -.749E+00   0.198E-02 0.407E-03 0.127E-02
   0.772E+01 0.177E+02 -.276E+01   -.729E+01 -.169E+02 0.354E+01   -.421E+00 -.755E+00 -.760E+00   0.112E-02 0.679E-03 -.924E-03
   0.807E+01 -.195E+02 -.340E+01   -.760E+01 0.186E+02 0.416E+01   -.461E+00 0.817E+00 -.741E+00   0.200E-02 0.153E-02 -.249E-02
   0.779E+01 0.177E+02 -.277E+01   -.737E+01 -.169E+02 0.356E+01   -.413E+00 -.750E+00 -.765E+00   -.695E-04 0.265E-02 0.137E-02
   0.777E+01 -.177E+02 -.276E+01   -.735E+01 0.169E+02 0.354E+01   -.415E+00 0.753E+00 -.770E+00   -.662E-03 -.142E-02 0.685E-03
   0.805E+01 0.196E+02 -.330E+01   -.757E+01 -.187E+02 0.407E+01   -.472E+00 -.833E+00 -.752E+00   0.179E-02 -.620E-03 0.175E-02
   0.768E+01 -.177E+02 -.274E+01   -.726E+01 0.169E+02 0.352E+01   -.409E+00 0.756E+00 -.759E+00   0.128E-02 -.180E-02 0.322E-02
   0.807E+01 0.195E+02 -.338E+01   -.760E+01 -.187E+02 0.414E+01   -.464E+00 -.822E+00 -.741E+00   0.124E-02 -.309E-02 -.192E-02
   0.772E+01 -.177E+02 -.277E+01   -.729E+01 0.169E+02 0.355E+01   -.420E+00 0.756E+00 -.761E+00   0.146E-02 -.339E-03 -.984E-03
   0.810E+01 0.195E+02 -.339E+01   -.762E+01 -.186E+02 0.416E+01   -.479E+00 -.819E+00 -.751E+00   -.101E-02 -.155E-02 0.148E-04
   0.759E+01 -.191E+02 -.295E+01   -.714E+01 0.183E+02 0.374E+01   -.452E+00 0.764E+00 -.779E+00   0.431E-03 0.145E-02 0.540E-03
   0.762E+01 0.191E+02 -.303E+01   -.716E+01 -.183E+02 0.382E+01   -.454E+00 -.769E+00 -.779E+00   0.139E-02 -.649E-03 0.151E-02
   0.762E+01 -.191E+02 -.302E+01   -.716E+01 0.183E+02 0.381E+01   -.452E+00 0.768E+00 -.781E+00   0.160E-02 0.667E-03 0.107E-02
   0.760E+01 0.192E+02 -.289E+01   -.715E+01 -.183E+02 0.370E+01   -.449E+00 -.772E+00 -.787E+00   0.214E-02 -.869E-03 -.817E-03
   0.759E+01 -.192E+02 -.289E+01   -.715E+01 0.184E+02 0.370E+01   -.450E+00 0.776E+00 -.791E+00   0.152E-02 0.181E-02 -.378E-03
   0.756E+01 0.190E+02 -.295E+01   -.712E+01 -.183E+02 0.375E+01   -.449E+00 -.766E+00 -.780E+00   0.213E-03 -.177E-02 0.627E-04
   0.810E+01 -.194E+02 -.339E+01   -.762E+01 0.186E+02 0.416E+01   -.479E+00 0.811E+00 -.747E+00   -.227E-03 0.590E-03 -.312E-03
   0.769E+01 0.177E+02 -.274E+01   -.727E+01 -.169E+02 0.353E+01   -.414E+00 -.755E+00 -.761E+00   0.173E-02 0.254E-02 0.264E-02
   0.804E+01 -.195E+02 -.332E+01   -.757E+01 0.186E+02 0.409E+01   -.471E+00 0.831E+00 -.750E+00   0.209E-02 0.438E-03 0.125E-02
   0.771E+01 0.177E+02 -.276E+01   -.728E+01 -.169E+02 0.354E+01   -.418E+00 -.755E+00 -.761E+00   0.980E-03 0.720E-03 -.125E-02
   0.807E+01 -.195E+02 -.339E+01   -.760E+01 0.186E+02 0.416E+01   -.460E+00 0.815E+00 -.743E+00   0.165E-02 0.149E-02 -.262E-02
   0.778E+01 0.177E+02 -.277E+01   -.736E+01 -.169E+02 0.355E+01   -.412E+00 -.751E+00 -.765E+00   -.245E-03 0.265E-02 0.128E-02
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.535E-02 0.107E+03   0.350E-12 0.142E-12 -.124E-11   0.114E+03 0.374E-02 -.111E+03   0.116E+00 -.366E-02 -.809E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.58995      3.62895      2.21417        -0.004620     -0.004162      0.005796
      4.51176      1.76172      4.77847        -0.009811     -0.002204     -0.000583
      1.76741      3.62787      7.10206        -0.016952     -0.002590      0.007931
      4.68858      1.76179      9.66661        -0.007062     -0.000664     -0.001242
      1.94504      3.62873     11.99038        -0.013147      0.004809      0.005060
      4.86637      1.76322     14.55515        -0.005415     -0.010026      0.003687
      1.58592      9.01181      2.21592        -0.014533      0.006495     -0.001806
      4.51154      7.15066      4.77511        -0.004579     -0.001130      0.002996
      1.76317      9.01165      7.10472        -0.012376     -0.006983      0.005912
      4.68983      7.15094      9.66219        -0.014117     -0.004625     -0.000931
      1.94012      9.01199     11.99372        -0.006558      0.002649      0.003124
      4.86709      7.15103     14.55092        -0.012122      0.006075      0.006090
      1.58465     14.40118      2.22060        -0.006960     -0.000730     -0.000724
      4.51666     12.53403      4.77188        -0.013290     -0.005226      0.004371
      1.76249     14.39976      7.10916        -0.006998      0.008688      0.002998
      4.69400     12.53381      9.66052        -0.003350      0.002834      0.007849
      1.94014     14.40132     11.99733        -0.009559     -0.000559     -0.002356
      4.87144     12.53481     14.54825        -0.016578      0.005303      0.009912
      7.26548      3.62895      2.44167        -0.005004     -0.004548      0.006362
     10.18726      1.76173      5.00597        -0.008908     -0.002777     -0.001402
      7.44295      3.62786      7.32963        -0.016374     -0.002587      0.007601
     10.36413      1.76181      9.89413        -0.007997     -0.001378     -0.000587
      7.62055      3.62876     12.21784        -0.012886      0.002992      0.005744
     10.54188      1.76323     14.78266        -0.005548     -0.010026      0.002805
      7.26148      9.01182      2.44342        -0.015238      0.004628     -0.001538
     10.18714      7.15067      5.00252        -0.006402     -0.001071      0.004472
      7.43873      9.01167      7.33218        -0.012892     -0.006605      0.006009
     10.36538      7.15093      9.88969        -0.014959     -0.004687      0.001106
      7.61565      9.01199     12.22121        -0.006078      0.003133      0.004288
     10.54264      7.15103     14.77841        -0.013818      0.006424      0.006080
      7.26017     14.40113      2.44814        -0.006883     -0.000117     -0.000103
     10.19223     12.53402      4.99941        -0.013934     -0.004939      0.004312
      7.43798     14.39976      7.33666        -0.005138      0.008998      0.003960
     10.36954     12.53376      9.88801        -0.003944      0.004816      0.006723
      7.61567     14.40134     12.22490        -0.009784     -0.000596     -0.002731
     10.54698     12.53478     14.77575        -0.017182      0.006081      0.010896
      1.49387      3.73561      3.99412        -0.006490      0.004164     -0.005893
      1.58410      1.89119      1.83891         0.009678      0.007689     -0.001274
      4.24152      1.64848      1.66858         0.005318     -0.000845     -0.005252
      4.51462      3.49925      4.40428         0.008951      0.003469     -0.004997
     11.33990      0.49718      4.61755        -0.008236      0.003745      0.002341
      2.74800      4.89007      1.82819        -0.012480      0.003552      0.002785
      0.12871      4.22760      1.37743         0.008378     -0.004425      0.009048
      3.04627      1.17904      3.93558         0.013301     -0.002591      0.006526
      1.66900      3.73310      8.88224        -0.002020      0.004420     -0.012433
      1.76235      1.89053      6.72495         0.011514      0.006478     -0.000781
      4.41985      1.64693      6.55653         0.000651     -0.000492      0.002247
      4.68996      3.49979      9.29429         0.003916     -0.002763     -0.008057
     11.51622      0.49710      9.50417        -0.007011     -0.001537      0.006139
      2.92471      4.88970      6.71752        -0.006693      0.006116      0.000474
      0.30525      4.22671      6.26598         0.013822     -0.005726      0.001019
      3.22268      1.18008      8.82379         0.013583     -0.002463     -0.001845
      1.84799      3.73554     13.77052         0.004074     -0.001159     -0.013784
      1.94043      1.89145     11.61420         0.009466      0.002405     -0.002707
      4.59771      1.64685     11.44481         0.009423      0.001906     -0.003443
      4.86919      3.50098     14.18161         0.001635     -0.004692     -0.007174
     11.69455      0.49811     14.39397        -0.012341      0.004073      0.006605
      3.10258      4.89026     11.60440        -0.010172      0.004955      0.001590
      0.48294      4.22723     11.15411         0.013627     -0.006164      0.001679
      3.40073      1.18077     13.71203         0.016916     -0.000986      0.010179
      1.49005      9.11293      3.99559         0.006545     -0.002894     -0.001131
      1.58332      7.27406      1.84286         0.005138      0.005849     -0.007595
      4.23890      7.04944      1.66593         0.008123      0.003904     -0.005729
      4.50956      8.88831      4.40100         0.009316     -0.004096     -0.007335
     11.34494      5.88918      4.61604        -0.013979      0.002081      0.003964
      2.74236     10.27451      1.82931        -0.014862     -0.005793      0.002637
      0.12420      9.61045      1.37773         0.014834     -0.000727      0.012594
      3.05160      6.55188      3.93524         0.004776     -0.002289      0.007187
      1.66734      9.11325      8.88458         0.009265     -0.004579     -0.006054
      1.75914      7.27317      6.73231         0.007847      0.015381     -0.007567
      4.41508      7.04980      6.55476         0.008028      0.002960     -0.001239
      4.68725      8.88866      9.28891         0.004566     -0.006086     -0.007855
     11.52192      5.88846      9.50320        -0.012926      0.004439      0.001633
      2.92076     10.27333      6.71832        -0.014597     -0.012018      0.001213
      0.30281      9.61026      6.26515         0.009723      0.001027      0.005170
      3.22824      6.55202      8.82414         0.013338      0.000372      0.011120
      1.84351      9.11285     13.77342         0.008431     -0.002999     -0.002905
      1.93801      7.27432     11.61989         0.008226      0.004590     -0.007805
      4.59396      7.04982     11.44181         0.005335      0.002309      0.000639
      4.86302      8.88949     14.17841         0.007971     -0.014928     -0.007846
     11.70042      5.88959     14.39207        -0.013661      0.011296      0.001183
      3.09776     10.27372     11.60722        -0.015146     -0.003009      0.004891
      0.47997      9.61041     11.15382         0.006049      0.001622      0.009170
      3.40681      6.55199     13.71146         0.010351     -0.001066      0.005229
      1.49365     14.51578      3.99880         0.007850      0.000030     -0.002433
      1.58616     12.66325      1.84816         0.004008      0.001793     -0.007883
      4.24080     12.42949      1.66356        -0.002290     -0.004112     -0.011841
      4.51186     14.27125      4.39580         0.011628      0.000151     -0.002088
     11.34974     11.27250      4.61344        -0.009580     -0.007158      0.002130
      2.73703     15.66567      1.83090        -0.006712      0.005595      0.006897
      0.11895     14.98323      1.37777         0.012557      0.002443     -0.002762
      3.05460     11.93555      3.93549         0.013675      0.006037      0.003172
      1.66988     14.51450      8.88745         0.007284      0.000582     -0.005497
      1.76518     12.66198      6.73583         0.001899      0.004363     -0.007778
      4.41956     12.42726      6.55197         0.003971      0.001395     -0.012827
      4.68810     14.27158      9.28546         0.008811     -0.008000     -0.002155
     11.52764     11.27260      9.50200        -0.013651     -0.002776      0.002876
      2.91530     15.66465      6.72048        -0.011440     -0.001610      0.006171
      0.29692     14.98247      6.26605         0.016787      0.000949      0.007628
      3.23282     11.93509      8.82379         0.008114      0.004199      0.008481
      1.84820     14.51591     13.77535         0.000050      0.001762      0.003742
      1.94315     12.66370     11.62297         0.007958     -0.001456     -0.004456
      4.59795     12.42712     11.44057        -0.006529     -0.003971     -0.007455
      4.86634     14.27220     14.17143         0.011780     -0.006038     -0.000451
     11.70410     11.27298     14.39108        -0.005109     -0.007446     -0.000828
      3.09302     15.66559     11.60895        -0.007645     -0.002817      0.002232
      0.47483     14.98447     11.15444         0.013143      0.002767      0.003725
      3.40929     11.93620     13.71233         0.011138      0.004345     -0.001317
      7.16940      3.73560      4.22166        -0.006315      0.003984     -0.006112
      7.25959      1.89120      2.06646         0.010192      0.007032     -0.001231
      9.91698      1.64842      1.89609         0.007149      0.000009     -0.005923
     10.19017      3.49927      4.63175         0.008047      0.002832     -0.005485
      5.66437      0.49719      4.39007        -0.007761      0.003501      0.002068
      8.42352      4.89003      2.05573        -0.012027      0.004192      0.002625
      5.80425      4.22759      1.60494         0.008271     -0.004335      0.008859
      8.72179      1.17903      4.16311         0.012960     -0.002747      0.004798
      7.34454      3.73311      9.10972        -0.002138      0.004468     -0.010707
      7.43787      1.89058      6.95247         0.011752      0.005442     -0.000724
     10.09537      1.64695      6.78402         0.000994     -0.000260      0.002689
     10.36551      3.49977      9.52183         0.002769     -0.002415     -0.008789
      5.84071      0.49708      9.27663        -0.007787     -0.001477      0.006358
      8.60025      4.88966      6.94503        -0.006487      0.006669      0.000485
      5.98084      4.22670      6.49356         0.012841     -0.005470      0.000315
      8.89823      1.18010      9.05131         0.013740     -0.002283     -0.002528
      7.52354      3.73554     13.99800         0.003581     -0.001117     -0.013531
      7.61593      1.89146     11.84163         0.010255      0.002263     -0.002219
     10.27324      1.64688     11.67236         0.009579      0.001961     -0.003917
     10.54473      3.50101     14.40913         0.000516     -0.006068     -0.007480
      6.01908      0.49814     14.16654        -0.012114      0.003223      0.006587
      8.77806      4.89026     11.83192        -0.009594      0.006240      0.001222
      6.15848      4.22724     11.38165         0.012526     -0.005694     -0.000120
      9.07619      1.18083     13.93957         0.017223     -0.000907      0.009677
      7.16556      9.11294      4.22309         0.007213     -0.003066     -0.001452
      7.25884      7.27402      2.07035         0.004495      0.007076     -0.007763
      9.91441      7.04943      1.89345         0.008448      0.003965     -0.006433
     10.18511      8.88831      4.62849         0.008803     -0.004107     -0.007617
      5.66943      5.88922      4.38855        -0.014415      0.000077      0.005267
      8.41791     10.27448      2.05688        -0.014458     -0.006135      0.001563
      5.79975      9.61047      1.60527         0.014684     -0.000515      0.012077
      8.72710      6.55192      4.16273         0.005557     -0.002079      0.007767
      7.34292      9.11322      9.11205         0.006978     -0.003473     -0.004626
      7.43466      7.27319      6.95982         0.008501      0.014637     -0.007494
     10.09064      7.04982      6.78225         0.007348      0.002669     -0.002240
     10.36282      8.88864      9.51647         0.003094     -0.006718     -0.008634
      5.84638      5.88845      9.27567        -0.013221      0.005070      0.001919
      8.59628     10.27334      6.94583        -0.013931     -0.012306      0.000550
      5.97836      9.61027      6.49264         0.009782      0.001120      0.004575
      8.90378      6.55202      9.05165         0.013371      0.000220      0.009701
      7.51905      9.11285     14.00093         0.007955     -0.002817     -0.002834
      7.61353      7.27437     11.84744         0.007843      0.003720     -0.008294
     10.26947      7.04980     11.66943         0.006313      0.002807     -0.001665
     10.53859      8.88951     14.40589         0.006557     -0.016294     -0.008380
      6.02491      5.88960     14.16454        -0.014210      0.011209      0.001554
      8.77325     10.27373     11.83472        -0.014647     -0.001967      0.004735
      6.15549      9.61038     11.38136         0.005269      0.001993      0.007395
      9.08225      6.55194     13.93901         0.011519     -0.000631      0.005739
      7.16916     14.51574      4.22637         0.007614      0.000200     -0.002961
      7.26166     12.66320      2.07576         0.003679      0.001543     -0.008312
      9.91631     12.42951      1.89114        -0.001985     -0.004107     -0.013576
     10.18739     14.27124      4.62332         0.012073      0.000406     -0.002064
      5.67418     11.27248      4.38591        -0.009895     -0.005437      0.001648
      8.41252     15.66567      2.05842        -0.007146      0.004350      0.006662
      5.79442     14.98318      1.60533         0.013033      0.002360     -0.002192
      8.73017     11.93552      4.16304         0.013390      0.005821      0.001894
      7.34542     14.51451      9.11497         0.006889      0.000450     -0.005885
      7.44075     12.66197      6.96333         0.000473      0.004925     -0.008223
     10.09508     12.42729      6.77950         0.003918      0.000917     -0.012889
     10.36363     14.27163      9.51289         0.008996     -0.010033     -0.001640
      5.85213     11.27265      9.27451        -0.013540     -0.003154      0.003046
      8.59084     15.66465      6.94797        -0.012067     -0.000558      0.006757
      5.97243     14.98245      6.49361         0.015629      0.001426      0.005784
      8.90831     11.93510      9.05126         0.008819      0.004237      0.009887
      7.52378     14.51590     14.00288        -0.001361      0.002409      0.005117
      7.61868     12.66373     11.85056         0.007937     -0.001696     -0.004790
     10.27351     12.42716     11.66807        -0.006404     -0.004239     -0.007499
     10.54184     14.27220     14.39895         0.011299     -0.007101     -0.000507
      6.02856     11.27300     14.16354        -0.005083     -0.008514     -0.000240
      8.76856     15.66556     11.83649        -0.007222     -0.001484      0.002601
      6.15039     14.98450     11.38196         0.012855      0.002676      0.004045
      9.08481     11.93617     13.93984         0.011915      0.004540     -0.001269
     11.49107      4.35898      5.12314         0.003227     -0.012650     -0.000182
      2.88270      1.03300      2.33940        -0.002489     -0.004588     -0.002874
     11.66745      4.35864     10.01129         0.006261     -0.013115      0.006756
      3.06038      1.03243      7.22733         0.001152     -0.003010      0.002564
     11.84627      4.35980     14.89984         0.003262     -0.011780     -0.003019
      3.23849      1.03305     12.11593        -0.006081      0.001810     -0.000698
     11.48924      9.74213      5.12269        -0.009429      0.003273     -0.003066
      2.88699      6.42027      2.33793        -0.003017     -0.002401     -0.007358
     11.66646      9.74230     10.01157        -0.002183      0.005566     -0.006983
      3.06345      6.42005      7.22687        -0.008017      0.000224     -0.004419
     11.84288      9.74262     14.90038        -0.007220      0.000128     -0.003100
      3.24212      6.42047     12.11397        -0.007443     -0.001301     -0.003185
     11.48552     15.12984      5.12489        -0.007682     -0.004881      0.002093
      2.88808     11.80425      2.33772         0.004548      0.012646      0.002365
     11.66215     15.13000     10.01315        -0.004134      0.002651      0.001641
      3.06677     11.80303      7.22629         0.001736      0.012439     -0.003155
     11.83978     15.13048     14.90121         0.002249      0.001224      0.002627
      3.24394     11.80388     12.11445         0.003002      0.013205     -0.000818
      5.81557      4.35894      4.89571         0.002166     -0.009984     -0.001584
      8.55822      1.03298      2.56687        -0.004337     -0.003774      0.000042
      5.99193      4.35866      9.78380         0.005121     -0.013800      0.006869
      8.73592      1.03247      7.45483         0.000633     -0.004970      0.003102
      6.17075      4.35981     14.67233         0.002955     -0.012131     -0.003674
      8.91401      1.03308     12.34344        -0.007982      0.001352      0.000463
      5.81372      9.74216      4.89514        -0.010614      0.001354     -0.001436
      8.56249      6.42026      2.56542        -0.002673     -0.002961     -0.007097
      5.99092      9.74235      9.78407        -0.001225      0.003417     -0.007897
      8.73899      6.42002      7.45433        -0.007718      0.001445     -0.003374
      6.16737      9.74263     14.67290        -0.008275      0.000195     -0.004242
      8.91763      6.42049     12.34149        -0.007809     -0.002360     -0.002208
      5.80996     15.12986      4.89739        -0.006606     -0.005564      0.003476
      8.56361     11.80420      2.56522         0.005318      0.014361      0.005560
      5.98662     15.12999      9.78567        -0.003194      0.003278      0.001234
      8.74228     11.80301      7.45379         0.003215      0.013484     -0.003318
      6.16426     15.13049     14.67377         0.001922      0.000299      0.001320
      8.91951     11.80392     12.34193         0.002320      0.012295     -0.000067
 -----------------------------------------------------------------------------------
    total drift:                               -0.159949     -0.005269     -4.163589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15713494 eV

  energy  without entropy=    -2068.15713494  energy(sigma->0) =    -2068.15713494

 d Force = 0.2365291E-04[-0.958E-04, 0.143E-03]  d Energy = 0.2191578E-03-0.196E-03
 d Force = 0.1157009E+01[ 0.116E+01, 0.116E+01]  d Ewald  = 0.4454448E+01-0.330E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8830: real time      2.8844


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0447: real time      0.5672
    FEWALD:  cpu time      0.0109: real time      0.0109
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23601.19 KBytes
  max/ min on nodes  :       5900.59       5899.94

    ORTHCH:  cpu time      1.0239: real time      1.0246
     LOOP+:  cpu time     63.3991: real time     63.9947


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1119: real time      1.1124
    SETDIJ:  cpu time      1.7511: real time      1.7520
     EDDAV:  cpu time     13.4904: real time     13.4997
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3746: real time      0.3751
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     16.7302: real time     16.7413

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1380723E-03  (-0.2910372E-01)
 number of electron    1296.0000024 magnetization     144.0000018
 augmentation part      230.4020389 magnetization     100.9598967

 Broyden mixing:
  rms(total) = 0.24028E-01    rms(broyden)= 0.23972E-01
  rms(prec ) = 0.24479E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.61289310
  Ewald energy   TEWEN  =    -59972.88384779
  -Hartree energ DENC   =    -29193.96583984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.48770747
  PAW double counting   =    190166.86846773  -191041.63791333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.94087188
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15736998 eV

  energy without entropy =    -2068.15736998  energy(sigma->0) =    -2068.15736998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1226: real time      1.1395
    SETDIJ:  cpu time      1.7621: real time      1.7629
    EDDIAG:  cpu time      2.6025: real time      2.6045
  RMM-DIIS:  cpu time      8.4087: real time      8.4168
    ORTHCH:  cpu time      0.7870: real time      0.7880
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3702: real time      0.3702
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0555: real time     15.0842

 eigenvalue-minimisations  :  3601
 total energy-change (2. order) :-0.2023055E-03  (-0.6023936E-03)
 number of electron    1296.0000024 magnetization     144.0000018
 augmentation part      230.4023298 magnetization     100.9594333

 Broyden mixing:
  rms(total) = 0.20637E-01    rms(broyden)= 0.20607E-01
  rms(prec ) = 0.21019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5033
  0.5033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.61289310
  Ewald energy   TEWEN  =    -59972.88384779
  -Hartree energ DENC   =    -29193.04331971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41453247
  PAW double counting   =    190226.19760373  -191101.02950909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.72795955
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15757228 eV

  energy without entropy =    -2068.15757228  energy(sigma->0) =    -2068.15757228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1227: real time      1.1406
    SETDIJ:  cpu time      1.7653: real time      1.7662
    EDDIAG:  cpu time      2.5442: real time      2.5460
  RMM-DIIS:  cpu time      8.4559: real time      8.4637
    ORTHCH:  cpu time      0.7919: real time      0.7926
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3618: real time      0.3618
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0445: real time     15.0735

 eigenvalue-minimisations  :  3585
 total energy-change (2. order) :-0.2073793E-03  (-0.1260629E-03)
 number of electron    1296.0000024 magnetization     144.0000018
 augmentation part      230.4110941 magnetization     100.9587917

 Broyden mixing:
  rms(total) = 0.15078E-01    rms(broyden)= 0.15040E-01
  rms(prec ) = 0.15362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.7697  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.61289310
  Ewald energy   TEWEN  =    -59972.88384779
  -Hartree energ DENC   =    -29192.76351910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.39062948
  PAW double counting   =    190242.11782720  -191116.95038081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.98341630
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15777966 eV

  energy without entropy =    -2068.15777966  energy(sigma->0) =    -2068.15777966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      1.1260: real time      1.1395
    SETDIJ:  cpu time      1.7608: real time      1.7616
    EDDIAG:  cpu time      2.5520: real time      2.5539
  RMM-DIIS:  cpu time      6.5372: real time      6.5439
    ORTHCH:  cpu time      0.8697: real time      0.8704
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     12.8463: real time     12.8699

 eigenvalue-minimisations  :  2409
 total energy-change (2. order) :-0.5581406E-04  (-0.2476154E-04)
 number of electron    1296.0000024 magnetization     144.0000018
 augmentation part      230.4110941 magnetization     100.9587917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.61289310
  Ewald energy   TEWEN  =    -59972.88384779
  -Hartree energ DENC   =    -29192.56632895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.36761548
  PAW double counting   =    190256.60215748  -191131.47328413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7964.11907523
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15783548 eV

  energy without entropy =    -2068.15783548  energy(sigma->0) =    -2068.15783548


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7291       2 -54.7295       3 -54.7296       4 -54.7304       5 -54.7281
       6 -54.7299       7 -54.7263       8 -54.7255       9 -54.7265      10 -54.7263
      11 -54.7257      12 -54.7262      13 -54.7301      14 -54.7282      15 -54.7299
      16 -54.7292      17 -54.7289      18 -54.7293      19 -54.7290      20 -54.7294
      21 -54.7297      22 -54.7304      23 -54.7280      24 -54.7300      25 -54.7264
      26 -54.7256      27 -54.7264      28 -54.7264      29 -54.7257      30 -54.7263
      31 -54.7303      32 -54.7279      33 -54.7298      34 -54.7291      35 -54.7289
      36 -54.7293      37 -76.9982      38 -76.9844      39 -77.0078      40 -76.9798
      41 -77.2779      42 -77.2710      43 -76.9138      44 -76.9120      45 -76.9953
      46 -76.9840      47 -77.0097      48 -76.9788      49 -77.2766      50 -77.2698
      51 -76.9103      52 -76.9112      53 -76.9954      54 -76.9847      55 -77.0097
      56 -76.9777      57 -77.2745      58 -77.2702      59 -76.9116      60 -76.9095
      61 -77.0023      62 -76.9835      63 -77.0015      64 -76.9808      65 -77.2642
      66 -77.2648      67 -76.9107      68 -76.9120      69 -77.0018      70 -76.9809
      71 -77.0024      72 -76.9835      73 -77.2660      74 -77.2628      75 -76.9103
      76 -76.9109      77 -77.0020      78 -76.9810      79 -77.0026      80 -76.9807
      81 -77.2629      82 -77.2639      83 -76.9118      84 -76.9101      85 -77.0097
      86 -76.9786      87 -76.9951      88 -76.9852      89 -77.2701      90 -77.2766
      91 -76.9111      92 -76.9117      93 -77.0079      94 -76.9780      95 -76.9957
      96 -76.9843      97 -77.2704      98 -77.2750      99 -76.9094     100 -76.9134
     101 -77.0094     102 -76.9793     103 -76.9977     104 -76.9841     105 -77.2697
     106 -77.2777     107 -76.9115     108 -76.9110     109 -76.9981     110 -76.9845
     111 -77.0079     112 -76.9797     113 -77.2783     114 -77.2711     115 -76.9137
     116 -76.9119     117 -76.9956     118 -76.9842     119 -77.0096     120 -76.9791
     121 -77.2765     122 -77.2698     123 -76.9105     124 -76.9111     125 -76.9951
     126 -76.9846     127 -77.0096     128 -76.9778     129 -77.2745     130 -77.2702
     131 -76.9117     132 -76.9096     133 -77.0022     134 -76.9835     135 -77.0014
     136 -76.9813     137 -77.2640     138 -77.2651     139 -76.9108     140 -76.9120
     141 -77.0015     142 -76.9808     143 -77.0020     144 -76.9838     145 -77.2659
     146 -77.2629     147 -76.9102     148 -76.9107     149 -77.0020     150 -76.9813
     151 -77.0022     152 -76.9807     153 -77.2627     154 -77.2639     155 -76.9117
     156 -76.9100     157 -77.0098     158 -76.9788     159 -76.9950     160 -76.9849
     161 -77.2700     162 -77.2767     163 -76.9110     164 -76.9115     165 -77.0079
     166 -76.9777     167 -76.9954     168 -76.9839     169 -77.2705     170 -77.2749
     171 -76.9095     172 -76.9134     173 -77.0094     174 -76.9793     175 -76.9976
     176 -76.9841     177 -77.2699     178 -77.2776     179 -76.9115     180 -76.9109
     181 -89.9452     182 -89.9518     183 -89.9447     184 -89.9519     185 -89.9440
     186 -89.9510     187 -89.9479     188 -89.9483     189 -89.9480     190 -89.9468
     191 -89.9465     192 -89.9477     193 -89.9514     194 -89.9446     195 -89.9513
     196 -89.9441     197 -89.9516     198 -89.9451     199 -89.9455     200 -89.9519
     201 -89.9447     202 -89.9520     203 -89.9439     204 -89.9511     205 -89.9477
     206 -89.9483     207 -89.9481     208 -89.9469     209 -89.9468     210 -89.9476
     211 -89.9517     212 -89.9446     213 -89.9514     214 -89.9438     215 -89.9517
     216 -89.9450



 E-fermi :   1.2046     XC(G=0): -10.2921     alpha+bet : -9.3059

 Fermi energy:         1.2046385795

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7216      1.00000
      2     -19.5710      1.00000
      3     -19.5660      1.00000
      4     -19.5514      1.00000
      5     -19.5506      1.00000
      6     -19.4768      1.00000
      7     -19.4768      1.00000
      8     -19.4269      1.00000
      9     -19.4263      1.00000
     10     -19.4219      1.00000
     11     -19.4213      1.00000
     12     -19.4203      1.00000
     13     -19.4202      1.00000
     14     -19.4041      1.00000
     15     -19.4040      1.00000
     16     -19.3989      1.00000
     17     -19.3988      1.00000
     18     -19.3603      1.00000
     19     -19.3602      1.00000
     20     -19.3366      1.00000
     21     -19.3366      1.00000
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    895      12.2528      0.00000
    896      12.2638      0.00000
 Fermi energy:         1.2046385795

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4854      1.00000
      2     -19.3309      1.00000
      3     -19.3253      1.00000
      4     -19.3129      1.00000
      5     -19.3123      1.00000
      6     -19.2345      1.00000
      7     -19.2344      1.00000
      8     -19.1842      1.00000
      9     -19.1836      1.00000
     10     -19.1800      1.00000
     11     -19.1799      1.00000
     12     -19.1784      1.00000
     13     -19.1779      1.00000
     14     -19.1556      1.00000
     15     -19.1555      1.00000
     16     -19.1496      1.00000
     17     -19.1494      1.00000
     18     -19.1187      1.00000
     19     -19.1187      1.00000
     20     -19.0905      1.00000
     21     -19.0904      1.00000
     22     -19.0834      1.00000
     23     -19.0832      1.00000
     24     -19.0510      1.00000
     25     -19.0510      1.00000
     26     -19.0459      1.00000
     27     -19.0457      1.00000
     28     -19.0285      1.00000
     29     -19.0281      1.00000
     30     -19.0156      1.00000
     31     -19.0092      1.00000
     32     -19.0037      1.00000
     33     -19.0034      1.00000
     34     -18.9976      1.00000
     35     -18.9974      1.00000
     36     -18.9554      1.00000
     37     -18.2079      1.00000
     38     -18.2044      1.00000
     39     -18.1759      1.00000
     40     -18.1743      1.00000
     41     -18.1733      1.00000
     42     -18.1721      1.00000
     43     -18.0923      1.00000
     44     -18.0923      1.00000
     45     -18.0875      1.00000
     46     -18.0874      1.00000
     47     -18.0872      1.00000
     48     -18.0835      1.00000
     49     -18.0834      1.00000
     50     -18.0798      1.00000
     51     -18.0797      1.00000
     52     -18.0648      1.00000
     53     -18.0646      1.00000
     54     -18.0625      1.00000
     55     -18.0624      1.00000
     56     -18.0191      1.00000
     57     -18.0181      1.00000
     58     -17.9963      1.00000
     59     -17.9952      1.00000
     60     -17.9947      1.00000
     61     -17.9941      1.00000
     62     -17.9824      1.00000
     63     -17.9823      1.00000
     64     -17.9440      1.00000
     65     -17.9440      1.00000
     66     -17.9229      1.00000
     67     -17.9228      1.00000
     68     -17.8965      1.00000
     69     -17.8940      1.00000
     70     -17.8876      1.00000
     71     -17.8868      1.00000
     72     -17.8643      1.00000
     73     -17.8332      1.00000
     74     -17.8332      1.00000
     75     -17.7770      1.00000
     76     -17.7769      1.00000
     77     -17.7757      1.00000
     78     -17.7757      1.00000
     79     -17.7667      1.00000
     80     -17.7621      1.00000
     81     -17.7610      1.00000
     82     -17.7554      1.00000
     83     -17.7544      1.00000
     84     -17.7536      1.00000
     85     -17.7535      1.00000
     86     -17.7383      1.00000
     87     -17.7383      1.00000
     88     -17.7344      1.00000
     89     -17.7333      1.00000
     90     -17.7322      1.00000
     91     -17.7311      1.00000
     92     -17.7128      1.00000
     93     -17.7127      1.00000
     94     -17.7088      1.00000
     95     -17.7086      1.00000
     96     -17.6908      1.00000
     97     -17.6907      1.00000
     98     -17.6856      1.00000
     99     -17.6855      1.00000
    100     -17.6801      1.00000
    101     -17.6796      1.00000
    102     -17.6756      1.00000
    103     -17.6750      1.00000
    104     -17.6747      1.00000
    105     -17.6745      1.00000
    106     -17.6681      1.00000
    107     -17.6677      1.00000
    108     -17.6605      1.00000
    109     -17.6562      1.00000
    110     -17.6562      1.00000
    111     -17.6548      1.00000
    112     -17.6547      1.00000
    113     -17.6418      1.00000
    114     -17.6414      1.00000
    115     -17.6413      1.00000
    116     -17.6410      1.00000
    117     -17.6277      1.00000
    118     -17.6277      1.00000
    119     -17.6160      1.00000
    120     -17.6160      1.00000
    121     -17.6135      1.00000
    122     -17.6134      1.00000
    123     -17.6134      1.00000
    124     -17.6123      1.00000
    125     -17.6121      1.00000
    126     -17.6121      1.00000
    127     -17.6076      1.00000
    128     -17.6075      1.00000
    129     -17.6069      1.00000
    130     -17.6063      1.00000
    131     -17.6016      1.00000
    132     -17.6009      1.00000
    133     -17.5980      1.00000
    134     -17.5937      1.00000
    135     -17.5936      1.00000
    136     -17.5727      1.00000
    137     -17.5726      1.00000
    138     -17.5707      1.00000
    139     -17.5707      1.00000
    140     -17.5649      1.00000
    141     -17.5649      1.00000
    142     -17.5501      1.00000
    143     -17.5483      1.00000
    144     -17.5130      1.00000
    145      -6.3603      1.00000
    146      -6.3596      1.00000
    147      -6.3162      1.00000
    148      -6.2586      1.00000
    149      -6.2576      1.00000
    150      -6.2302      1.00000
    151      -6.2301      1.00000
    152      -6.2070      1.00000
    153      -6.2069      1.00000
    154      -6.1689      1.00000
    155      -6.1681      1.00000
    156      -6.1680      1.00000
    157      -6.1645      1.00000
    158      -6.1640      1.00000
    159      -6.1376      1.00000
    160      -6.1376      1.00000
    161      -6.1199      1.00000
    162      -6.1153      1.00000
    163      -6.1108      1.00000
    164      -6.1101      1.00000
    165      -6.1048      1.00000
    166      -6.1042      1.00000
    167      -6.0633      1.00000
    168      -6.0632      1.00000
    169      -6.0608      1.00000
    170      -6.0608      1.00000
    171      -6.0439      1.00000
    172      -6.0350      1.00000
    173      -6.0349      1.00000
    174      -6.0348      1.00000
    175      -6.0298      1.00000
    176      -6.0298      1.00000
    177      -5.9754      1.00000
    178      -5.9753      1.00000
    179      -5.9686      1.00000
    180      -5.9685      1.00000
    181      -4.8994      1.00000
    182      -4.8359      1.00000
    183      -4.8310      1.00000
    184      -4.7421      1.00000
    185      -4.7421      1.00000
    186      -4.7197      1.00000
    187      -4.7188      1.00000
    188      -4.7173      1.00000
    189      -4.7164      1.00000
    190      -4.7163      1.00000
    191      -4.7159      1.00000
    192      -4.7158      1.00000
    193      -4.7157      1.00000
    194      -4.7019      1.00000
    195      -4.7018      1.00000
    196      -4.6961      1.00000
    197      -4.6960      1.00000
    198      -4.6501      1.00000
    199      -4.6494      1.00000
    200      -4.6276      1.00000
    201      -4.6243      1.00000
    202      -4.6242      1.00000
    203      -4.6241      1.00000
    204      -4.5785      1.00000
    205      -4.5778      1.00000
    206      -4.5777      1.00000
    207      -4.5770      1.00000
    208      -4.5724      1.00000
    209      -4.5723      1.00000
    210      -4.5712      1.00000
    211      -4.5711      1.00000
    212      -4.5565      1.00000
    213      -4.5477      1.00000
    214      -4.5476      1.00000
    215      -4.4979      1.00000
    216      -4.4973      1.00000
    217      -4.4350      1.00000
    218      -4.4348      1.00000
    219      -4.4344      1.00000
    220      -4.4325      1.00000
    221      -4.4289      1.00000
    222      -4.4288      1.00000
    223      -4.4133      1.00000
    224      -4.4129      1.00000
    225      -4.4126      1.00000
    226      -4.4125      1.00000
    227      -4.3221      1.00000
    228      -4.3221      1.00000
    229      -4.3218      1.00000
    230      -4.3213      1.00000
    231      -4.3211      1.00000
    232      -4.3210      1.00000
    233      -4.3193      1.00000
    234      -4.3189      1.00000
    235      -4.3178      1.00000
    236      -4.3177      1.00000
    237      -4.3149      1.00000
    238      -4.3149      1.00000
    239      -4.3144      1.00000
    240      -4.3144      1.00000
    241      -4.3068      1.00000
    242      -4.3067      1.00000
    243      -4.2825      1.00000
    244      -4.2824      1.00000
    245      -4.2519      1.00000
    246      -4.2505      1.00000
    247      -4.2415      1.00000
    248      -4.2414      1.00000
    249      -4.1551      1.00000
    250      -4.1551      1.00000
    251      -4.1216      1.00000
    252      -4.1037      1.00000
    253      -4.0831      1.00000
    254      -4.0804      1.00000
    255      -4.0803      1.00000
    256      -4.0727      1.00000
    257      -4.0726      1.00000
    258      -4.0716      1.00000
    259      -4.0715      1.00000
    260      -4.0626      1.00000
    261      -4.0624      1.00000
    262      -4.0619      1.00000
    263      -4.0609      1.00000
    264      -4.0480      1.00000
    265      -4.0467      1.00000
    266      -4.0333      1.00000
    267      -4.0282      1.00000
    268      -3.9991      1.00000
    269      -3.9990      1.00000
    270      -3.9975      1.00000
    271      -3.9969      1.00000
    272      -3.9968      1.00000
    273      -3.9961      1.00000
    274      -3.9959      1.00000
    275      -3.9956      1.00000
    276      -3.9394      1.00000
    277      -3.9349      1.00000
    278      -3.9132      1.00000
    279      -3.9131      1.00000
    280      -3.9121      1.00000
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    282      -3.9076      1.00000
    283      -3.9061      1.00000
    284      -3.8938      1.00000
    285      -3.8937      1.00000
    286      -3.8421      1.00000
    287      -3.7079      1.00000
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    289      -3.2380      1.00000
    290      -3.2377      1.00000
    291      -3.2365      1.00000
    292      -3.2363      1.00000
    293      -3.1844      1.00000
    294      -3.1843      1.00000
    295      -3.1842      1.00000
    296      -3.1836      1.00000
    297      -3.0976      1.00000
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    299      -3.0961      1.00000
    300      -3.0960      1.00000
    301      -3.0139      1.00000
    302      -3.0127      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.693  -0.065  -0.100  -0.048  -0.150 -11.084  -0.063  -0.097
 -0.065 -10.967   0.035  -0.123  -0.025  -0.063 -11.349   0.034
 -0.100   0.035 -10.511   0.040   0.140  -0.097   0.034 -10.907
 -0.048  -0.123   0.040 -10.717   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.659  -0.145  -0.024   0.135
-11.084  -0.063  -0.097  -0.047  -0.145 -11.436  -0.061  -0.093
 -0.063 -11.349   0.034  -0.119  -0.024  -0.061 -11.692   0.033
 -0.097   0.034 -10.907   0.039   0.135  -0.093   0.033 -11.265
 -0.047  -0.119   0.039 -11.107   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.051  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.007   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.030   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.029   0.222   0.105   0.095  -8.201   0.028   0.215
  0.029  -7.554  -0.031   0.004   0.024   0.028  -8.055  -0.030
  0.222  -0.031  -7.891  -0.008  -0.235   0.215  -0.030  -8.382
  0.105   0.004  -0.008  -7.599  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.125  -7.714   0.092   0.024  -0.227
 -8.201   0.028   0.215   0.102   0.092  -8.655   0.027   0.207
  0.028  -8.055  -0.030   0.004   0.024   0.027  -8.513  -0.029
  0.215  -0.030  -8.382  -0.007  -0.227   0.207  -0.029  -8.831
  0.102   0.004  -0.007  -8.098  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.210   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.961  -0.289   2.056  -1.577   1.819  -9.307   0.347  -1.311   1.888  -1.205  -0.689   0.114  -0.708  -0.182  -0.976   0.108
 -0.289  10.836   0.345   0.035  -1.920   0.345  -8.530  -0.401   0.038   1.999   0.188  -0.036   0.788  -0.289  -0.032  -0.116
  2.056   0.345   9.193  -2.109  -2.457  -1.308  -0.402  -8.244   1.798   1.627   0.095  -0.065   0.004  -1.298  -0.124   0.011
 -1.577   0.035  -2.109  10.098   0.551   1.889   0.036   1.795  -8.001  -0.835  -0.494   0.046   0.034   0.516   0.744  -0.006
  1.819  -1.920  -2.457   0.551   9.921  -1.206   1.996   1.632  -0.832  -8.387   0.707  -0.077  -1.038   0.223   0.261   0.164
 -9.307   0.345  -1.308   1.889  -1.206   8.920  -0.412   0.644  -2.201   0.690   0.737  -0.141   0.723   0.166   1.078  -0.107
  0.347  -8.530  -0.402   0.036   1.996  -0.412   7.544   0.468  -0.114  -2.093  -0.195   0.043  -0.823   0.310   0.045   0.130
 -1.311  -0.401  -8.244   1.795   1.632   0.644   0.468   8.482  -1.571  -0.880  -0.109   0.063   0.025   1.420   0.032  -0.013
  1.888   0.038   1.798  -8.001  -0.832  -2.201  -0.114  -1.571   7.198   1.125   0.537  -0.073  -0.021  -0.547  -0.805   0.003
 -1.205   1.999   1.627  -0.835  -8.387   0.690  -2.093  -0.880   1.125   8.092  -0.807   0.113   1.103  -0.195  -0.351  -0.183
 -0.689   0.188   0.095  -0.494   0.707   0.737  -0.195  -0.109   0.537  -0.807   3.298  -0.616   0.080   0.037  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.063  -0.073   0.113  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.708   0.788   0.004   0.034  -1.038   0.723  -0.823   0.025  -0.021   1.103   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.289  -1.298   0.516   0.223   0.166   0.310   1.420  -0.547  -0.195   0.037  -0.003  -0.023   0.511   0.065   0.004
 -0.976  -0.032  -0.124   0.744   0.261   1.078   0.045   0.032  -0.805  -0.351  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.006   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.243   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.070   0.017  -0.003  -0.012  -0.010  -0.077   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.684  -0.022   2.710  -0.246   2.499  -5.097   0.045  -2.088   0.283  -1.987   0.012  -0.037  -0.319  -0.183  -0.193   0.035
 -0.022   9.223   0.068   0.176  -0.878   0.042  -6.247  -0.076  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.710   0.068   5.229  -1.983  -3.034  -2.094  -0.083  -3.208   1.636   2.330  -0.077  -0.024   0.024  -0.338  -0.217   0.006
 -0.246   0.176  -1.983   8.204  -0.114   0.287  -0.127   1.629  -5.445  -0.003  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.499  -0.878  -3.034  -0.114   6.942  -1.993   0.751   2.334   0.004  -4.498   0.053   0.067  -0.342   0.181  -0.038   0.023
 -5.097   0.042  -2.094   0.287  -1.993   3.247  -0.048   1.643  -0.244   1.574  -0.024   0.029   0.228   0.138   0.117  -0.025
  0.045  -6.247  -0.083  -0.127   0.751  -0.048   4.127   0.068   0.089  -0.611   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.088  -0.076  -3.208   1.629   2.334   1.643   0.068   1.772  -1.308  -1.832   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.283  -0.125   1.636  -5.445   0.004  -0.244   0.089  -1.308   3.524   0.016   0.045   0.029  -0.013  -0.199  -0.140   0.005
 -1.987   0.756   2.330  -0.003  -4.498   1.574  -0.611  -1.832   0.016   2.776  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.012  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.045  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.319   0.277   0.024   0.014  -0.342   0.228  -0.196  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.276   0.181   0.138   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.793   6.018   7.315
    2        0.504   0.795   6.019   7.317
    3        0.503   0.792   6.018   7.313
    4        0.503   0.794   6.018   7.316
    5        0.503   0.793   6.018   7.314
    6        0.503   0.794   6.018   7.314
    7        0.503   0.794   6.018   7.316
    8        0.503   0.794   6.019   7.316
    9        0.503   0.793   6.018   7.314
   10        0.503   0.794   6.019   7.316
   11        0.503   0.794   6.018   7.316
   12        0.503   0.793   6.018   7.314
   13        0.503   0.794   6.018   7.316
   14        0.503   0.793   6.018   7.314
   15        0.503   0.794   6.018   7.315
   16        0.503   0.793   6.018   7.314
   17        0.504   0.795   6.019   7.317
   18        0.503   0.793   6.018   7.313
   19        0.503   0.794   6.018   7.315
   20        0.504   0.795   6.019   7.317
   21        0.503   0.793   6.018   7.313
   22        0.503   0.794   6.018   7.316
   23        0.503   0.793   6.018   7.314
   24        0.503   0.794   6.018   7.314
   25        0.503   0.794   6.018   7.316
   26        0.503   0.794   6.019   7.316
   27        0.503   0.793   6.018   7.315
   28        0.503   0.794   6.019   7.316
   29        0.503   0.794   6.019   7.316
   30        0.503   0.793   6.018   7.314
   31        0.503   0.794   6.018   7.316
   32        0.503   0.793   6.018   7.314
   33        0.503   0.794   6.018   7.315
   34        0.503   0.793   6.018   7.314
   35        0.504   0.795   6.019   7.317
   36        0.503   0.793   6.018   7.313
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.563   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.142
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.142
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.142
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.142
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.541   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.541   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.563   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.142
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.142
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.142
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.142
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.541   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.053 576.872 216.6571065.583



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.216   3.305
    3        0.021   0.069   3.217   3.307
    4        0.021   0.069   3.216   3.305
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.306
    7        0.021   0.069   3.216   3.306
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.216   3.305
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.216   3.305
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.217   3.306
   16        0.021   0.069   3.216   3.306
   17        0.021   0.069   3.216   3.305
   18        0.021   0.069   3.217   3.306
   19        0.021   0.069   3.216   3.306
   20        0.021   0.069   3.216   3.305
   21        0.021   0.069   3.217   3.307
   22        0.021   0.069   3.216   3.305
   23        0.021   0.069   3.217   3.306
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.216   3.305
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.216   3.305
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.216   3.305
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.217   3.306
   34        0.021   0.069   3.216   3.306
   35        0.021   0.069   3.216   3.305
   36        0.021   0.069   3.217   3.307
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.142
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.142
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.053
   74        0.009   0.045   0.000   0.053
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.142
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.142
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.008   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.142
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.142
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.053
  146        0.009   0.045   0.000   0.053
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.142
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.142
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.008   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.294  18.842 115.785 136.920

    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0268: real time      1.0273
    STRESS:  cpu time      7.3331: real time      7.3384
    FORCOR:  cpu time      1.1219: real time      1.1225
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.61289  3255.61289  3255.61289
  Ewald  -23389.78159-17310.36011-19273.64206    -0.09181     0.02367  1357.76784
  Hartree  8098.46354 10882.10776 10211.73528    -0.06463    -0.00942   654.21834
  E(xc)   -6626.83128 -6634.30504 -6631.51037     0.00009     0.00072     2.81905
  Local   -3718.62095-12458.30352 -9869.77661     0.15836    -0.01223 -2051.79641
  n-local -2854.16705 -2778.20755 -2807.63663    -0.00033    -0.00080     0.45472
  augment  2454.80430  2406.54264  2426.36785    -0.00052    -0.00272    -4.34653
  Kinetic 22780.94089 22637.21697 22688.00294     0.00238    -0.00493    41.04438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42075     0.30404    -0.84671     0.00354    -0.00570     0.16140
  in kB       0.25095     0.18134    -0.50501     0.00211    -0.00340     0.09627
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.25
      direct lattice vectors                 reciprocal lattice vectors
    11.351909007 -0.000006996  0.454400787     0.088218979  0.000000094 -0.003199426
    -0.000015475 16.162486249  0.000047950     0.000000046  0.061871669 -0.000000186
     0.531754180  0.000043663 14.662257931    -0.002734011 -0.000000205  0.068301474

  length of vectors
    11.360999876 16.162486249 14.671897292     0.088276976  0.061871669  0.068356171


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.329E+02 0.192E+02 0.178E+02   0.310E+02 -.187E+02 -.173E+02   0.208E+01 -.542E+00 -.501E+00   0.514E-02 0.250E-02 0.204E-02
   -.334E+02 -.165E+02 0.179E+02   0.314E+02 0.161E+02 -.175E+02   0.204E+01 0.491E+00 -.424E+00   -.292E-02 -.165E-02 0.319E-03
   -.330E+02 0.191E+02 0.178E+02   0.310E+02 -.185E+02 -.173E+02   0.209E+01 -.542E+00 -.503E+00   -.584E-03 0.230E-02 0.107E-02
   -.335E+02 -.163E+02 0.180E+02   0.316E+02 0.159E+02 -.176E+02   0.204E+01 0.494E+00 -.428E+00   0.549E-04 -.482E-02 0.394E-03
   -.329E+02 0.191E+02 0.176E+02   0.309E+02 -.186E+02 -.172E+02   0.208E+01 -.541E+00 -.495E+00   -.118E-02 0.466E-02 -.605E-02
   -.335E+02 -.164E+02 0.179E+02   0.316E+02 0.159E+02 -.175E+02   0.204E+01 0.496E+00 -.429E+00   0.419E-03 -.764E-02 0.656E-02
   -.330E+02 0.163E+02 0.181E+02   0.310E+02 -.158E+02 -.177E+02   0.207E+01 -.532E+00 -.470E+00   -.159E-01 0.406E-02 0.144E-02
   -.328E+02 -.164E+02 0.180E+02   0.309E+02 0.159E+02 -.176E+02   0.206E+01 0.529E+00 -.464E+00   -.124E-01 -.343E-02 0.582E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.178E+02   0.206E+01 -.529E+00 -.475E+00   -.161E-01 -.386E-02 0.128E-01
   -.329E+02 -.165E+02 0.181E+02   0.310E+02 0.160E+02 -.177E+02   0.207E+01 0.533E+00 -.471E+00   -.143E-01 -.384E-02 0.265E-02
   -.329E+02 0.163E+02 0.180E+02   0.309E+02 -.158E+02 -.176E+02   0.206E+01 -.531E+00 -.465E+00   -.132E-01 0.428E-02 0.487E-02
   -.328E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.528E+00 -.475E+00   -.161E-01 0.390E-02 0.125E-01
   -.335E+02 0.164E+02 0.180E+02   0.315E+02 -.160E+02 -.176E+02   0.204E+01 -.494E+00 -.428E+00   -.175E-03 0.454E-02 0.656E-03
   -.329E+02 -.190E+02 0.177E+02   0.309E+02 0.185E+02 -.172E+02   0.208E+01 0.540E+00 -.495E+00   -.123E-02 -.364E-02 -.590E-02
   -.335E+02 0.165E+02 0.179E+02   0.316E+02 -.160E+02 -.175E+02   0.204E+01 -.496E+00 -.429E+00   -.164E-03 0.646E-02 0.504E-02
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.208E+01 0.542E+00 -.502E+00   0.572E-02 -.262E-02 0.338E-02
   -.333E+02 0.166E+02 0.179E+02   0.314E+02 -.162E+02 -.175E+02   0.204E+01 -.489E+00 -.423E+00   -.337E-02 -.644E-03 -.586E-03
   -.330E+02 -.191E+02 0.177E+02   0.311E+02 0.186E+02 -.173E+02   0.209E+01 0.541E+00 -.504E+00   -.200E-02 -.122E-02 0.132E-02
   -.329E+02 0.191E+02 0.178E+02   0.309E+02 -.187E+02 -.173E+02   0.208E+01 -.541E+00 -.502E+00   0.505E-02 0.175E-02 0.195E-02
   -.334E+02 -.165E+02 0.179E+02   0.314E+02 0.161E+02 -.175E+02   0.204E+01 0.491E+00 -.423E+00   -.337E-02 -.205E-02 -.809E-03
   -.330E+02 0.190E+02 0.178E+02   0.310E+02 -.185E+02 -.173E+02   0.209E+01 -.542E+00 -.503E+00   -.100E-02 0.199E-02 0.117E-02
   -.335E+02 -.163E+02 0.180E+02   0.316E+02 0.159E+02 -.176E+02   0.204E+01 0.494E+00 -.428E+00   -.736E-03 -.517E-02 0.413E-03
   -.329E+02 0.191E+02 0.176E+02   0.309E+02 -.186E+02 -.172E+02   0.208E+01 -.540E+00 -.495E+00   -.130E-02 0.397E-02 -.584E-02
   -.335E+02 -.164E+02 0.179E+02   0.316E+02 0.159E+02 -.175E+02   0.204E+01 0.496E+00 -.429E+00   -.258E-03 -.778E-02 0.528E-02
   -.330E+02 0.163E+02 0.181E+02   0.310E+02 -.158E+02 -.177E+02   0.207E+01 -.532E+00 -.470E+00   -.159E-01 0.335E-02 0.106E-02
   -.328E+02 -.164E+02 0.180E+02   0.309E+02 0.159E+02 -.175E+02   0.206E+01 0.529E+00 -.464E+00   -.134E-01 -.259E-02 0.590E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.178E+02   0.206E+01 -.529E+00 -.475E+00   -.159E-01 -.386E-02 0.129E-01
   -.329E+02 -.165E+02 0.181E+02   0.310E+02 0.159E+02 -.177E+02   0.207E+01 0.532E+00 -.471E+00   -.142E-01 -.335E-02 0.336E-02
   -.329E+02 0.162E+02 0.180E+02   0.310E+02 -.157E+02 -.176E+02   0.206E+01 -.531E+00 -.465E+00   -.121E-01 0.442E-02 0.559E-02
   -.328E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.528E+00 -.475E+00   -.172E-01 0.370E-02 0.121E-01
   -.335E+02 0.164E+02 0.180E+02   0.316E+02 -.159E+02 -.176E+02   0.204E+01 -.494E+00 -.429E+00   0.389E-04 0.444E-02 0.106E-02
   -.329E+02 -.190E+02 0.177E+02   0.309E+02 0.185E+02 -.172E+02   0.208E+01 0.541E+00 -.495E+00   -.123E-02 -.378E-02 -.578E-02
   -.335E+02 0.165E+02 0.179E+02   0.316E+02 -.160E+02 -.175E+02   0.204E+01 -.497E+00 -.430E+00   0.103E-02 0.725E-02 0.579E-02
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.208E+01 0.542E+00 -.502E+00   0.545E-02 -.225E-02 0.236E-02
   -.333E+02 0.166E+02 0.179E+02   0.314E+02 -.162E+02 -.175E+02   0.204E+01 -.488E+00 -.423E+00   -.381E-02 -.776E-03 -.476E-03
   -.330E+02 -.191E+02 0.177E+02   0.311E+02 0.186E+02 -.172E+02   0.209E+01 0.540E+00 -.504E+00   -.256E-02 -.560E-03 0.190E-02
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   0.766E+01 0.190E+02 -.299E+01   -.720E+01 -.183E+02 0.379E+01   -.447E+00 -.750E+00 -.790E+00   -.107E-02 0.983E-03 -.119E-02
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 -----------------------------------------------------------------------------------------------
   -.113E+03 -.134E-01 0.107E+03   0.311E-12 0.551E-12 0.542E-13   0.114E+03 0.119E-01 -.112E+03   -.510E+00 -.303E-02 0.312E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59007      3.62903      2.21372        -0.004482     -0.005137      0.005112
      4.51173      1.76155      4.77744        -0.004224     -0.000256      0.003269
      1.76715      3.62791      7.10070        -0.012326      0.001631      0.007807
      4.68846      1.76161      9.66472        -0.005822      0.001875      0.000540
      1.94459      3.62885     11.98799        -0.008080      0.004166      0.010226
      4.86600      1.76292     14.55249        -0.003000     -0.006277      0.002262
      1.58541      9.01186      2.21550         0.001486      0.009793      0.004482
      4.51122      7.15033      4.77424         0.007898     -0.002269      0.000593
      1.76246      9.01148      7.10370         0.000598      0.006709     -0.002651
      4.68926      7.15061      9.66033        -0.000126     -0.006838      0.004400
      1.93926      9.01207     11.99166         0.006112      0.002485      0.002043
      4.86627      7.15093     14.54844         0.001164     -0.007690     -0.001716
      1.58463     14.40110      2.22018        -0.005647     -0.003780      0.000766
      4.51673     12.53366      4.77065        -0.007722     -0.005605      0.009132
      1.76223     14.39976      7.10794        -0.004837      0.005797      0.002849
      4.69403     12.53346      9.65862        -0.004156      0.003901      0.005814
      1.93957     14.40115     11.99511        -0.002845      0.000931      0.002737
      4.87103     12.53451     14.54541        -0.010492     -0.000305      0.009191
      7.26603      3.62901      2.44092        -0.005142     -0.004619      0.005556
     10.18766      1.76157      5.00462        -0.002996     -0.001143      0.003653
      7.44311      3.62790      7.32796        -0.011472      0.001982      0.007026
     10.36443      1.76163      9.89193        -0.006550      0.000763      0.001340
      7.62053      3.62887     12.21515        -0.007849      0.003372      0.011125
     10.54193      1.76293     14.77968        -0.002661     -0.006683      0.002419
      7.26140      9.01185      2.44269         0.000831      0.008746      0.005301
     10.18723      7.15036      5.00134         0.007053     -0.003795      0.002670
      7.43845      9.01151      7.33085        -0.000253      0.006225     -0.001438
     10.36525      7.15062      9.88754        -0.001467     -0.008149      0.005630
      7.61523      9.01207     12.21886         0.005507      0.003629      0.001984
     10.54223      7.15092     14.77561         0.000232     -0.007118     -0.000933
      7.26059     14.40104      2.44742        -0.006210     -0.002924      0.000733
     10.19273     12.53364      4.99788        -0.008645     -0.004333      0.009218
      7.43816     14.39978      7.33515        -0.003721      0.004964      0.002641
     10.36998     12.53343      9.88578        -0.004365      0.005517      0.005679
      7.61551     14.40116     12.22237        -0.002325      0.001253      0.002560
     10.54699     12.53451     14.77263        -0.010537     -0.000866      0.009535
      1.49376      3.73575      3.99354         0.000659     -0.000699     -0.009945
      1.58466      1.89156      1.83836         0.002694      0.003387     -0.001911
      4.24202      1.64825      1.66846         0.002458      0.000151     -0.006353
      4.51509      3.49864      4.40318         0.001252      0.011172     -0.009203
     11.33996      0.49709      4.61645         0.000393      0.005752     -0.003964
      2.74757      4.89048      1.82775        -0.008303     -0.006605     -0.000859
      0.12876      4.22757      1.37730         0.006360     -0.005568      0.010445
      3.04679      1.17885      3.93487         0.002590     -0.003870      0.007272
      1.66876      3.73327      8.88105         0.003825     -0.000605     -0.024006
      1.76262      1.89054      6.72345         0.005620      0.011421      0.000080
      4.42004      1.64672      6.55527         0.001623      0.001663      0.005368
      4.69009      3.49918      9.29212         0.004268      0.007456     -0.006996
     11.51620      0.49689      9.50217        -0.001241      0.004544      0.000113
      2.92435      4.89044      6.71609        -0.012435     -0.017055     -0.000382
      0.30495      4.22677      6.26465         0.017387     -0.009242      0.010964
      3.22281      1.17979      8.82211         0.009299     -0.000988      0.005440
      1.84774      3.73557     13.76811         0.002041     -0.002660     -0.015393
      1.94053      1.89171     11.61193         0.000730      0.001061     -0.005141
      4.59785      1.64675     11.44275         0.003845      0.000803     -0.001101
      4.86894      3.50053     14.17848         0.004912     -0.000721     -0.003786
     11.69440      0.49772     14.39105        -0.009684      0.016502      0.001031
      3.10179      4.89073     11.60219        -0.008275     -0.008802     -0.001728
      0.48267      4.22713     11.15197         0.008732     -0.005846      0.010739
      3.40059      1.18046     13.70949         0.014063      0.000253      0.013527
      1.49004      9.11282      3.99499         0.007315     -0.003654      0.000663
      1.58388      7.27462      1.84209        -0.003251     -0.003737     -0.009201
      4.23928      7.04934      1.66569         0.007371      0.003841     -0.000914
      4.51027      8.88766      4.39961        -0.003086     -0.003009     -0.009372
     11.34492      5.88878      4.61485        -0.010946      0.010425      0.000834
      2.74178     10.27456      1.82890        -0.009836     -0.010150      0.001188
      0.12453      9.61054      1.37751         0.001689      0.000170      0.014369
      3.05192      6.55153      3.93436        -0.004538     -0.002729      0.009807
      1.66717      9.11310      8.88318         0.008859     -0.005002     -0.001356
      1.75951      7.27356      6.73055        -0.002327      0.010347     -0.007269
      4.41520      7.04962      6.55350         0.009380      0.004854      0.004535
      4.68770      8.88780      9.28667        -0.003366      0.004037     -0.009384
     11.52164      5.88817      9.50105        -0.007200      0.007428     -0.000286
      2.92009     10.27336      6.71690        -0.014544     -0.016924      0.003781
      0.30268      9.61042      6.26397         0.005217     -0.000534      0.009359
      3.22846      6.55166      8.82246         0.000801     -0.000418      0.012602
      1.84311      9.11274     13.77101         0.009270     -0.004634      0.002308
      1.93818      7.27469     11.61734        -0.003418      0.003717     -0.009555
      4.59381      7.04964     11.43974         0.008048      0.003943      0.002183
      4.86330      8.88882     14.17519        -0.002539     -0.009715     -0.007857
     11.70010      5.88928     14.38888        -0.014616      0.017250      0.003921
      3.09675     10.27387     11.60517        -0.011347     -0.011056      0.001418
      0.47975      9.61051     11.15178        -0.003527      0.002153      0.011408
      3.40658      6.55154     13.70881         0.005530      0.000565      0.008850
      1.49389     14.51566      3.99819         0.002270      0.000935      0.000653
      1.58635     12.66358      1.84743         0.005665     -0.008259     -0.006255
      4.24110     12.42906      1.66348         0.003277      0.000845     -0.021788
      4.51252     14.27072      4.39469         0.002018      0.001548     -0.005049
     11.34990     11.27178      4.61208        -0.007465      0.006031     -0.001233
      2.73670     15.66561      1.83066        -0.000503     -0.000155      0.000761
      0.11919     14.98324      1.37754         0.007949      0.000747      0.005855
      3.05486     11.93537      3.93456         0.008492      0.005740      0.009194
      1.66986     14.51446      8.88613         0.003512     -0.000283     -0.006278
      1.76506     12.66218      6.73416         0.004386     -0.000358     -0.004714
      4.41983     12.42696      6.55071         0.002241      0.002760     -0.014377
      4.68856     14.27099      9.28340         0.001745     -0.005486     -0.002590
     11.52757     11.27190      9.49977        -0.010352      0.008634     -0.000741
      2.91478     15.66473      6.71931        -0.007501     -0.012757      0.000925
      0.29690     14.98248      6.26495         0.013449     -0.000266      0.012103
      3.23271     11.93482      8.82216         0.007575      0.005894      0.010345
      1.84785     14.51589     13.77290         0.000918     -0.000895      0.006551
      1.94307     12.66406     11.62071         0.000568     -0.010937     -0.008835
      4.59769     12.42670     11.43855         0.001859      0.001430     -0.012444
      4.86651     14.27188     14.16848         0.004997     -0.010117     -0.000368
     11.70405     11.27199     14.38785        -0.011019      0.014910     -0.000720
      3.09211     15.66539     11.60697         0.000320     -0.005138     -0.003916
      0.47482     14.98437     11.15255         0.002043      0.003589      0.005389
      3.40891     11.93586     13.70950         0.013516      0.007829      0.008794
      7.16974      3.73574      4.22077        -0.000088     -0.000480     -0.009768
      7.26059      1.89157      2.06560         0.002419      0.002833     -0.002243
      9.91794      1.64822      1.89564         0.002062      0.000018     -0.006345
     10.19106      3.49865      4.63034         0.000473      0.010796     -0.009668
      5.66399      0.49710      4.38927         0.001052      0.004910     -0.004163
      8.42352      4.89043      2.05498        -0.007940     -0.005426     -0.000767
      5.80472      4.22757      1.60450         0.006541     -0.005586      0.009811
      8.72274      1.17885      4.16208         0.002162     -0.004039      0.006886
      7.34470      3.73328      9.10825         0.004438     -0.000832     -0.022858
      7.43856      1.89057      6.95068         0.005447      0.010726     -0.000073
     10.09601      1.64675      6.78245         0.000388      0.001190      0.005715
     10.36605      3.49915      9.51934         0.004129      0.008668     -0.007335
      5.84027      0.49687      9.27493        -0.001832      0.004380      0.000344
      8.60032      4.89041      6.94328        -0.012378     -0.016674     -0.000310
      5.98096      4.22677      6.49191         0.016286     -0.008921      0.010149
      8.89878      1.17980      9.04930         0.009486     -0.000778      0.005882
      7.52370      3.73557     13.99529         0.001935     -0.002729     -0.015619
      7.61645      1.89173     11.83906         0.001616      0.000572     -0.004722
     10.27381      1.64678     11.66998         0.003180      0.000533     -0.001210
     10.54489      3.50055     14.40568         0.004633     -0.000972     -0.003804
      6.01850      0.49776     14.16392        -0.009355      0.015061      0.001188
      8.77771      4.89072     11.82939        -0.007977     -0.007162     -0.001738
      6.15861      4.22714     11.37919         0.008281     -0.005596      0.009933
      9.07648      1.18053     13.93671         0.014001      0.000208      0.013829
      7.16599      9.11283      4.22218         0.007570     -0.003728      0.000205
      7.25983      7.27461      2.06927        -0.003608     -0.003406     -0.009326
      9.91522      7.04934      1.89290         0.007365      0.003789     -0.001803
     10.18625      8.88764      4.62681        -0.003352     -0.001723     -0.009810
      5.66898      5.88881      4.38768        -0.011018      0.008543      0.001780
      8.41775     10.27454      2.05615        -0.009495     -0.010573      0.000325
      5.80051      9.61056      1.60474         0.001461      0.000439      0.013462
      8.72785      6.55156      4.16155        -0.003943     -0.002639      0.010368
      7.34314      9.11308      9.11037         0.007965     -0.004435     -0.001479
      7.43545      7.27360      6.95774        -0.001398      0.009106     -0.007209
     10.09119      7.04963      6.78069         0.008717      0.004633      0.003135
     10.36368      8.88777      9.51392        -0.004210      0.004282     -0.009894
      5.84567      5.88816      9.27383        -0.007261      0.007782     -0.000122
      8.59604     10.27337      6.94410        -0.013971     -0.017300      0.003165
      5.97865      9.61043      6.49116         0.005191     -0.000423      0.008527
      8.90442      6.55166      9.04966         0.001369     -0.000336      0.011460
      7.51907      9.11275     13.99821         0.008973     -0.004497      0.002594
      7.61412      7.27475     11.84459        -0.003652      0.002701     -0.009956
     10.26976      7.04963     11.66705         0.008208      0.004132      0.000474
     10.53928      8.88883     14.40236        -0.003517     -0.010773     -0.008157
      6.02417      5.88928     14.16167        -0.015131      0.017670      0.004041
      8.77267     10.27392     11.83238        -0.011139     -0.011939      0.000737
      6.15568      9.61048     11.37899        -0.003298      0.002146      0.010693
      9.08247      6.55150     13.93605         0.006309      0.000800      0.010007
      7.16983     14.51562      4.22544         0.002126      0.001077      0.000290
      7.26229     12.66352      2.07472         0.004820     -0.008173     -0.006793
      9.91703     12.42908      1.89074         0.003273      0.000852     -0.023184
     10.18849     14.27072      4.62190         0.001881      0.001330     -0.005090
      5.67392     11.27175      4.38485        -0.008248      0.008586     -0.001605
      8.41261     15.66559      2.05786        -0.000756     -0.000636      0.000752
      5.79508     14.98320      1.60477         0.008923      0.000427      0.007063
      8.73087     11.93533      4.16181         0.008054      0.005445      0.007470
      7.34581     14.51448      9.11333         0.003778     -0.000665     -0.006293
      7.44105     12.66215      6.96134         0.003220      0.001046     -0.004933
     10.09577     12.42698      6.77794         0.002842      0.002715     -0.014787
     10.36451     14.27102      9.51052         0.002094     -0.006816     -0.002062
      5.85163     11.27194      9.27259        -0.010277      0.008563     -0.000668
      8.59074     15.66475      6.94650        -0.007961     -0.012959      0.000951
      5.97283     14.98246      6.49221         0.012612      0.000123      0.009993
      8.90864     11.93483      9.04934         0.007925      0.005832      0.010985
      7.52383     14.51589     14.00015         0.000480     -0.000617      0.007057
      7.61904     12.66408     11.84798         0.000328     -0.011098     -0.009258
     10.27369     12.42674     11.66574         0.001201      0.001042     -0.012495
     10.54244     14.27188     14.39569         0.005057     -0.010247     -0.000272
      6.02807     11.27201     14.16062        -0.010540      0.013740     -0.000526
      8.76809     15.66538     11.83420         0.000284     -0.004246     -0.003428
      6.15081     14.98440     11.37975         0.001685      0.003546      0.005696
      9.08486     11.93582     13.93670         0.014314      0.008089      0.009301
     11.49165      4.35862      5.12132         0.000895     -0.006873      0.007817
      2.88280      1.03284      2.33892         0.002619      0.005741     -0.006110
     11.66790      4.35846     10.00886        -0.001585     -0.013273      0.002458
      3.06049      1.03237      7.22599        -0.002251      0.003690     -0.003004
     11.84650      4.35945     14.89654        -0.003606     -0.009259     -0.008749
      3.23816      1.03294     12.11352         0.000321      0.008655      0.000608
     11.48968      9.74172      5.12109        -0.000503      0.001852      0.000054
      2.88694      6.42036      2.33728         0.002391      0.002013     -0.007392
     11.66674      9.74194     10.00914         0.002250      0.000468     -0.006799
      3.06324      6.42036      7.22547        -0.002723     -0.002581     -0.008535
     11.84299      9.74204     14.89723        -0.002002      0.003558     -0.009022
      3.24165      6.42063     12.11149        -0.001382     -0.000651      0.001186
     11.48611     15.12967      5.12336         0.000498     -0.011028      0.001641
      2.88822     11.80418      2.33701        -0.003244      0.012471      0.000962
     11.66256     15.12991     10.01092         0.001548     -0.007922     -0.003902
      3.06667     11.80311      7.22471        -0.004062      0.009090     -0.007054
     11.84019     15.13026     14.89811        -0.000153     -0.005180     -0.004672
      3.24357     11.80396     12.11177         0.000036      0.007418      0.006850
      5.81572      4.35860      4.89418         0.000805     -0.005361      0.006302
      8.55870      1.03282      2.56613         0.003488      0.006096     -0.005951
      5.99195      4.35846      9.78166        -0.002559     -0.013119      0.002858
      8.73642      1.03238      7.45320        -0.000658      0.003864     -0.003799
      6.17056      4.35946     14.66931        -0.003784     -0.009677     -0.008078
      8.91409      1.03296     12.34077        -0.000741      0.008450     -0.000056
      5.81372      9.74175      4.89385        -0.000881     -0.000184      0.001358
      8.56287      6.42036      2.56447         0.002815      0.001116     -0.007735
      5.99078      9.74199      9.78193         0.002495     -0.001164     -0.006768
      8.73921      6.42034      7.45261        -0.002508     -0.001367     -0.007263
      6.16705      9.74206     14.67004        -0.002784      0.003196     -0.009183
      8.91758      6.42066     12.33873        -0.001160     -0.002122      0.000398
      5.81013     15.12969      4.89616         0.000940     -0.011574      0.003309
      8.56416     11.80413      2.56420        -0.001974      0.013635      0.004043
      5.98661     15.12989      9.78374         0.001930     -0.006635     -0.004038
      8.74262     11.80311      7.45190        -0.003552      0.009708     -0.006554
      6.16424     15.13024     14.67097         0.000039     -0.004108     -0.006016
      8.91956     11.80398     12.33895         0.000193      0.008292      0.007281
 -----------------------------------------------------------------------------------
    total drift:                               -0.100725     -0.004509     -4.292376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15783548 eV

  energy  without entropy=    -2068.15783548  energy(sigma->0) =    -2068.15783548

 d Force = 0.4130721E-03[ 0.431E-04, 0.783E-03]  d Energy = 0.7005426E-03-0.287E-03
 d Force =-0.4846478E+01[-0.485E+01,-0.484E+01]  d Ewald  =-0.3073595E+01-0.177E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8691: real time      2.8708


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000701  1 .order   -0.000638   -0.001069   -0.000206
  (g-gl).g = 0.302E-02      g.g   = 0.302E-02  gl.gl    = 0.320E-02
 g(Force)  = 0.158E-02   g(Stress)= 0.144E-02 ortho     =-0.328E-03
 gamma     =   0.94302
 trial     =   0.39518
 opt step  =   0.48933  (harmonic =   0.48933) maximal distance =0.00102867
 next E    = -2068.157797   (d E  =  -0.00066)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.1061
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23601.77 KBytes
  max/ min on nodes  :       5900.80       5900.00

    ORTHCH:  cpu time      1.0559: real time      1.0568
     LOOP+:  cpu time     75.1721: real time     75.3381


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1092: real time      1.1104
    SETDIJ:  cpu time      1.7492: real time      1.7498
     EDDAV:  cpu time     15.0649: real time     15.0745
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.3827: real time      0.3832
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     18.3088: real time     18.3206

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.2169860E-03  (-0.1597168E-02)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.4115987 magnetization     100.9592136

 Broyden mixing:
  rms(total) = 0.74627E-02    rms(broyden)= 0.73826E-02
  rms(prec ) = 0.75534E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.70335337
  Ewald energy   TEWEN  =    -59972.15093291
  -Hartree energ DENC   =    -29193.65593285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.43705031
  PAW double counting   =    190268.58273570  -191143.46783324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.90847160
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15799665 eV

  energy without entropy =    -2068.15799665  energy(sigma->0) =    -2068.15799665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1234: real time      1.1384
    SETDIJ:  cpu time      1.7568: real time      1.7576
    EDDIAG:  cpu time      2.5234: real time      2.5254
  RMM-DIIS:  cpu time      6.6865: real time      6.6926
    ORTHCH:  cpu time      0.7693: real time      0.7699
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     12.8598: real time     12.8844

 eigenvalue-minimisations  :  2526
 total energy-change (2. order) : 0.1093202E-04  (-0.3080217E-04)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.4115987 magnetization     100.9592136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.70335337
  Ewald energy   TEWEN  =    -59972.15093291
  -Hartree energ DENC   =    -29193.50357363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.41784756
  PAW double counting   =    190283.88749751  -191158.81400552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7964.00020666
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15798572 eV

  energy without entropy =    -2068.15798572  energy(sigma->0) =    -2068.15798572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7290       2 -54.7294       3 -54.7293       4 -54.7302       5 -54.7280
       6 -54.7296       7 -54.7260       8 -54.7252       9 -54.7259      10 -54.7260
      11 -54.7253      12 -54.7257      13 -54.7300      14 -54.7280      15 -54.7295
      16 -54.7291      17 -54.7289      18 -54.7290      19 -54.7289      20 -54.7293
      21 -54.7293      22 -54.7303      23 -54.7279      24 -54.7296      25 -54.7261
      26 -54.7253      27 -54.7258      28 -54.7261      29 -54.7254      30 -54.7258
      31 -54.7302      32 -54.7279      33 -54.7295      34 -54.7290      35 -54.7288
      36 -54.7290      37 -76.9984      38 -76.9845      39 -77.0075      40 -76.9797
      41 -77.2775      42 -77.2707      43 -76.9136      44 -76.9116      45 -76.9955
      46 -76.9840      47 -77.0094      48 -76.9788      49 -77.2761      50 -77.2689
      51 -76.9097      52 -76.9107      53 -76.9955      54 -76.9847      55 -77.0095
      56 -76.9776      57 -77.2737      58 -77.2694      59 -76.9114      60 -76.9089
      61 -77.0019      62 -76.9838      63 -77.0016      64 -76.9809      65 -77.2632
      66 -77.2641      67 -76.9106      68 -76.9115      69 -77.0019      70 -76.9812
      71 -77.0023      72 -76.9838      73 -77.2653      74 -77.2618      75 -76.9095
      76 -76.9107      77 -77.0019      78 -76.9810      79 -77.0023      80 -76.9811
      81 -77.2619      82 -77.2631      83 -76.9114      84 -76.9093      85 -77.0095
      86 -76.9786      87 -76.9954      88 -76.9853      89 -77.2694      90 -77.2761
      91 -76.9107      92 -76.9115      93 -77.0075      94 -76.9779      95 -76.9959
      96 -76.9844      97 -77.2701      98 -77.2742      99 -76.9087     100 -76.9132
     101 -77.0090     102 -76.9793     103 -76.9979     104 -76.9841     105 -77.2687
     106 -77.2773     107 -76.9112     108 -76.9104     109 -76.9982     110 -76.9847
     111 -77.0076     112 -76.9796     113 -77.2779     114 -77.2708     115 -76.9135
     116 -76.9117     117 -76.9958     118 -76.9842     119 -77.0092     120 -76.9791
     121 -77.2760     122 -77.2689     123 -76.9100     124 -76.9106     125 -76.9953
     126 -76.9846     127 -77.0094     128 -76.9778     129 -77.2737     130 -77.2694
     131 -76.9114     132 -76.9090     133 -77.0018     134 -76.9838     135 -77.0014
     136 -76.9814     137 -77.2632     138 -77.2644     139 -76.9107     140 -76.9116
     141 -77.0015     142 -76.9812     143 -77.0020     144 -76.9841     145 -77.2652
     146 -77.2619     147 -76.9094     148 -76.9105     149 -77.0020     150 -76.9813
     151 -77.0019     152 -76.9811     153 -77.2616     154 -77.2630     155 -76.9111
     156 -76.9093     157 -77.0096     158 -76.9788     159 -76.9953     160 -76.9849
     161 -77.2693     162 -77.2762     163 -76.9105     164 -76.9113     165 -77.0076
     166 -76.9777     167 -76.9956     168 -76.9840     169 -77.2701     170 -77.2742
     171 -76.9089     172 -76.9131     173 -77.0090     174 -76.9792     175 -76.9978
     176 -76.9841     177 -77.2689     178 -77.2771     179 -76.9113     180 -76.9103
     181 -89.9446     182 -89.9518     183 -89.9445     184 -89.9514     185 -89.9440
     186 -89.9509     187 -89.9474     188 -89.9483     189 -89.9480     190 -89.9464
     191 -89.9462     192 -89.9470     193 -89.9513     194 -89.9445     195 -89.9513
     196 -89.9441     197 -89.9510     198 -89.9446     199 -89.9449     200 -89.9519
     201 -89.9445     202 -89.9514     203 -89.9439     204 -89.9510     205 -89.9471
     206 -89.9483     207 -89.9480     208 -89.9465     209 -89.9465     210 -89.9470
     211 -89.9517     212 -89.9445     213 -89.9513     214 -89.9438     215 -89.9510
     216 -89.9445



 E-fermi :   1.2050     XC(G=0): -10.2922     alpha+bet : -9.3061

 Fermi energy:         1.2050480650

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7217      1.00000
      2     -19.5711      1.00000
      3     -19.5660      1.00000
      4     -19.5515      1.00000
      5     -19.5506      1.00000
      6     -19.4769      1.00000
      7     -19.4769      1.00000
      8     -19.4271      1.00000
      9     -19.4263      1.00000
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    895      12.2532      0.00000
    896      12.2643      0.00000
 Fermi energy:         1.2050480650

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4854      1.00000
      2     -19.3310      1.00000
      3     -19.3253      1.00000
      4     -19.3130      1.00000
      5     -19.3122      1.00000
      6     -19.2345      1.00000
      7     -19.2345      1.00000
      8     -19.1842      1.00000
      9     -19.1836      1.00000
     10     -19.1800      1.00000
     11     -19.1799      1.00000
     12     -19.1785      1.00000
     13     -19.1777      1.00000
     14     -19.1557      1.00000
     15     -19.1556      1.00000
     16     -19.1495      1.00000
     17     -19.1494      1.00000
     18     -19.1188      1.00000
     19     -19.1187      1.00000
     20     -19.0906      1.00000
     21     -19.0905      1.00000
     22     -19.0834      1.00000
     23     -19.0832      1.00000
     24     -19.0511      1.00000
     25     -19.0510      1.00000
     26     -19.0459      1.00000
     27     -19.0457      1.00000
     28     -19.0285      1.00000
     29     -19.0280      1.00000
     30     -19.0156      1.00000
     31     -19.0093      1.00000
     32     -19.0037      1.00000
     33     -19.0035      1.00000
     34     -18.9977      1.00000
     35     -18.9973      1.00000
     36     -18.9554      1.00000
     37     -18.2077      1.00000
     38     -18.2041      1.00000
     39     -18.1758      1.00000
     40     -18.1739      1.00000
     41     -18.1732      1.00000
     42     -18.1717      1.00000
     43     -18.0922      1.00000
     44     -18.0922      1.00000
     45     -18.0872      1.00000
     46     -18.0871      1.00000
     47     -18.0870      1.00000
     48     -18.0834      1.00000
     49     -18.0833      1.00000
     50     -18.0796      1.00000
     51     -18.0796      1.00000
     52     -18.0646      1.00000
     53     -18.0644      1.00000
     54     -18.0622      1.00000
     55     -18.0621      1.00000
     56     -18.0190      1.00000
     57     -18.0177      1.00000
     58     -17.9962      1.00000
     59     -17.9949      1.00000
     60     -17.9946      1.00000
     61     -17.9939      1.00000
     62     -17.9822      1.00000
     63     -17.9822      1.00000
     64     -17.9438      1.00000
     65     -17.9437      1.00000
     66     -17.9227      1.00000
     67     -17.9225      1.00000
     68     -17.8963      1.00000
     69     -17.8940      1.00000
     70     -17.8874      1.00000
     71     -17.8864      1.00000
     72     -17.8639      1.00000
     73     -17.8332      1.00000
     74     -17.8332      1.00000
     75     -17.7770      1.00000
     76     -17.7769      1.00000
     77     -17.7757      1.00000
     78     -17.7757      1.00000
     79     -17.7668      1.00000
     80     -17.7622      1.00000
     81     -17.7609      1.00000
     82     -17.7554      1.00000
     83     -17.7545      1.00000
     84     -17.7537      1.00000
     85     -17.7536      1.00000
     86     -17.7384      1.00000
     87     -17.7384      1.00000
     88     -17.7344      1.00000
     89     -17.7332      1.00000
     90     -17.7324      1.00000
     91     -17.7311      1.00000
     92     -17.7128      1.00000
     93     -17.7127      1.00000
     94     -17.7089      1.00000
     95     -17.7088      1.00000
     96     -17.6908      1.00000
     97     -17.6907      1.00000
     98     -17.6857      1.00000
     99     -17.6856      1.00000
    100     -17.6801      1.00000
    101     -17.6796      1.00000
    102     -17.6758      1.00000
    103     -17.6751      1.00000
    104     -17.6748      1.00000
    105     -17.6745      1.00000
    106     -17.6682      1.00000
    107     -17.6677      1.00000
    108     -17.6605      1.00000
    109     -17.6562      1.00000
    110     -17.6562      1.00000
    111     -17.6549      1.00000
    112     -17.6548      1.00000
    113     -17.6419      1.00000
    114     -17.6414      1.00000
    115     -17.6414      1.00000
    116     -17.6410      1.00000
    117     -17.6277      1.00000
    118     -17.6276      1.00000
    119     -17.6161      1.00000
    120     -17.6160      1.00000
    121     -17.6136      1.00000
    122     -17.6134      1.00000
    123     -17.6134      1.00000
    124     -17.6124      1.00000
    125     -17.6123      1.00000
    126     -17.6122      1.00000
    127     -17.6077      1.00000
    128     -17.6076      1.00000
    129     -17.6071      1.00000
    130     -17.6063      1.00000
    131     -17.6016      1.00000
    132     -17.6011      1.00000
    133     -17.5981      1.00000
    134     -17.5938      1.00000
    135     -17.5937      1.00000
    136     -17.5727      1.00000
    137     -17.5726      1.00000
    138     -17.5707      1.00000
    139     -17.5706      1.00000
    140     -17.5649      1.00000
    141     -17.5649      1.00000
    142     -17.5501      1.00000
    143     -17.5482      1.00000
    144     -17.5130      1.00000
    145      -6.3604      1.00000
    146      -6.3594      1.00000
    147      -6.3160      1.00000
    148      -6.2587      1.00000
    149      -6.2575      1.00000
    150      -6.2301      1.00000
    151      -6.2300      1.00000
    152      -6.2070      1.00000
    153      -6.2069      1.00000
    154      -6.1690      1.00000
    155      -6.1680      1.00000
    156      -6.1679      1.00000
    157      -6.1645      1.00000
    158      -6.1638      1.00000
    159      -6.1375      1.00000
    160      -6.1375      1.00000
    161      -6.1198      1.00000
    162      -6.1152      1.00000
    163      -6.1109      1.00000
    164      -6.1100      1.00000
    165      -6.1048      1.00000
    166      -6.1040      1.00000
    167      -6.0632      1.00000
    168      -6.0631      1.00000
    169      -6.0608      1.00000
    170      -6.0607      1.00000
    171      -6.0438      1.00000
    172      -6.0348      1.00000
    173      -6.0348      1.00000
    174      -6.0347      1.00000
    175      -6.0298      1.00000
    176      -6.0297      1.00000
    177      -5.9753      1.00000
    178      -5.9753      1.00000
    179      -5.9684      1.00000
    180      -5.9684      1.00000
    181      -4.8994      1.00000
    182      -4.8359      1.00000
    183      -4.8307      1.00000
    184      -4.7422      1.00000
    185      -4.7421      1.00000
    186      -4.7197      1.00000
    187      -4.7187      1.00000
    188      -4.7173      1.00000
    189      -4.7164      1.00000
    190      -4.7163      1.00000
    191      -4.7158      1.00000
    192      -4.7157      1.00000
    193      -4.7156      1.00000
    194      -4.7018      1.00000
    195      -4.7018      1.00000
    196      -4.6960      1.00000
    197      -4.6959      1.00000
    198      -4.6501      1.00000
    199      -4.6492      1.00000
    200      -4.6276      1.00000
    201      -4.6242      1.00000
    202      -4.6241      1.00000
    203      -4.6241      1.00000
    204      -4.5785      1.00000
    205      -4.5778      1.00000
    206      -4.5776      1.00000
    207      -4.5768      1.00000
    208      -4.5724      1.00000
    209      -4.5724      1.00000
    210      -4.5712      1.00000
    211      -4.5711      1.00000
    212      -4.5565      1.00000
    213      -4.5476      1.00000
    214      -4.5476      1.00000
    215      -4.4978      1.00000
    216      -4.4973      1.00000
    217      -4.4349      1.00000
    218      -4.4346      1.00000
    219      -4.4345      1.00000
    220      -4.4325      1.00000
    221      -4.4288      1.00000
    222      -4.4287      1.00000
    223      -4.4133      1.00000
    224      -4.4128      1.00000
    225      -4.4126      1.00000
    226      -4.4124      1.00000
    227      -4.3220      1.00000
    228      -4.3220      1.00000
    229      -4.3217      1.00000
    230      -4.3213      1.00000
    231      -4.3211      1.00000
    232      -4.3210      1.00000
    233      -4.3193      1.00000
    234      -4.3189      1.00000
    235      -4.3178      1.00000
    236      -4.3178      1.00000
    237      -4.3149      1.00000
    238      -4.3148      1.00000
    239      -4.3145      1.00000
    240      -4.3145      1.00000
    241      -4.3068      1.00000
    242      -4.3068      1.00000
    243      -4.2827      1.00000
    244      -4.2824      1.00000
    245      -4.2520      1.00000
    246      -4.2504      1.00000
    247      -4.2416      1.00000
    248      -4.2415      1.00000
    249      -4.1551      1.00000
    250      -4.1551      1.00000
    251      -4.1216      1.00000
    252      -4.1037      1.00000
    253      -4.0830      1.00000
    254      -4.0805      1.00000
    255      -4.0804      1.00000
    256      -4.0728      1.00000
    257      -4.0728      1.00000
    258      -4.0717      1.00000
    259      -4.0716      1.00000
    260      -4.0627      1.00000
    261      -4.0624      1.00000
    262      -4.0621      1.00000
    263      -4.0611      1.00000
    264      -4.0482      1.00000
    265      -4.0466      1.00000
    266      -4.0332      1.00000
    267      -4.0283      1.00000
    268      -3.9991      1.00000
    269      -3.9990      1.00000
    270      -3.9977      1.00000
    271      -3.9969      1.00000
    272      -3.9968      1.00000
    273      -3.9963      1.00000
    274      -3.9960      1.00000
    275      -3.9957      1.00000
    276      -3.9395      1.00000
    277      -3.9348      1.00000
    278      -3.9133      1.00000
    279      -3.9132      1.00000
    280      -3.9123      1.00000
    281      -3.9122      1.00000
    282      -3.9078      1.00000
    283      -3.9062      1.00000
    284      -3.8938      1.00000
    285      -3.8937      1.00000
    286      -3.8421      1.00000
    287      -3.7080      1.00000
    288      -3.7079      1.00000
    289      -3.2380      1.00000
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    892      12.5480      0.00000
    893      12.5509      0.00000
    894      12.5548      0.00000
    895      12.5591      0.00000
    896      12.6163      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.693  -0.065  -0.100  -0.048  -0.150 -11.084  -0.063  -0.097
 -0.065 -10.967   0.035  -0.123  -0.025  -0.063 -11.349   0.034
 -0.100   0.035 -10.511   0.040   0.140  -0.097   0.034 -10.907
 -0.048  -0.123   0.040 -10.717   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.659  -0.145  -0.024   0.135
-11.084  -0.063  -0.097  -0.047  -0.145 -11.436  -0.061  -0.093
 -0.063 -11.349   0.034  -0.119  -0.024  -0.061 -11.692   0.033
 -0.097   0.034 -10.907   0.039   0.135  -0.093   0.033 -11.265
 -0.047  -0.119   0.039 -11.107   0.049  -0.045  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.051  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.030   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.029   0.222   0.105   0.095  -8.201   0.028   0.215
  0.029  -7.554  -0.031   0.004   0.024   0.028  -8.054  -0.030
  0.222  -0.031  -7.890  -0.008  -0.235   0.215  -0.030  -8.382
  0.105   0.004  -0.008  -7.598  -0.125   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.125  -7.714   0.092   0.024  -0.227
 -8.201   0.028   0.215   0.102   0.092  -8.655   0.027   0.207
  0.028  -8.054  -0.030   0.004   0.024   0.027  -8.513  -0.029
  0.215  -0.030  -8.382  -0.007  -0.227   0.207  -0.029  -8.830
  0.102   0.004  -0.007  -8.098  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.210   0.089   0.023  -0.219
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.964  -0.290   2.056  -1.577   1.819  -9.310   0.347  -1.310   1.888  -1.205  -0.689   0.114  -0.708  -0.182  -0.976   0.108
 -0.290  10.838   0.345   0.035  -1.920   0.345  -8.531  -0.402   0.038   1.999   0.188  -0.036   0.788  -0.289  -0.032  -0.116
  2.056   0.345   9.193  -2.108  -2.458  -1.308  -0.402  -8.244   1.798   1.628   0.095  -0.065   0.004  -1.298  -0.124   0.011
 -1.577   0.035  -2.108  10.099   0.552   1.890   0.036   1.795  -8.002  -0.836  -0.494   0.046   0.034   0.516   0.744  -0.007
  1.819  -1.920  -2.458   0.552   9.922  -1.205   1.997   1.633  -0.833  -8.388   0.707  -0.077  -1.038   0.223   0.261   0.164
 -9.310   0.345  -1.308   1.890  -1.205   8.922  -0.412   0.644  -2.201   0.689   0.737  -0.141   0.723   0.166   1.078  -0.107
  0.347  -8.531  -0.402   0.036   1.997  -0.412   7.545   0.468  -0.114  -2.094  -0.195   0.043  -0.824   0.310   0.045   0.130
 -1.310  -0.402  -8.244   1.795   1.633   0.644   0.468   8.482  -1.571  -0.880  -0.110   0.063   0.025   1.420   0.032  -0.013
  1.888   0.038   1.798  -8.002  -0.833  -2.201  -0.114  -1.571   7.199   1.126   0.537  -0.073  -0.021  -0.547  -0.805   0.003
 -1.205   1.999   1.628  -0.836  -8.388   0.689  -2.094  -0.880   1.126   8.093  -0.808   0.114   1.103  -0.195  -0.352  -0.183
 -0.689   0.188   0.095  -0.494   0.707   0.737  -0.195  -0.110   0.537  -0.808   3.299  -0.616   0.080   0.037  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.063  -0.073   0.114  -0.616   0.144  -0.018  -0.003   0.012   0.004
 -0.708   0.788   0.004   0.034  -1.038   0.723  -0.824   0.025  -0.021   1.103   0.080  -0.018   0.624  -0.023   0.074  -0.103
 -0.182  -0.289  -1.298   0.516   0.223   0.166   0.310   1.420  -0.547  -0.195   0.037  -0.003  -0.023   0.511   0.065   0.004
 -0.976  -0.032  -0.124   0.744   0.261   1.078   0.045   0.032  -0.805  -0.352  -0.070   0.012   0.074   0.065   0.438  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.070   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.687  -0.022   2.710  -0.247   2.498  -5.099   0.045  -2.088   0.284  -1.987   0.012  -0.037  -0.319  -0.183  -0.193   0.035
 -0.022   9.225   0.068   0.176  -0.878   0.042  -6.249  -0.076  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.710   0.068   5.228  -1.983  -3.035  -2.094  -0.083  -3.208   1.636   2.331  -0.077  -0.024   0.024  -0.338  -0.217   0.006
 -0.247   0.176  -1.983   8.205  -0.113   0.288  -0.127   1.629  -5.447  -0.003  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.498  -0.878  -3.035  -0.113   6.942  -1.993   0.751   2.334   0.003  -4.499   0.053   0.067  -0.342   0.181  -0.038   0.023
 -5.099   0.042  -2.094   0.288  -1.993   3.249  -0.048   1.643  -0.245   1.573  -0.024   0.029   0.228   0.138   0.117  -0.025
  0.045  -6.249  -0.083  -0.127   0.751  -0.048   4.128   0.068   0.089  -0.611   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.088  -0.076  -3.208   1.629   2.334   1.643   0.068   1.772  -1.308  -1.833   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.284  -0.125   1.636  -5.447   0.003  -0.245   0.089  -1.308   3.525   0.016   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.987   0.756   2.331  -0.003  -4.499   1.573  -0.611  -1.833   0.016   2.777  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.012  -0.002  -0.077  -0.084   0.053  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.037   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.319   0.277   0.024   0.014  -0.342   0.228  -0.196  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.183  -0.105  -0.338   0.276   0.181   0.138   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.005  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.018   7.315
    2        0.504   0.795   6.019   7.318
    3        0.503   0.792   6.017   7.312
    4        0.503   0.795   6.019   7.317
    5        0.503   0.793   6.018   7.314
    6        0.503   0.794   6.018   7.315
    7        0.503   0.794   6.019   7.316
    8        0.503   0.794   6.019   7.316
    9        0.503   0.794   6.018   7.315
   10        0.503   0.794   6.019   7.316
   11        0.503   0.794   6.019   7.316
   12        0.503   0.794   6.018   7.315
   13        0.503   0.795   6.019   7.317
   14        0.503   0.793   6.018   7.314
   15        0.503   0.794   6.018   7.315
   16        0.503   0.793   6.018   7.315
   17        0.504   0.795   6.019   7.318
   18        0.503   0.793   6.018   7.313
   19        0.503   0.794   6.018   7.315
   20        0.504   0.795   6.019   7.318
   21        0.503   0.792   6.018   7.313
   22        0.503   0.795   6.019   7.317
   23        0.503   0.793   6.018   7.314
   24        0.503   0.794   6.018   7.315
   25        0.503   0.794   6.019   7.316
   26        0.503   0.794   6.019   7.316
   27        0.503   0.794   6.018   7.315
   28        0.503   0.794   6.019   7.316
   29        0.503   0.794   6.019   7.316
   30        0.503   0.793   6.018   7.315
   31        0.503   0.795   6.019   7.317
   32        0.503   0.793   6.018   7.315
   33        0.503   0.794   6.018   7.315
   34        0.503   0.793   6.018   7.314
   35        0.504   0.795   6.019   7.318
   36        0.503   0.793   6.018   7.313
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.543   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.160
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.541   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.563   0.000   5.161
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.142
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.142
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.142
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.142
   73        1.598   3.563   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.142
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.142
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.161
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.543   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.543   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.563   0.000   5.161
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.142
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.142
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.142
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.142
  145        1.598   3.563   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.142
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.142
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.161
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.543   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.680
  185        0.659   1.021   0.000   1.680
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.681
  191        0.659   1.021   0.000   1.681
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.659   1.021   0.000   1.680
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.680
  203        0.659   1.021   0.000   1.680
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.659   1.021   0.000   1.680
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.055 576.886 216.6601065.602



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.306
    2        0.021   0.069   3.215   3.305
    3        0.021   0.069   3.218   3.307
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.217   3.306
    6        0.021   0.069   3.217   3.306
    7        0.021   0.069   3.216   3.305
    8        0.021   0.069   3.216   3.306
    9        0.021   0.069   3.216   3.306
   10        0.021   0.069   3.216   3.305
   11        0.021   0.069   3.216   3.306
   12        0.021   0.069   3.216   3.306
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.217   3.306
   15        0.021   0.069   3.217   3.306
   16        0.021   0.069   3.216   3.306
   17        0.021   0.069   3.215   3.305
   18        0.021   0.069   3.217   3.307
   19        0.021   0.069   3.216   3.306
   20        0.021   0.069   3.215   3.305
   21        0.021   0.069   3.218   3.307
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.217   3.306
   24        0.021   0.069   3.217   3.306
   25        0.021   0.069   3.216   3.305
   26        0.021   0.069   3.216   3.306
   27        0.021   0.069   3.216   3.306
   28        0.021   0.069   3.216   3.305
   29        0.021   0.069   3.216   3.306
   30        0.021   0.069   3.216   3.306
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.217   3.306
   33        0.021   0.069   3.217   3.306
   34        0.021   0.069   3.217   3.306
   35        0.021   0.069   3.215   3.305
   36        0.021   0.069   3.217   3.307
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.136   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.008   0.044   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.136   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.142
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.053
   67        0.012   0.131   0.000   0.142
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.143
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.053
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.142
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.053
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.136   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.142
   93        0.006   0.136   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.008   0.044   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.136   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.008   0.044   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.136   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.142
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.053
  139        0.012   0.131   0.000   0.142
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.143
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.053
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.053
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.136   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.142
  165        0.006   0.136   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.008   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.294  18.844 115.783 136.920

    CHARGE:  cpu time      0.1301: real time      0.1301
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0109: real time      1.0114
    STRESS:  cpu time      7.3996: real time      7.4052
    FORCOR:  cpu time      1.1294: real time      1.1300
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.70335  3255.70335  3255.70335
  Ewald  -23390.81874-17310.42946-19271.80273    -0.05976     0.01352  1359.34015
  Hartree  8097.99760 10882.07957 10213.06818    -0.05025    -0.01161   654.86933
  E(xc)   -6626.91113 -6634.37297 -6631.56347     0.00003     0.00078     2.81552
  Local   -3717.34226-12458.27444 -9872.90096     0.11313    -0.00030 -2053.92516
  n-local -2854.20745 -2778.20034 -2807.64466     0.00100    -0.00096     0.49704
  augment  2454.81600  2406.53471  2426.36547    -0.00064    -0.00265    -4.35719
  Kinetic 22781.14794 22637.40747 22688.20786     0.00084    -0.00460    40.99343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.38531     0.44789    -0.56696     0.00435    -0.00583     0.23313
  in kB       0.22982     0.26715    -0.33817     0.00259    -0.00348     0.13905
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.18
      direct lattice vectors                 reciprocal lattice vectors
    11.352112457 -0.000006726  0.454255011     0.088217323  0.000000091 -0.003198582
    -0.000014983 16.162424081  0.000045188     0.000000044  0.061871907 -0.000000175
     0.531601212  0.000041173 14.661631726    -0.002733199 -0.000000194  0.068304333

  length of vectors
    11.361197334 16.162424081 14.671265955     0.088275291  0.061871907  0.068358995


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+02 0.192E+02 0.178E+02   0.310E+02 -.187E+02 -.173E+02   0.208E+01 -.541E+00 -.501E+00   0.492E-02 0.309E-02 0.123E-02
   -.334E+02 -.166E+02 0.179E+02   0.314E+02 0.161E+02 -.175E+02   0.204E+01 0.489E+00 -.423E+00   -.183E-02 -.240E-02 -.134E-03
   -.330E+02 0.190E+02 0.177E+02   0.310E+02 -.185E+02 -.173E+02   0.209E+01 -.541E+00 -.503E+00   0.135E-02 0.327E-02 -.187E-02
   -.335E+02 -.163E+02 0.180E+02   0.316E+02 0.159E+02 -.176E+02   0.204E+01 0.492E+00 -.427E+00   0.713E-03 -.539E-02 0.585E-03
   -.329E+02 0.191E+02 0.176E+02   0.309E+02 -.186E+02 -.172E+02   0.208E+01 -.538E+00 -.495E+00   0.117E-02 0.515E-02 -.613E-02
   -.335E+02 -.164E+02 0.179E+02   0.316E+02 0.159E+02 -.175E+02   0.204E+01 0.494E+00 -.427E+00   0.959E-03 -.808E-02 0.464E-02
   -.330E+02 0.163E+02 0.181E+02   0.311E+02 -.158E+02 -.176E+02   0.206E+01 -.529E+00 -.468E+00   -.107E-01 0.369E-02 0.162E-02
   -.328E+02 -.164E+02 0.180E+02   0.309E+02 0.159E+02 -.176E+02   0.205E+01 0.527E+00 -.461E+00   -.871E-02 -.385E-02 0.326E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.178E+02   0.206E+01 -.529E+00 -.471E+00   -.112E-01 -.165E-02 0.855E-02
   -.330E+02 -.165E+02 0.181E+02   0.310E+02 0.160E+02 -.176E+02   0.206E+01 0.530E+00 -.469E+00   -.966E-02 -.387E-02 0.232E-02
   -.329E+02 0.163E+02 0.180E+02   0.310E+02 -.158E+02 -.175E+02   0.205E+01 -.528E+00 -.462E+00   -.914E-02 0.406E-02 0.245E-02
   -.328E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.178E+02   0.206E+01 0.528E+00 -.471E+00   -.113E-01 0.134E-02 0.818E-02
   -.335E+02 0.164E+02 0.180E+02   0.316E+02 -.160E+02 -.176E+02   0.204E+01 -.493E+00 -.427E+00   0.580E-03 0.552E-02 0.915E-03
   -.329E+02 -.190E+02 0.176E+02   0.309E+02 0.185E+02 -.172E+02   0.208E+01 0.538E+00 -.496E+00   0.106E-02 -.438E-02 -.599E-02
   -.335E+02 0.165E+02 0.179E+02   0.316E+02 -.160E+02 -.175E+02   0.204E+01 -.494E+00 -.427E+00   0.562E-03 0.727E-02 0.367E-02
   -.330E+02 -.191E+02 0.178E+02   0.310E+02 0.186E+02 -.173E+02   0.208E+01 0.541E+00 -.501E+00   0.532E-02 -.307E-02 0.183E-02
   -.333E+02 0.167E+02 0.179E+02   0.314E+02 -.162E+02 -.175E+02   0.204E+01 -.488E+00 -.422E+00   -.209E-02 0.101E-02 -.562E-03
   -.331E+02 -.191E+02 0.177E+02   0.311E+02 0.186E+02 -.172E+02   0.209E+01 0.540E+00 -.503E+00   0.305E-03 -.260E-02 -.181E-02
   -.329E+02 0.192E+02 0.178E+02   0.310E+02 -.187E+02 -.173E+02   0.208E+01 -.540E+00 -.501E+00   0.484E-02 0.262E-02 0.111E-02
   -.334E+02 -.166E+02 0.179E+02   0.314E+02 0.161E+02 -.175E+02   0.204E+01 0.489E+00 -.422E+00   -.194E-02 -.263E-02 -.614E-03
   -.330E+02 0.190E+02 0.177E+02   0.311E+02 -.185E+02 -.173E+02   0.209E+01 -.541E+00 -.503E+00   0.106E-02 0.302E-02 -.175E-02
   -.335E+02 -.163E+02 0.180E+02   0.316E+02 0.159E+02 -.176E+02   0.204E+01 0.492E+00 -.427E+00   0.305E-03 -.564E-02 0.626E-03
   -.329E+02 0.191E+02 0.176E+02   0.309E+02 -.186E+02 -.172E+02   0.208E+01 -.538E+00 -.495E+00   0.967E-03 0.473E-02 -.605E-02
   -.335E+02 -.164E+02 0.179E+02   0.316E+02 0.159E+02 -.175E+02   0.204E+01 0.494E+00 -.427E+00   0.645E-03 -.811E-02 0.397E-02
   -.330E+02 0.163E+02 0.181E+02   0.311E+02 -.158E+02 -.176E+02   0.206E+01 -.529E+00 -.468E+00   -.106E-01 0.352E-02 0.135E-02
   -.328E+02 -.164E+02 0.180E+02   0.309E+02 0.159E+02 -.175E+02   0.205E+01 0.527E+00 -.461E+00   -.914E-02 -.336E-02 0.329E-02
   -.329E+02 0.163E+02 0.182E+02   0.310E+02 -.158E+02 -.178E+02   0.206E+01 -.529E+00 -.471E+00   -.111E-01 -.139E-02 0.858E-02
   -.329E+02 -.165E+02 0.181E+02   0.310E+02 0.160E+02 -.176E+02   0.206E+01 0.529E+00 -.469E+00   -.942E-02 -.348E-02 0.279E-02
   -.329E+02 0.163E+02 0.180E+02   0.310E+02 -.158E+02 -.176E+02   0.205E+01 -.528E+00 -.463E+00   -.832E-02 0.435E-02 0.284E-02
   -.328E+02 -.164E+02 0.182E+02   0.309E+02 0.159E+02 -.177E+02   0.206E+01 0.528E+00 -.470E+00   -.118E-01 0.126E-02 0.792E-02
   -.335E+02 0.164E+02 0.180E+02   0.316E+02 -.160E+02 -.176E+02   0.204E+01 -.492E+00 -.427E+00   0.627E-03 0.526E-02 0.104E-02
   -.329E+02 -.190E+02 0.176E+02   0.309E+02 0.185E+02 -.172E+02   0.208E+01 0.538E+00 -.496E+00   0.951E-03 -.436E-02 -.591E-02
   -.335E+02 0.165E+02 0.179E+02   0.316E+02 -.160E+02 -.175E+02   0.204E+01 -.494E+00 -.427E+00   0.132E-02 0.767E-02 0.417E-02
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   0.873E+02 -.100E+03 0.633E+02   -.113E+03 0.105E+03 -.787E+02   0.262E+02 -.447E+01 0.154E+02   -.603E-02 0.263E-02 0.730E-02
   -.992E+02 0.641E+01 0.607E+02   0.111E+03 0.951E+01 -.764E+02   -.123E+02 -.159E+02 0.158E+02   0.510E-02 0.933E-02 0.109E-02
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   -.808E+02 -.213E+02 -.987E+02   0.107E+03 0.322E+02 0.108E+03   -.260E+02 -.109E+02 -.892E+01   0.110E-02 0.339E-02 -.481E-02
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   0.766E+01 0.190E+02 -.298E+01   -.721E+01 -.182E+02 0.378E+01   -.446E+00 -.746E+00 -.792E+00   -.121E-03 0.798E-03 -.245E-03
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 -----------------------------------------------------------------------------------------------
   -.114E+03 -.158E-01 0.107E+03   -.341E-12 0.114E-11 0.191E-11   0.114E+03 0.123E-01 -.112E+03   -.278E+00 -.179E-02 0.191E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59010      3.62905      2.21361        -0.003605     -0.004024      0.004951
      4.51173      1.76151      4.77720        -0.002967     -0.000785      0.004379
      1.76709      3.62792      7.10037        -0.010664      0.003750      0.007034
      4.68843      1.76156      9.66427        -0.005229      0.001149      0.001271
      1.94449      3.62887     11.98742        -0.006244      0.005455      0.010196
      4.86591      1.76285     14.55186        -0.002089     -0.007244      0.002623
      1.58529      9.01187      2.21540         0.004238      0.011571      0.005897
      4.51115      7.15025      4.77403         0.010123     -0.003926      0.001078
      1.76229      9.01144      7.10346         0.002360      0.009957     -0.003713
      4.68913      7.15054      9.65988         0.002307     -0.008573      0.005712
      1.93905      9.01209     11.99117         0.008086      0.003756      0.002086
      4.86607      7.15091     14.54785         0.003127     -0.011148     -0.002802
      1.58463     14.40108      2.22008        -0.005050     -0.003056      0.001486
      4.51675     12.53357      4.77036        -0.005835     -0.006959      0.009063
      1.76217     14.39976      7.10764        -0.003996      0.006847      0.003440
      4.69403     12.53338      9.65817        -0.003466      0.002836      0.005355
      1.93943     14.40111     11.99458        -0.001436      0.001932      0.004103
      4.87093     12.53444     14.54474        -0.008666     -0.002606      0.008225
      7.26616      3.62903      2.44074        -0.004321     -0.003360      0.005351
     10.18776      1.76153      5.00430        -0.001661     -0.001717      0.005006
      7.44315      3.62791      7.32756        -0.009742      0.004089      0.006324
     10.36450      1.76159      9.89141        -0.005907     -0.000017      0.002084
      7.62052      3.62889     12.21451        -0.006133      0.004838      0.011028
     10.54194      1.76286     14.77897        -0.001661     -0.007701      0.002983
      7.26138      9.01186      2.44251         0.003576      0.010741      0.006802
     10.18725      7.15029      5.00106         0.009207     -0.005549      0.002613
      7.43839      9.01147      7.33054         0.001561      0.009591     -0.002379
     10.36522      7.15055      9.88703         0.000889     -0.010063      0.006795
      7.61514      9.01209     12.21830         0.007283      0.005095      0.001795
     10.54213      7.15089     14.77494         0.002416     -0.010539     -0.001892
      7.26069     14.40102      2.44725        -0.005756     -0.002215      0.001309
     10.19285     12.53355      4.99751        -0.006790     -0.005507      0.009158
      7.43820     14.39978      7.33479        -0.003029      0.005816      0.003047
     10.37009     12.53335      9.88525        -0.003635      0.004366      0.005411
      7.61547     14.40112     12.22176        -0.000789      0.002253      0.003966
     10.54699     12.53444     14.77189        -0.008578     -0.003364      0.008459
      1.49373      3.73579      3.99341         0.002131     -0.001448     -0.010399
      1.58479      1.89165      1.83822         0.002718      0.001803     -0.001660
      4.24213      1.64820      1.66843         0.001500     -0.000530     -0.005821
      4.51519      3.49850      4.40291        -0.000534      0.012300     -0.010464
     11.33997      0.49707      4.61619         0.002873      0.005543     -0.006034
      2.74747      4.89058      1.82764        -0.007370     -0.008164     -0.002259
      0.12877      4.22756      1.37727         0.005034     -0.005764      0.010700
      3.04691      1.17881      3.93470        -0.000776     -0.004477      0.008183
      1.66870      3.73331      8.88077         0.004112     -0.000891     -0.025838
      1.76268      1.89054      6.72310         0.005704      0.012407      0.000706
      4.42008      1.64667      6.55497         0.001934      0.001748      0.006796
      4.69012      3.49903      9.29160         0.004698      0.009520     -0.006996
     11.51620      0.49684      9.50169         0.000374      0.005592     -0.001790
      2.92427      4.89062      6.71574        -0.014016     -0.021628     -0.000850
      0.30488      4.22679      6.26433         0.017791     -0.010259      0.013483
      3.22284      1.17972      8.82171         0.007592     -0.001004      0.008107
      1.84768      3.73558     13.76754         0.000576     -0.002408     -0.014460
      1.94055      1.89177     11.61139         0.000276     -0.000051     -0.005587
      4.59788      1.64673     11.44226         0.002318     -0.000380      0.000126
      4.86888      3.50042     14.17773         0.006406      0.000107     -0.002969
     11.69436      0.49763     14.39035        -0.008661      0.019248     -0.000565
      3.10160      4.89084     11.60166        -0.007957     -0.011709     -0.003500
      0.48261      4.22710     11.15146         0.006747     -0.005661      0.013095
      3.40055      1.18039     13.70888         0.012657     -0.000038      0.014443
      1.49004      9.11280      3.99484         0.007221     -0.003629      0.001363
      1.58402      7.27476      1.84191        -0.004219     -0.005926     -0.009618
      4.23937      7.04932      1.66563         0.006801      0.003691      0.000397
      4.51045      8.88750      4.39928        -0.005268     -0.002785     -0.009946
     11.34491      5.88868      4.61457        -0.009879      0.010983     -0.000817
      2.74164     10.27457      1.82880        -0.008418     -0.009613      0.000062
      0.12460      9.61056      1.37746        -0.001944      0.000118      0.015971
      3.05199      6.55144      3.93416        -0.007052     -0.002838      0.010996
      1.66713      9.11306      8.88284         0.008341     -0.004941     -0.000041
      1.75960      7.27365      6.73013        -0.003957      0.009320     -0.006956
      4.41523      7.04958      6.55321         0.009540      0.005569      0.006157
      4.68780      8.88759      9.28614        -0.004277      0.006348     -0.009808
     11.52157      5.88810      9.50054        -0.005457      0.006788     -0.001379
      2.91993     10.27336      6.71656        -0.013808     -0.015778      0.003925
      0.30265      9.61046      6.26369         0.003432     -0.001091      0.011404
      3.22851      6.55157      8.82206        -0.002742     -0.000317      0.014091
      1.84301      9.11272     13.77043         0.009273     -0.005241      0.003920
      1.93822      7.27478     11.61674        -0.005464      0.003567     -0.010096
      4.59378      7.04960     11.43925         0.008524      0.004195      0.002756
      4.86336      8.88866     14.17442        -0.004143     -0.008612     -0.007580
     11.70003      5.88920     14.38812        -0.014127      0.016332      0.004188
      3.09651     10.27390     11.60468        -0.010167     -0.011483     -0.000335
      0.47970      9.61053     11.15129        -0.006157      0.002254      0.012452
      3.40652      6.55143     13.70818         0.003783      0.001175      0.010841
      1.49394     14.51563      3.99804         0.000641      0.001960      0.001843
      1.58640     12.66365      1.84725         0.006394     -0.010302     -0.006063
      4.24118     12.42895      1.66346         0.003312      0.001219     -0.023378
      4.51267     14.27060      4.39443         0.001255      0.002587     -0.005620
     11.34994     11.27161      4.61176        -0.007103      0.008806     -0.003042
      2.73662     15.66559      1.83060         0.001074     -0.001261     -0.000998
      0.11925     14.98324      1.37748         0.006171      0.000747      0.008892
      3.05493     11.93532      3.93434         0.006480      0.005613      0.010794
      1.66985     14.51445      8.88581         0.002290      0.000439     -0.005640
      1.76503     12.66223      6.73376         0.005625     -0.001321     -0.004093
      4.41990     12.42689      6.55041         0.000821      0.002479     -0.013404
      4.68867     14.27085      9.28291         0.001766     -0.004291     -0.002224
     11.52755     11.27173      9.49924        -0.009600      0.010460     -0.002125
      2.91466     15.66475      6.71903        -0.005956     -0.015123     -0.000860
      0.29689     14.98249      6.26469         0.011871     -0.000001      0.013401
      3.23269     11.93476      8.82178         0.006599      0.006206      0.010629
      1.84776     14.51588     13.77232         0.001152     -0.001065      0.007746
      1.94305     12.66414     11.62017        -0.001304     -0.012573     -0.010210
      4.59763     12.42659     11.43807         0.003490      0.002288     -0.013103
      4.86656     14.27180     14.16778         0.004717     -0.010961      0.000056
     11.70404     11.27175     14.38708        -0.012383      0.019237     -0.001000
      3.09190     15.66535     11.60649         0.003006     -0.004944     -0.005977
      0.47482     14.98435     11.15209        -0.001433      0.004104      0.006552
      3.40882     11.93577     13.70883         0.013673      0.008873      0.011494
      7.16982      3.73577      4.22055         0.001174     -0.001140     -0.010109
      7.26083      1.89165      2.06540         0.002405      0.001177     -0.002109
      9.91817      1.64817      1.89554         0.000574     -0.000896     -0.005662
     10.19127      3.49851      4.63000        -0.001274      0.011966     -0.010933
      5.66390      0.49708      4.38908         0.003811      0.004577     -0.006250
      8.42352      4.89053      2.05480        -0.007038     -0.006832     -0.002114
      5.80483      4.22756      1.60440         0.005273     -0.005816      0.009997
      8.72296      1.17880      4.16183        -0.001253     -0.004665      0.008083
      7.34474      3.73333      9.10790         0.004909     -0.001202     -0.024919
      7.43873      1.89057      6.95025         0.005388      0.011825      0.000511
     10.09616      1.64671      6.78208         0.000345      0.001098      0.007072
     10.36617      3.49900      9.51874         0.004823      0.010902     -0.007200
      5.84016      0.49682      9.27453        -0.000117      0.005405     -0.001558
      8.60033      4.89059      6.94287        -0.014034     -0.021273     -0.000769
      5.98099      4.22678      6.49152         0.016697     -0.009951      0.012662
      8.89891      1.17973      9.04883         0.007745     -0.000819      0.008831
      7.52374      3.73558     13.99465         0.000588     -0.002516     -0.014814
      7.61658      1.89179     11.83845         0.001148     -0.000820     -0.005097
     10.27395      1.64676     11.66942         0.001437     -0.000710      0.000088
     10.54494      3.50043     14.40486         0.006268      0.000063     -0.002967
      6.01836      0.49766     14.16329        -0.008320      0.017764     -0.000366
      8.77763      4.89083     11.82879        -0.007715     -0.009955     -0.003378
      6.15864      4.22712     11.37860         0.006465     -0.005485      0.012617
      9.07655      1.18046     13.93603         0.012475     -0.000109      0.014941
      7.16609      9.11281      4.22196         0.007398     -0.003712      0.000900
      7.26006      7.27475      2.06901        -0.004475     -0.005832     -0.009735
      9.91541      7.04931      1.89277         0.006675      0.003605     -0.000500
     10.18652      8.88748      4.62641        -0.005451     -0.001231     -0.010419
      5.66888      5.88871      4.38747        -0.009860      0.009217      0.000026
      8.41771     10.27455      2.05598        -0.007904     -0.010031     -0.000708
      5.80068      9.61058      1.60462        -0.002172      0.000385      0.014975
      8.72803      6.55148      4.16127        -0.006811     -0.002743      0.011429
      7.34320      9.11305      9.10996         0.007865     -0.004537     -0.000521
      7.43563      7.27369      6.95725        -0.002997      0.007979     -0.006916
     10.09132      7.04959      6.78032         0.008892      0.005398      0.004690
     10.36388      8.88756      9.51331        -0.004896      0.006804     -0.010195
      5.84550      5.88809      9.27339        -0.005492      0.007111     -0.001288
      8.59598     10.27338      6.94369        -0.013273     -0.016185      0.003349
      5.97872      9.61047      6.49081         0.003411     -0.000995      0.010612
      8.90457      6.55157      9.04919        -0.002103     -0.000180      0.013020
      7.51908      9.11272     13.99756         0.009039     -0.005109      0.004207
      7.61426      7.27483     11.84391        -0.005574      0.002521     -0.010410
     10.26983      7.04959     11.66648         0.008476      0.004333      0.001239
     10.53944      8.88867     14.40152        -0.005031     -0.009596     -0.007846
      6.02399      5.88920     14.16099        -0.014578      0.016893      0.004250
      8.77253     10.27397     11.83182        -0.010027     -0.012881     -0.001112
      6.15573      9.61051     11.37843        -0.005696      0.002188      0.012057
      9.08252      6.55139     13.93534         0.004358      0.001517      0.011900
      7.16998     14.51560      4.22522         0.000517      0.002116      0.001523
      7.26244     12.66360      2.07448         0.005462     -0.010118     -0.006595
      9.91721     12.42898      1.89065         0.003450      0.001203     -0.024436
     10.18875     14.27060      4.62156         0.001122      0.001977     -0.005643
      5.67386     11.27157      4.38460        -0.007967      0.011539     -0.003366
      8.41263     15.66558      2.05773         0.000882     -0.001485     -0.000923
      5.79524     14.98320      1.60464         0.007251      0.000234      0.010384
      8.73103     11.93529      4.16152         0.005870      0.005091      0.008804
      7.34590     14.51447      9.11294         0.002744      0.000029     -0.005582
      7.44112     12.66220      6.96087         0.004587      0.000223     -0.004212
     10.09594     12.42691      6.77757         0.001568      0.002543     -0.013812
     10.36472     14.27088      9.50996         0.002294     -0.005294     -0.001782
      5.85151     11.27178      9.27213        -0.009563      0.010597     -0.002081
      8.59072     15.66477      6.94615        -0.006371     -0.015702     -0.000963
      5.97292     14.98247      6.49187         0.011149      0.000394      0.011237
      8.90871     11.93477      9.04889         0.006860      0.006142      0.011077
      7.52385     14.51589     13.99949         0.001058     -0.001009      0.008131
      7.61912     12.66416     11.84737        -0.001514     -0.012547     -0.010551
     10.27373     12.42664     11.66518         0.002708      0.001871     -0.013171
     10.54259     14.27180     14.39492         0.004944     -0.010834      0.000229
      6.02796     11.27177     14.15992        -0.011819      0.018139     -0.000924
      8.76798     15.66533     11.83366         0.002855     -0.004145     -0.005457
      6.15091     14.98438     11.37923        -0.001773      0.004045      0.006845
      9.08488     11.93574     13.93595         0.014406      0.009159      0.012109
     11.49179      4.35854      5.12088         0.000209     -0.005683      0.008998
      2.88282      1.03280      2.33880         0.003814      0.008319     -0.007490
     11.66801      4.35841     10.00828        -0.003472     -0.013592      0.000598
      3.06052      1.03235      7.22566        -0.002932      0.005539     -0.004767
     11.84656      4.35936     14.89575        -0.004591     -0.008305     -0.010537
      3.23808      1.03291     12.11295         0.001809      0.010269      0.000362
     11.48979      9.74162      5.12071         0.001238      0.000998     -0.000036
      2.88693      6.42038      2.33713         0.003221      0.003533     -0.008292
     11.66681      9.74186     10.00856         0.002836     -0.001217     -0.007696
      3.06319      6.42043      7.22513        -0.001559     -0.002714     -0.010545
     11.84302      9.74190     14.89648        -0.000855      0.003902     -0.011510
      3.24154      6.42067     12.11090        -0.000333      0.000035      0.001411
     11.48625     15.12964      5.12300         0.002413     -0.012498      0.001016
      2.88825     11.80416      2.33684        -0.005125      0.012727     -0.000254
     11.66266     15.12989     10.01039         0.002907     -0.010563     -0.005815
      3.06665     11.80313      7.22434        -0.004791      0.007917     -0.008402
     11.84029     15.13020     14.89737        -0.000566     -0.007000     -0.006801
      3.24348     11.80398     12.11113        -0.000793      0.006242      0.007927
      5.81575      4.35852      4.89382         0.000361     -0.004457      0.007450
      8.55881      1.03278      2.56595         0.005332      0.008547     -0.007966
      5.99196      4.35842      9.78115        -0.004418     -0.013230      0.001060
      8.73654      1.03235      7.45281        -0.000837      0.006232     -0.005870
      6.17052      4.35937     14.66860        -0.004758     -0.008733     -0.009563
      8.91411      1.03293     12.34013         0.000928      0.010111     -0.000731
      5.81372      9.74165      4.89355         0.001039     -0.001079      0.001191
      8.56296      6.42039      2.56425         0.003658      0.002556     -0.008787
      5.99075      9.74190      9.78142         0.002891     -0.002739     -0.007414
      8.73926      6.42041      7.45221        -0.001413     -0.001499     -0.009208
      6.16698      9.74192     14.66936        -0.001593      0.003431     -0.011454
      8.91756      6.42070     12.33807        -0.000001     -0.001559      0.000176
      5.81018     15.12965      4.89587         0.002698     -0.013013      0.002772
      8.56429     11.80412      2.56396        -0.003739      0.013748      0.002810
      5.98660     15.12987      9.78328         0.003149     -0.009125     -0.005894
      8.74270     11.80313      7.45145        -0.004503      0.008452     -0.007761
      6.16424     15.13018     14.67030        -0.000521     -0.005619     -0.007998
      8.91958     11.80399     12.33825        -0.000421      0.007574      0.008306
 -----------------------------------------------------------------------------------
    total drift:                               -0.110372     -0.005323     -4.241597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15798572 eV

  energy  without entropy=    -2068.15798572  energy(sigma->0) =    -2068.15798572

 d Force =-0.5758005E-05[-0.218E-04, 0.103E-04]  d Energy = 0.1502399E-03-0.156E-03
 d Force =-0.1155038E+01[-0.116E+01,-0.115E+01]  d Ewald  =-0.7329149E+00-0.422E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8743: real time      2.8761


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0446: real time      0.5757
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23603.50 KBytes
  max/ min on nodes  :       5901.14       5900.52

    ORTHCH:  cpu time      1.0854: real time      1.0861
     LOOP+:  cpu time     46.7464: real time     47.3262


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1106: real time      1.1110
    SETDIJ:  cpu time      1.7390: real time      1.7399
     EDDAV:  cpu time     13.4415: real time     13.4517
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3806: real time      0.3806
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     16.6737: real time     16.6852

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.5921941E-03  (-0.9553465E-02)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.4248226 magnetization     100.9497070

 Broyden mixing:
  rms(total) = 0.18881E-01    rms(broyden)= 0.18836E-01
  rms(prec ) = 0.19352E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.74531487
  Ewald energy   TEWEN  =    -59970.38507866
  -Hartree energ DENC   =    -29195.57065795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.45788542
  PAW double counting   =    190288.18040384  -191163.09399432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.79449662
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15858884 eV

  energy without entropy =    -2068.15858884  energy(sigma->0) =    -2068.15858884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1282: real time      1.1448
    SETDIJ:  cpu time      1.7671: real time      1.7676
    EDDIAG:  cpu time      2.4804: real time      2.4820
  RMM-DIIS:  cpu time      8.4362: real time      8.4437
    ORTHCH:  cpu time      0.8382: real time      0.8392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3564: real time      0.3567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.0089: real time     15.0364

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) : 0.6938819E-04  (-0.2363145E-03)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.3860932 magnetization     100.9576421

 Broyden mixing:
  rms(total) = 0.20902E-01    rms(broyden)= 0.20872E-01
  rms(prec ) = 0.21396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  0.4112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.74531487
  Ewald energy   TEWEN  =    -59970.38507866
  -Hartree energ DENC   =    -29195.59427947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.40484839
  PAW double counting   =    190252.29016096  -191127.38989732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.53162280
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15851946 eV

  energy without entropy =    -2068.15851946  energy(sigma->0) =    -2068.15851946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1257: real time      1.1415
    SETDIJ:  cpu time      1.7564: real time      1.7569
    EDDIAG:  cpu time      2.4963: real time      2.4982
  RMM-DIIS:  cpu time      8.1290: real time      8.1364
    ORTHCH:  cpu time      0.8274: real time      0.8285
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.3353: real time     14.3619

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.4837514E-04  (-0.5362862E-04)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.3860932 magnetization     100.9576421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.74531487
  Ewald energy   TEWEN  =    -59970.38507866
  -Hartree energ DENC   =    -29195.40718625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.45037697
  PAW double counting   =    190246.77189408  -191121.75841764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.87750579
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15856783 eV

  energy without entropy =    -2068.15856783  energy(sigma->0) =    -2068.15856783


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7288       2 -54.7295       3 -54.7289       4 -54.7308       5 -54.7282
       6 -54.7303       7 -54.7260       8 -54.7248       9 -54.7263      10 -54.7259
      11 -54.7251      12 -54.7260      13 -54.7305      14 -54.7283      15 -54.7302
      16 -54.7290      17 -54.7295      18 -54.7288      19 -54.7287      20 -54.7295
      21 -54.7288      22 -54.7307      23 -54.7282      24 -54.7303      25 -54.7260
      26 -54.7249      27 -54.7263      28 -54.7259      29 -54.7251      30 -54.7261
      31 -54.7306      32 -54.7282      33 -54.7302      34 -54.7291      35 -54.7294
      36 -54.7289      37 -76.9988      38 -76.9843      39 -77.0085      40 -76.9777
      41 -77.2769      42 -77.2692      43 -76.9129      44 -76.9118      45 -76.9976
      46 -76.9831      47 -77.0094      48 -76.9783      49 -77.2756      50 -77.2688
      51 -76.9119      52 -76.9120      53 -76.9977      54 -76.9833      55 -77.0100
      56 -76.9758      57 -77.2759      58 -77.2695      59 -76.9126      60 -76.9111
      61 -77.0013      62 -76.9795      63 -77.0006      64 -76.9789      65 -77.2638
      66 -77.2648      67 -76.9098      68 -76.9090      69 -77.0009      70 -76.9792
      71 -77.0015      72 -76.9800      73 -77.2650      74 -77.2629      75 -76.9096
      76 -76.9098      77 -77.0013      78 -76.9789      79 -77.0016      80 -76.9789
      81 -77.2629      82 -77.2636      83 -76.9092      84 -76.9095      85 -77.0100
      86 -76.9787      87 -76.9979      88 -76.9834      89 -77.2696      90 -77.2754
      91 -76.9122      92 -76.9128      93 -77.0087      94 -76.9763      95 -76.9979
      96 -76.9842      97 -77.2691      98 -77.2758      99 -76.9111     100 -76.9126
     101 -77.0096     102 -76.9779     103 -76.9988     104 -76.9838     105 -77.2688
     106 -77.2771     107 -76.9118     108 -76.9121     109 -76.9987     110 -76.9843
     111 -77.0084     112 -76.9777     113 -77.2767     114 -77.2692     115 -76.9129
     116 -76.9117     117 -76.9976     118 -76.9830     119 -77.0094     120 -76.9782
     121 -77.2757     122 -77.2688     123 -76.9118     124 -76.9120     125 -76.9978
     126 -76.9834     127 -77.0099     128 -76.9758     129 -77.2759     130 -77.2695
     131 -76.9126     132 -76.9111     133 -77.0013     134 -76.9796     135 -77.0006
     136 -76.9788     137 -77.2637     138 -77.2647     139 -76.9097     140 -76.9090
     141 -77.0008     142 -76.9792     143 -77.0013     144 -76.9801     145 -77.2650
     146 -77.2629     147 -76.9097     148 -76.9097     149 -77.0012     150 -76.9788
     151 -77.0016     152 -76.9790     153 -77.2630     154 -77.2636     155 -76.9091
     156 -76.9095     157 -77.0099     158 -76.9786     159 -76.9979     160 -76.9837
     161 -77.2696     162 -77.2754     163 -76.9121     164 -76.9129     165 -77.0088
     166 -76.9764     167 -76.9981     168 -76.9844     169 -77.2692     170 -77.2758
     171 -76.9109     172 -76.9127     173 -77.0096     174 -76.9780     175 -76.9987
     176 -76.9837     177 -77.2688     178 -77.2770     179 -76.9119     180 -76.9121
     181 -89.9449     182 -89.9519     183 -89.9452     184 -89.9518     185 -89.9448
     186 -89.9516     187 -89.9471     188 -89.9472     189 -89.9472     190 -89.9464
     191 -89.9463     192 -89.9469     193 -89.9517     194 -89.9456     195 -89.9518
     196 -89.9450     197 -89.9518     198 -89.9450     199 -89.9450     200 -89.9520
     201 -89.9451     202 -89.9518     203 -89.9448     204 -89.9517     205 -89.9471
     206 -89.9472     207 -89.9472     208 -89.9465     209 -89.9464     210 -89.9469
     211 -89.9518     212 -89.9455     213 -89.9518     214 -89.9449     215 -89.9518
     216 -89.9449



 E-fermi :   1.2050     XC(G=0): -10.2922     alpha+bet : -9.3062

 Fermi energy:         1.2050410695

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7211      1.00000
      2     -19.5704      1.00000
      3     -19.5656      1.00000
      4     -19.5507      1.00000
      5     -19.5499      1.00000
      6     -19.4763      1.00000
      7     -19.4763      1.00000
      8     -19.4261      1.00000
      9     -19.4257      1.00000
     10     -19.4214      1.00000
     11     -19.4205      1.00000
     12     -19.4195      1.00000
     13     -19.4195      1.00000
     14     -19.4036      1.00000
     15     -19.4035      1.00000
     16     -19.3984      1.00000
     17     -19.3984      1.00000
     18     -19.3595      1.00000
     19     -19.3595      1.00000
     20     -19.3359      1.00000
     21     -19.3358      1.00000
     22     -19.3298      1.00000
     23     -19.3297      1.00000
     24     -19.2985      1.00000
     25     -19.2985      1.00000
     26     -19.2943      1.00000
     27     -19.2942      1.00000
     28     -19.2787      1.00000
     29     -19.2739      1.00000
     30     -19.2738      1.00000
     31     -19.2731      1.00000
     32     -19.2581      1.00000
     33     -19.2578      1.00000
     34     -19.2536      1.00000
     35     -19.2528      1.00000
     36     -19.2093      1.00000
     37     -18.3829      1.00000
     38     -18.3795      1.00000
     39     -18.3786      1.00000
     40     -18.3782      1.00000
     41     -18.3768      1.00000
     42     -18.3758      1.00000
     43     -18.3144      1.00000
     44     -18.3106      1.00000
     45     -18.3105      1.00000
     46     -18.3061      1.00000
     47     -18.3061      1.00000
     48     -18.3037      1.00000
     49     -18.3037      1.00000
     50     -18.2991      1.00000
     51     -18.2990      1.00000
     52     -18.2814      1.00000
     53     -18.2813      1.00000
     54     -18.2791      1.00000
     55     -18.2790      1.00000
     56     -18.2670      1.00000
     57     -18.2662      1.00000
     58     -18.2416      1.00000
     59     -18.2416      1.00000
     60     -18.2318      1.00000
     61     -18.2310      1.00000
     62     -18.2307      1.00000
     63     -18.2304      1.00000
     64     -18.1894      1.00000
     65     -18.1894      1.00000
     66     -18.1684      1.00000
     67     -18.1684      1.00000
     68     -18.1335      1.00000
     69     -18.1330      1.00000
     70     -18.1030      1.00000
     71     -18.1024      1.00000
     72     -18.0994      1.00000
     73     -18.0994      1.00000
     74     -18.0756      1.00000
     75     -18.0755      1.00000
     76     -18.0753      1.00000
     77     -18.0753      1.00000
     78     -18.0632      1.00000
     79     -18.0470      1.00000
     80     -18.0398      1.00000
     81     -18.0393      1.00000
     82     -18.0320      1.00000
     83     -18.0320      1.00000
     84     -18.0286      1.00000
     85     -18.0268      1.00000
     86     -18.0210      1.00000
     87     -18.0203      1.00000
     88     -18.0184      1.00000
     89     -18.0180      1.00000
     90     -18.0127      1.00000
     91     -18.0127      1.00000
     92     -18.0104      1.00000
     93     -18.0104      1.00000
     94     -18.0078      1.00000
     95     -18.0077      1.00000
     96     -18.0027      1.00000
     97     -18.0023      1.00000
     98     -17.9978      1.00000
     99     -17.9976      1.00000
    100     -17.9974      1.00000
    101     -17.9973      1.00000
    102     -17.9960      1.00000
    103     -17.9898      1.00000
    104     -17.9898      1.00000
    105     -17.9870      1.00000
    106     -17.9869      1.00000
    107     -17.9862      1.00000
    108     -17.9861      1.00000
    109     -17.9835      1.00000
    110     -17.9834      1.00000
    111     -17.9825      1.00000
    112     -17.9825      1.00000
    113     -17.9704      1.00000
    114     -17.9682      1.00000
    115     -17.9633      1.00000
    116     -17.9632      1.00000
    117     -17.9627      1.00000
    118     -17.9623      1.00000
    119     -17.9446      1.00000
    120     -17.9445      1.00000
    121     -17.9418      1.00000
    122     -17.9417      1.00000
    123     -17.9410      1.00000
    124     -17.9400      1.00000
    125     -17.9366      1.00000
    126     -17.9366      1.00000
    127     -17.9337      1.00000
    128     -17.9327      1.00000
    129     -17.9321      1.00000
    130     -17.9318      1.00000
    131     -17.9312      1.00000
    132     -17.9312      1.00000
    133     -17.9213      1.00000
    134     -17.9207      1.00000
    135     -17.9170      1.00000
    136     -17.9120      1.00000
    137     -17.9120      1.00000
    138     -17.9110      1.00000
    139     -17.9110      1.00000
    140     -17.9058      1.00000
    141     -17.9057      1.00000
    142     -17.9000      1.00000
    143     -17.8999      1.00000
    144     -17.8655      1.00000
    145      -6.9121      1.00000
    146      -6.9113      1.00000
    147      -6.8538      1.00000
    148      -6.8535      1.00000
    149      -6.8524      1.00000
    150      -6.8489      1.00000
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    152      -6.7936      1.00000
    153      -6.7930      1.00000
    154      -6.7921      1.00000
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    156      -6.7601      1.00000
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    167      -6.7238      1.00000
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    171      -6.6902      1.00000
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    175      -6.6036      1.00000
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    177      -6.5977      1.00000
    178      -6.5976      1.00000
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    180      -6.5936      1.00000
    181      -5.7156      1.00000
    182      -5.7155      1.00000
    183      -5.7139      1.00000
    184      -5.7139      1.00000
    185      -5.6378      1.00000
    186      -5.6353      1.00000
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    188      -5.5868      1.00000
    189      -5.5836      1.00000
    190      -5.5832      1.00000
    191      -5.5513      1.00000
    192      -5.5513      1.00000
    193      -5.5044      1.00000
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    195      -5.4988      1.00000
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    200      -5.4875      1.00000
    201      -5.4598      1.00000
    202      -5.4598      1.00000
    203      -5.4544      1.00000
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    206      -5.4511      1.00000
    207      -5.4506      1.00000
    208      -5.4503      1.00000
    209      -5.4494      1.00000
    210      -5.4488      1.00000
    211      -5.4482      1.00000
    212      -5.4451      1.00000
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    214      -5.4297      1.00000
    215      -5.4297      1.00000
    216      -5.4296      1.00000
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    218      -5.4275      1.00000
    219      -5.4274      1.00000
    220      -5.3990      1.00000
    221      -5.3867      1.00000
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    223      -5.3862      1.00000
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    225      -5.3584      1.00000
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    229      -5.3292      1.00000
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    233      -5.2245      1.00000
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    236      -5.2115      1.00000
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    250      -5.1115      1.00000
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    253      -5.0763      1.00000
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    255      -5.0522      1.00000
    256      -5.0521      1.00000
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    259      -5.0214      1.00000
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    261      -5.0012      1.00000
    262      -5.0012      1.00000
    263      -4.9940      1.00000
    264      -4.9899      1.00000
    265      -4.9898      1.00000
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    268      -4.9613      1.00000
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    896      12.2635      0.00000
 Fermi energy:         1.2050410695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4847      1.00000
      2     -19.3303      1.00000
      3     -19.3246      1.00000
      4     -19.3121      1.00000
      5     -19.3114      1.00000
      6     -19.2338      1.00000
      7     -19.2337      1.00000
      8     -19.1832      1.00000
      9     -19.1829      1.00000
     10     -19.1791      1.00000
     11     -19.1790      1.00000
     12     -19.1776      1.00000
     13     -19.1768      1.00000
     14     -19.1549      1.00000
     15     -19.1549      1.00000
     16     -19.1488      1.00000
     17     -19.1488      1.00000
     18     -19.1178      1.00000
     19     -19.1178      1.00000
     20     -19.0896      1.00000
     21     -19.0896      1.00000
     22     -19.0824      1.00000
     23     -19.0824      1.00000
     24     -19.0502      1.00000
     25     -19.0502      1.00000
     26     -19.0449      1.00000
     27     -19.0448      1.00000
     28     -19.0276      1.00000
     29     -19.0271      1.00000
     30     -19.0150      1.00000
     31     -19.0085      1.00000
     32     -19.0027      1.00000
     33     -19.0025      1.00000
     34     -18.9969      1.00000
     35     -18.9961      1.00000
     36     -18.9544      1.00000
     37     -18.2073      1.00000
     38     -18.2035      1.00000
     39     -18.1752      1.00000
     40     -18.1741      1.00000
     41     -18.1723      1.00000
     42     -18.1715      1.00000
     43     -18.0917      1.00000
     44     -18.0917      1.00000
     45     -18.0871      1.00000
     46     -18.0865      1.00000
     47     -18.0864      1.00000
     48     -18.0831      1.00000
     49     -18.0831      1.00000
     50     -18.0788      1.00000
     51     -18.0787      1.00000
     52     -18.0644      1.00000
     53     -18.0643      1.00000
     54     -18.0616      1.00000
     55     -18.0616      1.00000
     56     -18.0188      1.00000
     57     -18.0181      1.00000
     58     -17.9957      1.00000
     59     -17.9948      1.00000
     60     -17.9936      1.00000
     61     -17.9930      1.00000
     62     -17.9821      1.00000
     63     -17.9820      1.00000
     64     -17.9435      1.00000
     65     -17.9435      1.00000
     66     -17.9226      1.00000
     67     -17.9225      1.00000
     68     -17.8959      1.00000
     69     -17.8926      1.00000
     70     -17.8868      1.00000
     71     -17.8861      1.00000
     72     -17.8633      1.00000
     73     -17.8329      1.00000
     74     -17.8329      1.00000
     75     -17.7768      1.00000
     76     -17.7768      1.00000
     77     -17.7756      1.00000
     78     -17.7755      1.00000
     79     -17.7660      1.00000
     80     -17.7615      1.00000
     81     -17.7607      1.00000
     82     -17.7558      1.00000
     83     -17.7538      1.00000
     84     -17.7527      1.00000
     85     -17.7527      1.00000
     86     -17.7378      1.00000
     87     -17.7377      1.00000
     88     -17.7347      1.00000
     89     -17.7337      1.00000
     90     -17.7313      1.00000
     91     -17.7307      1.00000
     92     -17.7126      1.00000
     93     -17.7126      1.00000
     94     -17.7086      1.00000
     95     -17.7085      1.00000
     96     -17.6904      1.00000
     97     -17.6903      1.00000
     98     -17.6853      1.00000
     99     -17.6851      1.00000
    100     -17.6803      1.00000
    101     -17.6801      1.00000
    102     -17.6748      1.00000
    103     -17.6748      1.00000
    104     -17.6746      1.00000
    105     -17.6744      1.00000
    106     -17.6681      1.00000
    107     -17.6678      1.00000
    108     -17.6607      1.00000
    109     -17.6562      1.00000
    110     -17.6562      1.00000
    111     -17.6547      1.00000
    112     -17.6546      1.00000
    113     -17.6419      1.00000
    114     -17.6418      1.00000
    115     -17.6409      1.00000
    116     -17.6406      1.00000
    117     -17.6280      1.00000
    118     -17.6274      1.00000
    119     -17.6165      1.00000
    120     -17.6165      1.00000
    121     -17.6138      1.00000
    122     -17.6134      1.00000
    123     -17.6134      1.00000
    124     -17.6129      1.00000
    125     -17.6117      1.00000
    126     -17.6117      1.00000
    127     -17.6081      1.00000
    128     -17.6072      1.00000
    129     -17.6066      1.00000
    130     -17.6062      1.00000
    131     -17.6019      1.00000
    132     -17.6005      1.00000
    133     -17.5974      1.00000
    134     -17.5941      1.00000
    135     -17.5941      1.00000
    136     -17.5725      1.00000
    137     -17.5724      1.00000
    138     -17.5710      1.00000
    139     -17.5709      1.00000
    140     -17.5652      1.00000
    141     -17.5652      1.00000
    142     -17.5499      1.00000
    143     -17.5490      1.00000
    144     -17.5133      1.00000
    145      -6.3605      1.00000
    146      -6.3599      1.00000
    147      -6.3161      1.00000
    148      -6.2590      1.00000
    149      -6.2582      1.00000
    150      -6.2306      1.00000
    151      -6.2305      1.00000
    152      -6.2074      1.00000
    153      -6.2074      1.00000
    154      -6.1692      1.00000
    155      -6.1687      1.00000
    156      -6.1684      1.00000
    157      -6.1651      1.00000
    158      -6.1645      1.00000
    159      -6.1378      1.00000
    160      -6.1377      1.00000
    161      -6.1201      1.00000
    162      -6.1155      1.00000
    163      -6.1112      1.00000
    164      -6.1108      1.00000
    165      -6.1055      1.00000
    166      -6.1048      1.00000
    167      -6.0641      1.00000
    168      -6.0640      1.00000
    169      -6.0611      1.00000
    170      -6.0611      1.00000
    171      -6.0443      1.00000
    172      -6.0358      1.00000
    173      -6.0358      1.00000
    174      -6.0352      1.00000
    175      -6.0302      1.00000
    176      -6.0301      1.00000
    177      -5.9758      1.00000
    178      -5.9757      1.00000
    179      -5.9689      1.00000
    180      -5.9689      1.00000
    181      -4.8997      1.00000
    182      -4.8358      1.00000
    183      -4.8307      1.00000
    184      -4.7428      1.00000
    185      -4.7427      1.00000
    186      -4.7195      1.00000
    187      -4.7187      1.00000
    188      -4.7165      1.00000
    189      -4.7163      1.00000
    190      -4.7162      1.00000
    191      -4.7154      1.00000
    192      -4.7153      1.00000
    193      -4.7153      1.00000
    194      -4.7019      1.00000
    195      -4.7018      1.00000
    196      -4.6961      1.00000
    197      -4.6960      1.00000
    198      -4.6502      1.00000
    199      -4.6497      1.00000
    200      -4.6279      1.00000
    201      -4.6248      1.00000
    202      -4.6247      1.00000
    203      -4.6247      1.00000
    204      -4.5785      1.00000
    205      -4.5780      1.00000
    206      -4.5776      1.00000
    207      -4.5769      1.00000
    208      -4.5719      1.00000
    209      -4.5719      1.00000
    210      -4.5715      1.00000
    211      -4.5715      1.00000
    212      -4.5573      1.00000
    213      -4.5479      1.00000
    214      -4.5478      1.00000
    215      -4.4985      1.00000
    216      -4.4981      1.00000
    217      -4.4353      1.00000
    218      -4.4353      1.00000
    219      -4.4342      1.00000
    220      -4.4322      1.00000
    221      -4.4292      1.00000
    222      -4.4291      1.00000
    223      -4.4136      1.00000
    224      -4.4135      1.00000
    225      -4.4127      1.00000
    226      -4.4124      1.00000
    227      -4.3223      1.00000
    228      -4.3223      1.00000
    229      -4.3220      1.00000
    230      -4.3218      1.00000
    231      -4.3218      1.00000
    232      -4.3216      1.00000
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    833      11.4281      0.00000
    834      11.4344      0.00000
    835      11.4353      0.00000
    836      11.5624      0.00000
    837      11.5624      0.00000
    838      11.5917      0.00000
    839      11.5978      0.00000
    840      11.6430      0.00000
    841      11.6431      0.00000
    842      11.6467      0.00000
    843      11.6467      0.00000
    844      11.6699      0.00000
    845      11.6700      0.00000
    846      11.6760      0.00000
    847      11.6767      0.00000
    848      11.6768      0.00000
    849      11.6778      0.00000
    850      11.7343      0.00000
    851      11.7343      0.00000
    852      11.7521      0.00000
    853      11.7527      0.00000
    854      11.7915      0.00000
    855      11.7916      0.00000
    856      11.7930      0.00000
    857      11.7945      0.00000
    858      11.7946      0.00000
    859      11.8209      0.00000
    860      11.8295      0.00000
    861      11.8521      0.00000
    862      11.8525      0.00000
    863      11.8588      0.00000
    864      11.8590      0.00000
    865      11.8632      0.00000
    866      11.8636      0.00000
    867      11.9191      0.00000
    868      11.9194      0.00000
    869      11.9260      0.00000
    870      11.9265      0.00000
    871      11.9941      0.00000
    872      12.0000      0.00000
    873      12.0009      0.00000
    874      12.0398      0.00000
    875      12.0477      0.00000
    876      12.1903      0.00000
    877      12.2145      0.00000
    878      12.2151      0.00000
    879      12.2198      0.00000
    880      12.2199      0.00000
    881      12.2219      0.00000
    882      12.2219      0.00000
    883      12.2280      0.00000
    884      12.2297      0.00000
    885      12.2781      0.00000
    886      12.2782      0.00000
    887      12.4070      0.00000
    888      12.4903      0.00000
    889      12.4903      0.00000
    890      12.5161      0.00000
    891      12.5169      0.00000
    892      12.5475      0.00000
    893      12.5500      0.00000
    894      12.5543      0.00000
    895      12.5578      0.00000
    896      12.6160      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.693  -0.065  -0.100  -0.048  -0.150 -11.083  -0.063  -0.097
 -0.065 -10.967   0.035  -0.123  -0.025  -0.063 -11.349   0.034
 -0.100   0.035 -10.511   0.040   0.140  -0.097   0.034 -10.907
 -0.048  -0.123   0.040 -10.717   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.659  -0.145  -0.024   0.135
-11.083  -0.063  -0.097  -0.047  -0.145 -11.436  -0.061  -0.093
 -0.063 -11.349   0.034  -0.119  -0.024  -0.061 -11.692   0.033
 -0.097   0.034 -10.907   0.039   0.135  -0.093   0.033 -11.265
 -0.047  -0.119   0.039 -11.106   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.050  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.030   0.008
  0.010   0.010   0.062  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.704   0.028   0.222   0.105   0.095  -8.201   0.028   0.215
  0.028  -7.554  -0.031   0.004   0.024   0.028  -8.055  -0.030
  0.222  -0.031  -7.891  -0.008  -0.235   0.215  -0.030  -8.382
  0.105   0.004  -0.008  -7.598  -0.126   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.126  -7.714   0.092   0.024  -0.227
 -8.201   0.028   0.215   0.102   0.092  -8.655   0.027   0.207
  0.028  -8.055  -0.030   0.004   0.024   0.027  -8.513  -0.029
  0.215  -0.030  -8.382  -0.007  -0.227   0.207  -0.029  -8.831
  0.102   0.004  -0.007  -8.098  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.210   0.090   0.023  -0.220
  0.057  -0.016   0.003   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.965  -0.292   2.058  -1.577   1.820  -9.312   0.349  -1.312   1.888  -1.205  -0.688   0.114  -0.709  -0.182  -0.976   0.108
 -0.292  10.839   0.348   0.034  -1.921   0.347  -8.535  -0.405   0.039   2.000   0.188  -0.036   0.789  -0.289  -0.032  -0.116
  2.058   0.348   9.201  -2.112  -2.461  -1.309  -0.405  -8.255   1.801   1.629   0.093  -0.065   0.004  -1.301  -0.125   0.011
 -1.577   0.034  -2.112  10.098   0.551   1.890   0.037   1.798  -8.004  -0.836  -0.494   0.046   0.034   0.517   0.744  -0.007
  1.820  -1.921  -2.461   0.551   9.919  -1.206   1.998   1.635  -0.833  -8.388   0.708  -0.077  -1.038   0.223   0.262   0.164
 -9.312   0.347  -1.309   1.890  -1.206   8.926  -0.414   0.645  -2.202   0.689   0.736  -0.141   0.724   0.166   1.079  -0.107
  0.349  -8.535  -0.405   0.037   1.998  -0.414   7.549   0.470  -0.115  -2.095  -0.194   0.043  -0.824   0.310   0.045   0.130
 -1.312  -0.405  -8.255   1.798   1.635   0.645   0.470   8.495  -1.574  -0.881  -0.107   0.062   0.025   1.423   0.032  -0.013
  1.888   0.039   1.801  -8.004  -0.833  -2.202  -0.115  -1.574   7.202   1.127   0.537  -0.073  -0.021  -0.548  -0.805   0.003
 -1.205   2.000   1.629  -0.836  -8.388   0.689  -2.095  -0.881   1.127   8.094  -0.808   0.114   1.103  -0.196  -0.352  -0.183
 -0.688   0.188   0.093  -0.494   0.708   0.736  -0.194  -0.107   0.537  -0.808   3.301  -0.617   0.080   0.038  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.062  -0.073   0.114  -0.617   0.144  -0.018  -0.003   0.012   0.004
 -0.709   0.789   0.004   0.034  -1.038   0.724  -0.824   0.025  -0.021   1.103   0.080  -0.018   0.625  -0.023   0.074  -0.103
 -0.182  -0.289  -1.301   0.517   0.223   0.166   0.310   1.423  -0.548  -0.196   0.038  -0.003  -0.023   0.511   0.065   0.004
 -0.976  -0.032  -0.125   0.744   0.262   1.079   0.045   0.032  -0.805  -0.352  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.070   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.685  -0.023   2.710  -0.245   2.500  -5.097   0.047  -2.088   0.282  -1.988   0.011  -0.036  -0.319  -0.184  -0.193   0.035
 -0.023   9.222   0.070   0.176  -0.877   0.043  -6.246  -0.078  -0.125   0.755  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.710   0.070   5.226  -1.986  -3.038  -2.094  -0.085  -3.206   1.638   2.333  -0.078  -0.024   0.024  -0.339  -0.217   0.006
 -0.245   0.176  -1.986   8.201  -0.115   0.287  -0.126   1.632  -5.443  -0.002  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.500  -0.877  -3.038  -0.115   6.936  -1.994   0.750   2.337   0.004  -4.494   0.053   0.067  -0.341   0.181  -0.038   0.023
 -5.097   0.043  -2.094   0.287  -1.994   3.247  -0.049   1.643  -0.244   1.574  -0.024   0.029   0.228   0.138   0.117  -0.025
  0.047  -6.246  -0.085  -0.126   0.750  -0.049   4.126   0.070   0.089  -0.610   0.006  -0.003  -0.195   0.073   0.040   0.011
 -2.088  -0.078  -3.206   1.632   2.337   1.643   0.070   1.770  -1.310  -1.835   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.282  -0.125   1.638  -5.443   0.004  -0.244   0.089  -1.310   3.522   0.015   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.988   0.755   2.333  -0.002  -4.494   1.574  -0.610  -1.835   0.015   2.773  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.011  -0.002  -0.078  -0.084   0.053  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.036   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.319   0.277   0.024   0.014  -0.341   0.228  -0.195  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.339   0.276   0.181   0.138   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.217   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.002  -0.009  -0.006  -0.000  -0.004   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.019   7.317
    2        0.504   0.795   6.019   7.318
    3        0.503   0.793   6.019   7.315
    4        0.504   0.795   6.019   7.317
    5        0.503   0.794   6.019   7.316
    6        0.503   0.794   6.019   7.316
    7        0.503   0.795   6.020   7.318
    8        0.503   0.794   6.019   7.317
    9        0.503   0.794   6.019   7.317
   10        0.503   0.795   6.020   7.318
   11        0.503   0.794   6.019   7.317
   12        0.503   0.794   6.019   7.317
   13        0.504   0.795   6.019   7.317
   14        0.503   0.794   6.019   7.316
   15        0.503   0.794   6.019   7.316
   16        0.503   0.794   6.019   7.316
   17        0.504   0.795   6.019   7.318
   18        0.503   0.793   6.019   7.315
   19        0.503   0.794   6.019   7.317
   20        0.504   0.795   6.019   7.318
   21        0.503   0.793   6.019   7.315
   22        0.504   0.795   6.019   7.317
   23        0.503   0.794   6.019   7.316
   24        0.503   0.794   6.019   7.316
   25        0.503   0.795   6.020   7.318
   26        0.503   0.794   6.019   7.317
   27        0.503   0.794   6.019   7.317
   28        0.503   0.795   6.020   7.318
   29        0.503   0.794   6.019   7.317
   30        0.503   0.794   6.019   7.317
   31        0.504   0.795   6.019   7.317
   32        0.503   0.794   6.019   7.316
   33        0.503   0.794   6.019   7.316
   34        0.503   0.794   6.019   7.316
   35        0.504   0.795   6.019   7.318
   36        0.503   0.793   6.019   7.315
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.142
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.142
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.142
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.142
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.141
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.020   0.000   1.679
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.021   0.000   1.680
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.021   0.000   1.680
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.680
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.059 576.877 216.6901065.626



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.215   3.305
    3        0.021   0.069   3.217   3.306
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.216   3.306
    6        0.021   0.069   3.216   3.306
    7        0.021   0.069   3.215   3.304
    8        0.021   0.069   3.215   3.305
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.215   3.304
   11        0.021   0.069   3.215   3.305
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.216   3.305
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.216   3.305
   17        0.021   0.069   3.215   3.305
   18        0.021   0.069   3.217   3.306
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.215   3.305
   21        0.021   0.069   3.217   3.306
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.216   3.306
   24        0.021   0.069   3.216   3.306
   25        0.021   0.069   3.215   3.304
   26        0.021   0.069   3.215   3.305
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.215   3.304
   29        0.021   0.069   3.215   3.305
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.216   3.306
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.216   3.305
   35        0.021   0.069   3.215   3.305
   36        0.021   0.069   3.217   3.306
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.137   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.137   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.294  18.862 115.759 136.915

    CHARGE:  cpu time      0.1245: real time      0.1245
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0064: real time      1.0069
    STRESS:  cpu time      7.2716: real time      7.2766
    FORCOR:  cpu time      1.1222: real time      1.1227
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.74531  3255.74531  3255.74531
  Ewald  -23388.43769-17317.29486-19265.55207    -0.12645     0.02878  1361.25598
  Hartree  8098.52289 10879.53795 10217.57431    -0.05846    -0.00413   655.51194
  E(xc)   -6626.98986 -6634.39840 -6631.68411     0.00072     0.00019     2.82846
  Local   -3719.39910-12448.83526 -9883.31579     0.17779    -0.02211 -2056.40639
  n-local -2853.27167 -2777.76569 -2806.92769    -0.00131    -0.00168     0.54587
  augment  2454.90066  2406.73352  2426.43209     0.00137    -0.00295    -4.37087
  Kinetic 22780.42670 22637.23204 22688.11239     0.00487    -0.00458    40.89416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.49725     0.95460     0.38445    -0.00147    -0.00647     0.25914
  in kB       0.89305     0.56938     0.22931    -0.00087    -0.00386     0.15456
  external pressure =        0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.14
      direct lattice vectors                 reciprocal lattice vectors
    11.352801456 -0.000002039  0.454279123     0.088212013  0.000000049 -0.003199519
    -0.000007816 16.163009520  0.000032749     0.000000016  0.061869666 -0.000000128
     0.531730849  0.000030126 14.660029302    -0.002733479 -0.000000140  0.068311833

  length of vectors
    11.361886746 16.163009520 14.669669282     0.088270019  0.061869666  0.068366501


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+02 0.192E+02 0.179E+02   0.310E+02 -.187E+02 -.174E+02   0.208E+01 -.536E+00 -.507E+00   0.270E-02 -.443E-02 0.662E-03
   -.334E+02 -.167E+02 0.179E+02   0.315E+02 0.162E+02 -.175E+02   0.204E+01 0.490E+00 -.427E+00   -.437E-02 -.828E-03 0.428E-02
   -.331E+02 0.191E+02 0.178E+02   0.311E+02 -.186E+02 -.174E+02   0.210E+01 -.544E+00 -.509E+00   -.112E-01 0.292E-02 0.365E-02
   -.335E+02 -.164E+02 0.180E+02   0.316E+02 0.160E+02 -.176E+02   0.204E+01 0.491E+00 -.428E+00   -.278E-02 0.233E-02 -.122E-03
   -.329E+02 0.192E+02 0.177E+02   0.310E+02 -.187E+02 -.172E+02   0.209E+01 -.544E+00 -.506E+00   -.504E-02 0.745E-02 0.162E-02
   -.335E+02 -.166E+02 0.179E+02   0.316E+02 0.161E+02 -.175E+02   0.204E+01 0.501E+00 -.430E+00   -.162E-02 -.854E-02 0.422E-02
   -.330E+02 0.165E+02 0.181E+02   0.311E+02 -.160E+02 -.176E+02   0.206E+01 -.540E+00 -.474E+00   -.802E-02 0.156E-01 0.636E-02
   -.328E+02 -.165E+02 0.180E+02   0.308E+02 0.160E+02 -.176E+02   0.204E+01 0.530E+00 -.462E+00   -.550E-03 -.851E-02 0.486E-02
   -.329E+02 0.164E+02 0.181E+02   0.309E+02 -.159E+02 -.177E+02   0.205E+01 -.537E+00 -.466E+00   -.118E-01 0.911E-02 0.303E-02
   -.330E+02 -.166E+02 0.181E+02   0.310E+02 0.161E+02 -.177E+02   0.206E+01 0.537E+00 -.474E+00   -.834E-02 -.133E-01 0.685E-02
   -.328E+02 0.164E+02 0.180E+02   0.309E+02 -.159E+02 -.176E+02   0.204E+01 -.531E+00 -.463E+00   -.333E-02 0.914E-02 0.519E-02
   -.328E+02 -.165E+02 0.181E+02   0.309E+02 0.160E+02 -.177E+02   0.205E+01 0.538E+00 -.467E+00   -.115E-01 -.971E-02 0.422E-02
   -.335E+02 0.165E+02 0.180E+02   0.316E+02 -.160E+02 -.176E+02   0.204E+01 -.489E+00 -.428E+00   -.196E-02 -.521E-02 -.102E-02
   -.329E+02 -.191E+02 0.177E+02   0.310E+02 0.186E+02 -.173E+02   0.209E+01 0.546E+00 -.505E+00   -.549E-02 -.769E-02 0.315E-03
   -.335E+02 0.167E+02 0.179E+02   0.316E+02 -.162E+02 -.175E+02   0.204E+01 -.500E+00 -.430E+00   -.388E-02 0.793E-02 0.477E-02
   -.330E+02 -.192E+02 0.179E+02   0.310E+02 0.187E+02 -.174E+02   0.208E+01 0.538E+00 -.508E+00   0.279E-02 0.358E-02 0.295E-02
   -.333E+02 0.168E+02 0.179E+02   0.314E+02 -.163E+02 -.175E+02   0.204E+01 -.490E+00 -.426E+00   -.325E-02 0.461E-03 0.418E-02
   -.331E+02 -.191E+02 0.178E+02   0.311E+02 0.186E+02 -.173E+02   0.210E+01 0.543E+00 -.511E+00   -.102E-01 -.144E-02 0.399E-02
   -.330E+02 0.192E+02 0.178E+02   0.310E+02 -.187E+02 -.174E+02   0.208E+01 -.537E+00 -.507E+00   0.233E-02 -.377E-02 0.107E-02
   -.334E+02 -.167E+02 0.179E+02   0.315E+02 0.162E+02 -.175E+02   0.204E+01 0.491E+00 -.427E+00   -.299E-02 -.186E-02 0.479E-02
   -.331E+02 0.191E+02 0.178E+02   0.311E+02 -.186E+02 -.174E+02   0.210E+01 -.544E+00 -.508E+00   -.102E-01 0.319E-02 0.308E-02
   -.335E+02 -.164E+02 0.180E+02   0.316E+02 0.160E+02 -.176E+02   0.205E+01 0.492E+00 -.429E+00   -.403E-02 0.124E-02 0.526E-03
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 -----------------------------------------------------------------------------------------------
   -.114E+03 -.386E-01 0.107E+03   -.406E-11 -.165E-11 0.117E-11   0.114E+03 0.454E-01 -.112E+03   -.458E+00 -.121E-01 0.624E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59017      3.62914      2.21348        -0.000118     -0.001287     -0.002468
      4.51193      1.76152      4.77680         0.001729      0.003039     -0.000204
      1.76701      3.62816      7.09974        -0.000271     -0.001694     -0.000782
      4.68867      1.76160      9.66328         0.000535      0.002772     -0.001311
      1.94455      3.62917     11.98627         0.000113     -0.003455      0.000290
      4.86624      1.76267     14.55040         0.000017      0.005642     -0.000402
      1.58532      9.01248      2.21530         0.003260     -0.003576      0.001300
      4.51152      7.15036      4.77362         0.003129      0.002311     -0.003098
      1.76233      9.01196      7.10272         0.002082      0.001687     -0.003072
      4.68937      7.15055      9.65899         0.002948      0.002669      0.000854
      1.93927      9.01255     11.98995         0.003081     -0.002766     -0.001941
      4.86636      7.15094     14.54633         0.002426     -0.001172     -0.002443
      1.58463     14.40159      2.21989         0.001578     -0.001838     -0.001010
      4.51693     12.53383      4.76999        -0.000100      0.003889      0.000000
      1.76223     14.40049      7.10698         0.000202     -0.004552     -0.000358
      4.69436     12.53384      9.65725        -0.000935      0.001694     -0.003020
      1.93955     14.40168     11.99335         0.001853     -0.002690     -0.000138
      4.87112     12.53480     14.54333         0.000374      0.000917     -0.000854
      7.26657      3.62913      2.44063        -0.000157     -0.001159     -0.002201
     10.18833      1.76152      5.00392         0.001282      0.003359      0.000012
      7.44343      3.62815      7.32692        -0.000256     -0.001602     -0.001115
     10.36507      1.76161      9.89045         0.000387      0.002900     -0.001032
      7.62093      3.62916     12.21338         0.000222     -0.003051      0.000197
     10.54262      1.76268     14.77752         0.000012      0.005682     -0.000158
      7.26174      9.01246      2.44243         0.003109     -0.002960      0.001260
     10.18794      7.15037      5.00068         0.003060      0.002392     -0.002195
      7.43876      9.01198      7.32983         0.001954      0.001454     -0.002635
     10.36578      7.15054      9.88618         0.002362      0.002210      0.000756
      7.61569      9.01259     12.21710         0.002372     -0.002947     -0.001970
     10.54274      7.15094     14.77345         0.002776     -0.001564     -0.002092
      7.26103     14.40155      2.44707         0.001201     -0.001867     -0.001012
     10.19335     12.53384      4.99715         0.000068      0.003255     -0.000096
      7.43863     14.40050      7.33413        -0.000304     -0.004471     -0.000956
     10.37075     12.53384      9.88434        -0.000466      0.001248     -0.002499
      7.61595     14.40170     12.22054         0.002188     -0.002456     -0.000117
     10.54752     12.53480     14.77050         0.000330      0.000899     -0.000917
      1.49387      3.73596      3.99283         0.000304      0.000102      0.000569
      1.58513      1.89188      1.83795         0.002184     -0.000924     -0.001967
      4.24251      1.64819      1.66828         0.001728     -0.000857      0.001693
      4.51559      3.49870      4.40221        -0.000933      0.005809     -0.008564
     11.34055      0.49717      4.61571         0.004217     -0.004154     -0.002828
      2.74732      4.89075      1.82742        -0.004876     -0.002391     -0.001643
      0.12892      4.22761      1.37737         0.000039     -0.003205     -0.001885
      3.04726      1.17871      3.93450        -0.003849     -0.004868      0.002490
      1.66896      3.73350      8.87944        -0.000564      0.002126     -0.006193
      1.76309      1.89087      6.72231         0.004995      0.008407     -0.000195
      4.42048      1.64671      6.55445         0.002216      0.000776      0.008814
      4.69062      3.49916      9.29037         0.000842      0.004054     -0.007351
     11.51682      0.49690      9.50076         0.000975     -0.000745     -0.000239
      2.92412      4.89063      6.71497        -0.008242     -0.007449      0.000476
      0.30528      4.22678      6.26384         0.005023     -0.005450      0.004210
      3.22334      1.17965      8.82094         0.002013     -0.002622      0.003314
      1.84797      3.73569     13.76579        -0.001983      0.000231      0.000777
      1.94091      1.89193     11.60998         0.001329      0.001889     -0.004129
      4.59838      1.64675     11.44109         0.001157     -0.001287      0.004839
      4.86941      3.50042     14.17602         0.003291     -0.004396     -0.003863
     11.69487      0.49791     14.38890         0.000130     -0.000999      0.000535
      3.10155      4.89096     11.60034        -0.003948     -0.001792     -0.002449
      0.48291      4.22713     11.15046        -0.001202     -0.002304      0.003771
      3.40118      1.18033     13.70771         0.003596     -0.002864      0.003744
      1.49033      9.11307      3.99449         0.003197     -0.000951      0.008253
      1.58421      7.27512      1.84140        -0.002040      0.000015     -0.007637
      4.23981      7.04965      1.66556         0.004817      0.002029      0.005186
      4.51083      8.88761      4.39850        -0.000794     -0.001319     -0.007361
     11.34521      5.88902      4.61417        -0.001520     -0.006099      0.000311
      2.74142     10.27482      1.82863         0.000192      0.008379      0.001420
      0.12471      9.61099      1.37763        -0.007457      0.002197      0.002164
      3.05215      6.55154      3.93395        -0.006308     -0.002322      0.005417
      1.66750      9.11329      8.88196         0.004695     -0.002500      0.005611
      1.75985      7.27426      6.72910        -0.000210      0.004680     -0.005509
      4.41576      7.04992      6.55267         0.004729      0.002910      0.010244
      4.68823      8.88781      9.28484        -0.001763      0.001733     -0.007723
     11.52199      5.88838      9.49957         0.000563     -0.007921      0.000621
      2.91969     10.27348      6.71589        -0.003279      0.005859      0.004536
      0.30283      9.61088      6.26321        -0.003024      0.000816      0.005161
      3.22884      6.55172      8.82140        -0.007567     -0.002109      0.002221
      1.84343      9.11295     13.76905         0.004523     -0.002645      0.009485
      1.93848      7.27527     11.61515        -0.000774      0.001681     -0.007569
      4.59431      7.04992     11.43813         0.003979      0.001343      0.009024
      4.86385      8.88863     14.17259        -0.000273     -0.004916     -0.005807
     11.70037      5.88966     14.38668        -0.003689     -0.005477      0.004960
      3.09635     10.27414     11.60347        -0.001636      0.005618      0.000655
      0.47976      9.61100     11.15031        -0.006568      0.002239      0.005055
      3.40694      6.55158     13.70690        -0.002474     -0.000750      0.005514
      1.49418     14.51623      3.99769         0.001268      0.001862      0.005037
      1.58669     12.66408      1.84683         0.001457     -0.004617     -0.006883
      4.24153     12.42935      1.66296        -0.000917     -0.001796     -0.004606
      4.51317     14.27107      4.39382         0.000932     -0.002037     -0.004292
     11.35036     11.27202      4.61126        -0.004039      0.002141     -0.002520
      2.73668     15.66619      1.83045        -0.000034     -0.000608     -0.000301
      0.11949     14.98388      1.37750         0.001293      0.002531      0.003255
      3.05534     11.93587      3.93411        -0.001362      0.002248      0.001764
      1.67015     14.51504      8.88484         0.001781      0.001355      0.002508
      1.76532     12.66278      6.73282         0.002921      0.003319     -0.004663
      4.42030     12.42735      6.54948        -0.002203     -0.000320      0.001187
      4.68922     14.27116      9.28181         0.002312     -0.000563     -0.002316
     11.52796     11.27218      9.49823        -0.005969      0.003306     -0.001630
      2.91463     15.66512      6.71833         0.000224      0.000023      0.000042
      0.29727     14.98311      6.26427         0.003079      0.002794      0.004598
      3.23310     11.93529      8.82107         0.001203      0.003674     -0.001291
      1.84804     14.51645     13.77100         0.003177     -0.000985      0.008426
      1.94332     12.66453     11.61866        -0.001893     -0.005779     -0.008540
      4.59803     12.42701     11.43664         0.000431      0.000105     -0.000179
      4.86719     14.27207     14.16619         0.004436     -0.006985     -0.000553
     11.70451     11.27228     14.38551        -0.007834      0.007494      0.000043
      3.09204     15.66583     11.60519         0.003968      0.003348     -0.003226
      0.47505     14.98501     11.15103        -0.003844      0.004261      0.003482
      3.40939     11.93633     13.70750         0.003822      0.004844      0.004467
      7.17029      3.73595      4.22000        -0.000076      0.000167      0.000525
      7.26150      1.89188      2.06513         0.001923     -0.000831     -0.002116
      9.91889      1.64816      1.89539         0.001202     -0.001053      0.001881
     10.19199      3.49870      4.62930        -0.001168      0.005511     -0.008694
      5.66416      0.49717      4.38859         0.004002     -0.004040     -0.002750
      8.42373      4.89073      2.05458        -0.004937     -0.002511     -0.001735
      5.80533      4.22761      1.60450         0.000143     -0.003197     -0.002063
      8.72364      1.17870      4.16163        -0.003668     -0.004766      0.003277
      7.34536      3.73351      9.10661        -0.000372      0.002070     -0.005975
      7.43948      1.89088      6.94948         0.004929      0.008132     -0.000176
     10.09688      1.64673      6.78158         0.001924      0.000682      0.008641
     10.36702      3.49916      9.51752         0.001119      0.004375     -0.007230
      5.84042      0.49688      9.27359         0.000657     -0.000280     -0.000313
      8.60054      4.89060      6.94211        -0.008139     -0.006580      0.000685
      5.98172      4.22678      6.49103         0.004721     -0.005419      0.003746
      8.89976      1.17967      9.04807         0.001867     -0.002614      0.003284
      7.52438      3.73569     13.99291        -0.002086      0.000201      0.000732
      7.61730      1.89193     11.83706         0.001231      0.001941     -0.004043
     10.27478      1.64678     11.66827         0.000462     -0.001585      0.005184
     10.54580      3.50042     14.40316         0.003404     -0.004297     -0.003785
      6.01852      0.49791     14.16183        -0.000062     -0.000497      0.000401
      8.77793      4.89098     11.82748        -0.004320     -0.002397     -0.002617
      6.15928      4.22715     11.37759        -0.000888     -0.002396      0.004254
      9.07751      1.18040     13.93488         0.003425     -0.002954      0.003776
      7.16673      9.11307      4.22162         0.003042     -0.000892      0.008459
      7.26059      7.27512      2.06852        -0.001786     -0.000626     -0.007621
      9.91620      7.04965      1.89270         0.004640      0.001962      0.005074
     10.18725      8.88761      4.62563        -0.000880     -0.000693     -0.007592
      5.66883      5.88901      4.38708        -0.001919     -0.005311      0.000360
      8.41784     10.27479      2.05580         0.000273      0.008735      0.001413
      5.80113      9.61102      1.60479        -0.007355      0.002274      0.002023
      8.72854      6.55158      4.16108        -0.006558     -0.002419      0.005071
      7.34389      9.11329      9.10909         0.005049     -0.002498      0.005194
      7.43625      7.27429      6.95624         0.000017      0.004347     -0.005577
     10.09219      7.04993      6.77977         0.004337      0.002782      0.009988
     10.36464      8.88778      9.51201        -0.001613      0.001743     -0.007688
      5.84557      5.88838      9.27241         0.000669     -0.007974      0.000596
      8.59610     10.27349      6.94302        -0.003100      0.005875      0.004468
      5.97924      9.61090      6.49033        -0.003040      0.000878      0.005351
      8.90525      6.55172      9.04852        -0.007163     -0.002025      0.002346
      7.51984      9.11296     13.99619         0.004472     -0.002547      0.009513
      7.61487      7.27530     11.84233        -0.000625      0.001579     -0.007574
     10.27072      7.04991     11.66535         0.003598      0.001261      0.008942
     10.54025      8.88862     14.39969        -0.000043     -0.004573     -0.005765
      6.02398      5.88967     14.15953        -0.003517     -0.005982      0.005013
      8.77272     10.27420     11.83061        -0.001216      0.005660      0.000358
      6.15615      9.61098     11.37744        -0.006274      0.002222      0.005106
      9.08331      6.55155     13.93409        -0.002431     -0.000653      0.005137
      7.17056     14.51620      4.22488         0.001260      0.001968      0.004889
      7.26307     12.66403      2.07405         0.001484     -0.004552     -0.006953
      9.91791     12.42938      1.89014        -0.000940     -0.001878     -0.004693
     10.18959     14.27106      4.62096         0.000765     -0.001906     -0.004400
      5.67393     11.27203      4.38408        -0.003670      0.000990     -0.002305
      8.41303     15.66617      2.05760         0.000041     -0.000185     -0.000206
      5.79585     14.98383      1.60470         0.001506      0.002402      0.002759
      8.73178     11.93583      4.16126        -0.001229      0.002318      0.002971
      7.34654     14.51506      9.11198         0.001973      0.001127      0.002551
      7.44173     12.66278      6.95994         0.002973      0.003399     -0.004495
     10.09670     12.42737      6.77664        -0.001659     -0.000277      0.000748
     10.36562     14.27117      9.50888         0.002413     -0.000365     -0.002300
      5.85157     11.27222      9.27111        -0.005567      0.002379     -0.001466
      8.59102     15.66514      6.94547         0.000078     -0.000138     -0.000023
      5.97364     14.98310      6.49143         0.003530      0.002619      0.005517
      8.90947     11.93530      9.04820         0.001157      0.003555     -0.001262
      7.52446     14.51646     13.99820         0.003417     -0.001282      0.008116
      7.61974     12.66455     11.84586        -0.002018     -0.005681     -0.008715
     10.27447     12.42706     11.66377         0.000171     -0.000010     -0.000461
     10.54357     14.27206     14.39334         0.004521     -0.007050     -0.000446
      6.02809     11.27228     14.15835        -0.007781      0.007591      0.000021
      8.76846     15.66584     11.83237         0.003703      0.003223     -0.003014
      6.15148     14.98505     11.37818        -0.004057      0.004000      0.003482
      9.08581     11.93630     13.93464         0.003892      0.005082      0.004811
     11.49251      4.35849      5.12045        -0.001105      0.003858      0.004821
      2.88308      1.03296      2.33844         0.001915      0.004059     -0.001420
     11.66872      4.35826     10.00724        -0.000544     -0.000225     -0.000142
      3.06076      1.03248      7.22482        -0.004132     -0.000245     -0.003575
     11.84729      4.35926     14.89395        -0.003176      0.003696     -0.000988
      3.23839      1.03312     12.11161         0.000225      0.003051      0.002834
     11.49048      9.74191      5.12017         0.001366     -0.000785     -0.002104
      2.88714      6.42075      2.33669         0.000827      0.001207     -0.001411
     11.66759      9.74213     10.00735         0.000995     -0.000828     -0.001367
      3.06336      6.42074      7.22416        -0.000772     -0.004906     -0.003935
     11.84379      9.74219     14.89470        -0.000946      0.003865     -0.003649
      3.24177      6.42098     12.10956        -0.000717     -0.001166     -0.000322
     11.48701     15.12996      5.12250         0.001378     -0.001813      0.001033
      2.88835     11.80488      2.33654        -0.000989     -0.001330      0.000278
     11.66349     15.13028     10.00927         0.001476     -0.003187     -0.003699
      3.06679     11.80381      7.22334        -0.002854     -0.003917     -0.000222
     11.84115     15.13062     14.89570        -0.003789      0.001662     -0.004022
      3.24372     11.80461     12.10986        -0.000867     -0.004044      0.003772
      5.81612      4.35850      4.89335        -0.000873      0.003246      0.004977
      8.55943      1.03295      2.56560         0.002839      0.003759     -0.002474
      5.99230      4.35827      9.78010        -0.000447      0.000093     -0.000217
      8.73715      1.03249      7.45197        -0.003638      0.000211     -0.003842
      6.17090      4.35926     14.66680        -0.003209      0.003838     -0.000687
      8.91474      1.03314     12.33880         0.001417      0.003179      0.001618
      5.81406      9.74190      4.89302         0.001600     -0.000042     -0.002652
      8.56352      6.42074      2.56382         0.001044      0.001473     -0.001333
      5.99119      9.74213      9.78019         0.000704     -0.000420     -0.001025
      8.73978      6.42075      7.45127        -0.000561     -0.005119     -0.003906
      6.16739      9.74220     14.66757        -0.000714      0.003680     -0.003384
      8.91813      6.42098     12.33673        -0.001198     -0.000083      0.001197
      5.81060     15.12996      4.89540         0.001043     -0.001861      0.000529
      8.56476     11.80486      2.56373        -0.001129     -0.001656     -0.000637
      5.98710     15.13028      9.78215         0.001196     -0.003156     -0.003690
      8.74320     11.80382      7.45048        -0.003358     -0.004080     -0.000084
      6.16476     15.13061     14.66859        -0.003864      0.001701     -0.003173
      8.92017     11.80465     12.33699        -0.000986     -0.003942      0.003751
 -----------------------------------------------------------------------------------
    total drift:                               -0.111061     -0.005384     -4.333855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15856783 eV

  energy  without entropy=    -2068.15856783  energy(sigma->0) =    -2068.15856783

 d Force = 0.4127781E-03[ 0.167E-03, 0.659E-03]  d Energy = 0.5821130E-03-0.169E-03
 d Force =-0.1853999E+01[-0.186E+01,-0.185E+01]  d Ewald  =-0.1765854E+01-0.881E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8715: real time      2.8731


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000582  1 .order   -0.000508   -0.000764   -0.000253
  (g-gl).g = 0.926E-03      g.g   = 0.184E-02  gl.gl    = 0.302E-02
 g(Force)  = 0.166E-02   g(Stress)= 0.174E-03 ortho     = 0.252E-04
 gamma     =   0.30704
 trial     =   0.41401
 opt step  =   0.61933  (harmonic =   0.61933) maximal distance =0.00052577
 next E    = -2068.158557   (d E  =  -0.00057)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0444: real time      0.1050
    FEWALD:  cpu time      0.0107: real time      0.0107
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23603.84 KBytes
  max/ min on nodes  :       5901.12       5900.77

    ORTHCH:  cpu time      1.0399: real time      1.0409
     LOOP+:  cpu time     61.3862: real time     61.5363


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1104: real time      1.1110
    SETDIJ:  cpu time      1.7438: real time      1.7448
     EDDAV:  cpu time     14.5405: real time     14.5494
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.3979: real time      0.3980
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.7955: real time     17.8060

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.2727069E-03  (-0.2333135E-02)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.4139352 magnetization     100.9478818

 Broyden mixing:
  rms(total) = 0.12867E-01    rms(broyden)= 0.12819E-01
  rms(prec ) = 0.13100E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.76614647
  Ewald energy   TEWEN  =    -59969.50740620
  -Hartree energ DENC   =    -29196.45035539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.42415252
  PAW double counting   =    190243.37278749  -191118.38821421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.67793741
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15879216 eV

  energy without entropy =    -2068.15879216  energy(sigma->0) =    -2068.15879216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1245: real time      1.1385
    SETDIJ:  cpu time      1.7533: real time      1.7542
    EDDIAG:  cpu time      2.5352: real time      2.5373
  RMM-DIIS:  cpu time      8.2353: real time      8.2423
    ORTHCH:  cpu time      0.8183: real time      0.8190
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     14.4671: real time     14.4917

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) : 0.3617864E-04  (-0.5664565E-04)
 number of electron    1296.0000024 magnetization     144.0000019
 augmentation part      230.4139352 magnetization     100.9478818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3255.76614647
  Ewald energy   TEWEN  =    -59969.50740620
  -Hartree energ DENC   =    -29196.36086733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.40405546
  PAW double counting   =    190227.63094674  -191102.71223249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7963.68143320
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15875598 eV

  energy without entropy =    -2068.15875598  energy(sigma->0) =    -2068.15875598


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7265       2 -54.7282       3 -54.7260       4 -54.7298       5 -54.7261
       6 -54.7283       7 -54.7227       8 -54.7223       9 -54.7230      10 -54.7228
      11 -54.7223      12 -54.7229      13 -54.7301      14 -54.7263      15 -54.7284
      16 -54.7266      17 -54.7288      18 -54.7266      19 -54.7266      20 -54.7283
      21 -54.7259      22 -54.7297      23 -54.7263      24 -54.7282      25 -54.7226
      26 -54.7221      27 -54.7231      28 -54.7228      29 -54.7222      30 -54.7228
      31 -54.7299      32 -54.7267      33 -54.7285      34 -54.7267      35 -54.7289
      36 -54.7266      37 -76.9998      38 -76.9844      39 -77.0095      40 -76.9774
      41 -77.2769      42 -77.2689      43 -76.9129      44 -76.9119      45 -76.9991
      46 -76.9834      47 -77.0101      48 -76.9784      49 -77.2756      50 -77.2689
      51 -76.9126      52 -76.9125      53 -76.9994      54 -76.9834      55 -77.0108
      56 -76.9760      57 -77.2766      58 -77.2697      59 -76.9133      60 -76.9118
      61 -77.0018      62 -76.9787      63 -77.0010      64 -76.9786      65 -77.2639
      66 -77.2649      67 -76.9097      68 -76.9083      69 -77.0012      70 -76.9792
      71 -77.0018      72 -76.9793      73 -77.2649      74 -77.2632      75 -76.9097
      76 -76.9096      77 -77.0017      78 -76.9786      79 -77.0020      80 -76.9789
      81 -77.2632      82 -77.2637      83 -76.9087      84 -76.9096      85 -77.0108
      86 -76.9790      87 -76.9996      88 -76.9834      89 -77.2698      90 -77.2753
      91 -76.9126      92 -76.9135      93 -77.0097      94 -76.9764      95 -76.9995
      96 -76.9845      97 -77.2690      98 -77.2762      99 -76.9118     100 -76.9127
     101 -77.0105     102 -76.9779     103 -77.0000     104 -76.9842     105 -77.2690
     106 -77.2772     107 -76.9122     108 -76.9128     109 -76.9997     110 -76.9844
     111 -77.0094     112 -76.9774     113 -77.2765     114 -77.2689     115 -76.9130
     116 -76.9119     117 -76.9990     118 -76.9833     119 -77.0101     120 -76.9783
     121 -77.2757     122 -77.2688     123 -76.9125     124 -76.9125     125 -76.9995
     126 -76.9836     127 -77.0107     128 -76.9760     129 -77.2765     130 -77.2697
     131 -76.9133     132 -76.9117     133 -77.0018     134 -76.9788     135 -77.0010
     136 -76.9783     137 -77.2639     138 -77.2647     139 -76.9095     140 -76.9084
     141 -77.0013     142 -76.9793     143 -77.0016     144 -76.9793     145 -77.2649
     146 -77.2633     147 -76.9098     148 -76.9096     149 -77.0017     150 -76.9785
     151 -77.0021     152 -76.9790     153 -77.2634     154 -77.2638     155 -76.9086
     156 -76.9096     157 -77.0106     158 -76.9788     159 -76.9996     160 -76.9839
     161 -77.2698     162 -77.2753     163 -76.9125     164 -76.9137     165 -77.0099
     166 -76.9766     167 -76.9998     168 -76.9848     169 -77.2691     170 -77.2763
     171 -76.9115     172 -76.9129     173 -77.0105     174 -76.9779     175 -77.0000
     176 -76.9842     177 -77.2689     178 -77.2772     179 -76.9123     180 -76.9129
     181 -89.9458     182 -89.9524     183 -89.9463     184 -89.9527     185 -89.9463
     186 -89.9526     187 -89.9477     188 -89.9470     189 -89.9474     190 -89.9473
     191 -89.9475     192 -89.9476     193 -89.9525     194 -89.9470     195 -89.9526
     196 -89.9465     197 -89.9529     198 -89.9460     199 -89.9458     200 -89.9523
     201 -89.9463     202 -89.9527     203 -89.9464     204 -89.9526     205 -89.9478
     206 -89.9471     207 -89.9474     208 -89.9474     209 -89.9474     210 -89.9477
     211 -89.9523     212 -89.9469     213 -89.9525     214 -89.9466     215 -89.9529
     216 -89.9460



 E-fermi :   1.2049     XC(G=0): -10.2922     alpha+bet : -9.3063

 Fermi energy:         1.2048782678

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7212      1.00000
      2     -19.5704      1.00000
      3     -19.5657      1.00000
      4     -19.5507      1.00000
      5     -19.5500      1.00000
      6     -19.4764      1.00000
      7     -19.4763      1.00000
      8     -19.4259      1.00000
      9     -19.4257      1.00000
     10     -19.4215      1.00000
     11     -19.4206      1.00000
     12     -19.4195      1.00000
     13     -19.4195      1.00000
     14     -19.4037      1.00000
     15     -19.4036      1.00000
     16     -19.3986      1.00000
     17     -19.3985      1.00000
     18     -19.3595      1.00000
     19     -19.3594      1.00000
     20     -19.3359      1.00000
     21     -19.3358      1.00000
     22     -19.3299      1.00000
     23     -19.3299      1.00000
     24     -19.2985      1.00000
     25     -19.2984      1.00000
     26     -19.2943      1.00000
     27     -19.2942      1.00000
     28     -19.2787      1.00000
     29     -19.2740      1.00000
     30     -19.2739      1.00000
     31     -19.2731      1.00000
     32     -19.2579      1.00000
     33     -19.2578      1.00000
     34     -19.2537      1.00000
     35     -19.2529      1.00000
     36     -19.2093      1.00000
     37     -18.3829      1.00000
     38     -18.3794      1.00000
     39     -18.3787      1.00000
     40     -18.3785      1.00000
     41     -18.3768      1.00000
     42     -18.3761      1.00000
     43     -18.3147      1.00000
     44     -18.3108      1.00000
     45     -18.3107      1.00000
     46     -18.3060      1.00000
     47     -18.3060      1.00000
     48     -18.3039      1.00000
     49     -18.3039      1.00000
     50     -18.2991      1.00000
     51     -18.2990      1.00000
     52     -18.2816      1.00000
     53     -18.2816      1.00000
     54     -18.2792      1.00000
     55     -18.2792      1.00000
     56     -18.2673      1.00000
     57     -18.2667      1.00000
     58     -18.2418      1.00000
     59     -18.2417      1.00000
     60     -18.2319      1.00000
     61     -18.2310      1.00000
     62     -18.2309      1.00000
     63     -18.2304      1.00000
     64     -18.1902      1.00000
     65     -18.1902      1.00000
     66     -18.1687      1.00000
     67     -18.1687      1.00000
     68     -18.1336      1.00000
     69     -18.1327      1.00000
     70     -18.1031      1.00000
     71     -18.1026      1.00000
     72     -18.0994      1.00000
     73     -18.0993      1.00000
     74     -18.0759      1.00000
     75     -18.0758      1.00000
     76     -18.0756      1.00000
     77     -18.0755      1.00000
     78     -18.0632      1.00000
     79     -18.0472      1.00000
     80     -18.0401      1.00000
     81     -18.0397      1.00000
     82     -18.0321      1.00000
     83     -18.0321      1.00000
     84     -18.0292      1.00000
     85     -18.0271      1.00000
     86     -18.0215      1.00000
     87     -18.0207      1.00000
     88     -18.0184      1.00000
     89     -18.0182      1.00000
     90     -18.0129      1.00000
     91     -18.0128      1.00000
     92     -18.0109      1.00000
     93     -18.0108      1.00000
     94     -18.0080      1.00000
     95     -18.0079      1.00000
     96     -18.0028      1.00000
     97     -18.0025      1.00000
     98     -17.9981      1.00000
     99     -17.9980      1.00000
    100     -17.9978      1.00000
    101     -17.9975      1.00000
    102     -17.9962      1.00000
    103     -17.9901      1.00000
    104     -17.9901      1.00000
    105     -17.9874      1.00000
    106     -17.9872      1.00000
    107     -17.9866      1.00000
    108     -17.9864      1.00000
    109     -17.9838      1.00000
    110     -17.9837      1.00000
    111     -17.9828      1.00000
    112     -17.9827      1.00000
    113     -17.9710      1.00000
    114     -17.9682      1.00000
    115     -17.9637      1.00000
    116     -17.9634      1.00000
    117     -17.9630      1.00000
    118     -17.9625      1.00000
    119     -17.9451      1.00000
    120     -17.9450      1.00000
    121     -17.9422      1.00000
    122     -17.9421      1.00000
    123     -17.9414      1.00000
    124     -17.9406      1.00000
    125     -17.9367      1.00000
    126     -17.9366      1.00000
    127     -17.9344      1.00000
    128     -17.9336      1.00000
    129     -17.9321      1.00000
    130     -17.9319      1.00000
    131     -17.9319      1.00000
    132     -17.9318      1.00000
    133     -17.9219      1.00000
    134     -17.9209      1.00000
    135     -17.9171      1.00000
    136     -17.9123      1.00000
    137     -17.9122      1.00000
    138     -17.9115      1.00000
    139     -17.9114      1.00000
    140     -17.9062      1.00000
    141     -17.9061      1.00000
    142     -17.9007      1.00000
    143     -17.9002      1.00000
    144     -17.8660      1.00000
    145      -6.9121      1.00000
    146      -6.9115      1.00000
    147      -6.8538      1.00000
    148      -6.8536      1.00000
    149      -6.8525      1.00000
    150      -6.8490      1.00000
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    152      -6.7935      1.00000
    153      -6.7929      1.00000
    154      -6.7925      1.00000
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    156      -6.7603      1.00000
    157      -6.7602      1.00000
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    160      -6.7423      1.00000
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    167      -6.7241      1.00000
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    171      -6.6906      1.00000
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    175      -6.6038      1.00000
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    180      -6.5936      1.00000
    181      -5.7153      1.00000
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    183      -5.7133      1.00000
    184      -5.7132      1.00000
    185      -5.6377      1.00000
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    189      -5.5830      1.00000
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    191      -5.5509      1.00000
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    193      -5.5042      1.00000
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    195      -5.4982      1.00000
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    197      -5.4940      1.00000
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    200      -5.4872      1.00000
    201      -5.4599      1.00000
    202      -5.4598      1.00000
    203      -5.4541      1.00000
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    205      -5.4509      1.00000
    206      -5.4509      1.00000
    207      -5.4504      1.00000
    208      -5.4499      1.00000
    209      -5.4491      1.00000
    210      -5.4482      1.00000
    211      -5.4477      1.00000
    212      -5.4443      1.00000
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    214      -5.4295      1.00000
    215      -5.4294      1.00000
    216      -5.4294      1.00000
    217      -5.4292      1.00000
    218      -5.4270      1.00000
    219      -5.4269      1.00000
    220      -5.3989      1.00000
    221      -5.3864      1.00000
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    225      -5.3581      1.00000
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    227      -5.3315      1.00000
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    236      -5.2110      1.00000
    237      -5.2102      1.00000
    238      -5.1974      1.00000
    239      -5.1974      1.00000
    240      -5.1947      1.00000
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    253      -5.0763      1.00000
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    256      -5.0519      1.00000
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    259      -5.0213      1.00000
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    261      -5.0005      1.00000
    262      -5.0004      1.00000
    263      -4.9937      1.00000
    264      -4.9898      1.00000
    265      -4.9898      1.00000
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    896      12.2631      0.00000
 Fermi energy:         1.2048782678

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4846      1.00000
      2     -19.3301      1.00000
      3     -19.3245      1.00000
      4     -19.3118      1.00000
      5     -19.3113      1.00000
      6     -19.2336      1.00000
      7     -19.2336      1.00000
      8     -19.1829      1.00000
      9     -19.1827      1.00000
     10     -19.1789      1.00000
     11     -19.1788      1.00000
     12     -19.1775      1.00000
     13     -19.1766      1.00000
     14     -19.1548      1.00000
     15     -19.1547      1.00000
     16     -19.1487      1.00000
     17     -19.1486      1.00000
     18     -19.1175      1.00000
     19     -19.1175      1.00000
     20     -19.0894      1.00000
     21     -19.0893      1.00000
     22     -19.0822      1.00000
     23     -19.0822      1.00000
     24     -19.0500      1.00000
     25     -19.0499      1.00000
     26     -19.0446      1.00000
     27     -19.0446      1.00000
     28     -19.0274      1.00000
     29     -19.0269      1.00000
     30     -19.0149      1.00000
     31     -19.0083      1.00000
     32     -19.0024      1.00000
     33     -19.0022      1.00000
     34     -18.9967      1.00000
     35     -18.9958      1.00000
     36     -18.9541      1.00000
     37     -18.2071      1.00000
     38     -18.2032      1.00000
     39     -18.1749      1.00000
     40     -18.1742      1.00000
     41     -18.1720      1.00000
     42     -18.1714      1.00000
     43     -18.0917      1.00000
     44     -18.0916      1.00000
     45     -18.0872      1.00000
     46     -18.0863      1.00000
     47     -18.0862      1.00000
     48     -18.0831      1.00000
     49     -18.0830      1.00000
     50     -18.0784      1.00000
     51     -18.0784      1.00000
     52     -18.0644      1.00000
     53     -18.0643      1.00000
     54     -18.0615      1.00000
     55     -18.0614      1.00000
     56     -18.0187      1.00000
     57     -18.0183      1.00000
     58     -17.9956      1.00000
     59     -17.9949      1.00000
     60     -17.9932      1.00000
     61     -17.9928      1.00000
     62     -17.9821      1.00000
     63     -17.9820      1.00000
     64     -17.9435      1.00000
     65     -17.9434      1.00000
     66     -17.9227      1.00000
     67     -17.9226      1.00000
     68     -17.8958      1.00000
     69     -17.8921      1.00000
     70     -17.8865      1.00000
     71     -17.8860      1.00000
     72     -17.8631      1.00000
     73     -17.8331      1.00000
     74     -17.8331      1.00000
     75     -17.7770      1.00000
     76     -17.7769      1.00000
     77     -17.7756      1.00000
     78     -17.7756      1.00000
     79     -17.7660      1.00000
     80     -17.7614      1.00000
     81     -17.7607      1.00000
     82     -17.7563      1.00000
     83     -17.7537      1.00000
     84     -17.7525      1.00000
     85     -17.7524      1.00000
     86     -17.7378      1.00000
     87     -17.7378      1.00000
     88     -17.7349      1.00000
     89     -17.7341      1.00000
     90     -17.7309      1.00000
     91     -17.7307      1.00000
     92     -17.7129      1.00000
     93     -17.7128      1.00000
     94     -17.7087      1.00000
     95     -17.7087      1.00000
     96     -17.6906      1.00000
     97     -17.6905      1.00000
     98     -17.6853      1.00000
     99     -17.6851      1.00000
    100     -17.6807      1.00000
    101     -17.6805      1.00000
    102     -17.6751      1.00000
    103     -17.6746      1.00000
    104     -17.6746      1.00000
    105     -17.6745      1.00000
    106     -17.6682      1.00000
    107     -17.6679      1.00000
    108     -17.6609      1.00000
    109     -17.6564      1.00000
    110     -17.6563      1.00000
    111     -17.6548      1.00000
    112     -17.6547      1.00000
    113     -17.6423      1.00000
    114     -17.6421      1.00000
    115     -17.6411      1.00000
    116     -17.6406      1.00000
    117     -17.6283      1.00000
    118     -17.6273      1.00000
    119     -17.6170      1.00000
    120     -17.6169      1.00000
    121     -17.6142      1.00000
    122     -17.6137      1.00000
    123     -17.6136      1.00000
    124     -17.6134      1.00000
    125     -17.6116      1.00000
    126     -17.6115      1.00000
    127     -17.6086      1.00000
    128     -17.6080      1.00000
    129     -17.6063      1.00000
    130     -17.6061      1.00000
    131     -17.6023      1.00000
    132     -17.6007      1.00000
    133     -17.5971      1.00000
    134     -17.5945      1.00000
    135     -17.5945      1.00000
    136     -17.5728      1.00000
    137     -17.5726      1.00000
    138     -17.5711      1.00000
    139     -17.5710      1.00000
    140     -17.5654      1.00000
    141     -17.5654      1.00000
    142     -17.5499      1.00000
    143     -17.5495      1.00000
    144     -17.5135      1.00000
    145      -6.3606      1.00000
    146      -6.3601      1.00000
    147      -6.3161      1.00000
    148      -6.2591      1.00000
    149      -6.2585      1.00000
    150      -6.2307      1.00000
    151      -6.2307      1.00000
    152      -6.2076      1.00000
    153      -6.2075      1.00000
    154      -6.1694      1.00000
    155      -6.1689      1.00000
    156      -6.1686      1.00000
    157      -6.1654      1.00000
    158      -6.1648      1.00000
    159      -6.1378      1.00000
    160      -6.1378      1.00000
    161      -6.1203      1.00000
    162      -6.1156      1.00000
    163      -6.1114      1.00000
    164      -6.1111      1.00000
    165      -6.1057      1.00000
    166      -6.1051      1.00000
    167      -6.0645      1.00000
    168      -6.0644      1.00000
    169      -6.0612      1.00000
    170      -6.0611      1.00000
    171      -6.0444      1.00000
    172      -6.0363      1.00000
    173      -6.0362      1.00000
    174      -6.0354      1.00000
    175      -6.0303      1.00000
    176      -6.0302      1.00000
    177      -5.9760      1.00000
    178      -5.9759      1.00000
    179      -5.9690      1.00000
    180      -5.9690      1.00000
    181      -4.8998      1.00000
    182      -4.8356      1.00000
    183      -4.8305      1.00000
    184      -4.7430      1.00000
    185      -4.7429      1.00000
    186      -4.7194      1.00000
    187      -4.7188      1.00000
    188      -4.7162      1.00000
    189      -4.7161      1.00000
    190      -4.7160      1.00000
    191      -4.7152      1.00000
    192      -4.7150      1.00000
    193      -4.7149      1.00000
    194      -4.7018      1.00000
    195      -4.7017      1.00000
    196      -4.6960      1.00000
    197      -4.6960      1.00000
    198      -4.6502      1.00000
    199      -4.6500      1.00000
    200      -4.6279      1.00000
    201      -4.6251      1.00000
    202      -4.6251      1.00000
    203      -4.6248      1.00000
    204      -4.5785      1.00000
    205      -4.5783      1.00000
    206      -4.5774      1.00000
    207      -4.5769      1.00000
    208      -4.5719      1.00000
    209      -4.5718      1.00000
    210      -4.5716      1.00000
    211      -4.5716      1.00000
    212      -4.5574      1.00000
    213      -4.5479      1.00000
    214      -4.5478      1.00000
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    814      11.0954      0.00000
    815      11.1102      0.00000
    816      11.1165      0.00000
    817      11.1449      0.00000
    818      11.1451      0.00000
    819      11.2685      0.00000
    820      11.2694      0.00000
    821      11.2847      0.00000
    822      11.2855      0.00000
    823      11.3040      0.00000
    824      11.3319      0.00000
    825      11.3320      0.00000
    826      11.3780      0.00000
    827      11.3782      0.00000
    828      11.3807      0.00000
    829      11.3807      0.00000
    830      11.3874      0.00000
    831      11.3875      0.00000
    832      11.4266      0.00000
    833      11.4275      0.00000
    834      11.4343      0.00000
    835      11.4350      0.00000
    836      11.5622      0.00000
    837      11.5623      0.00000
    838      11.5914      0.00000
    839      11.5979      0.00000
    840      11.6427      0.00000
    841      11.6428      0.00000
    842      11.6466      0.00000
    843      11.6467      0.00000
    844      11.6698      0.00000
    845      11.6699      0.00000
    846      11.6761      0.00000
    847      11.6766      0.00000
    848      11.6769      0.00000
    849      11.6777      0.00000
    850      11.7339      0.00000
    851      11.7340      0.00000
    852      11.7518      0.00000
    853      11.7524      0.00000
    854      11.7914      0.00000
    855      11.7916      0.00000
    856      11.7928      0.00000
    857      11.7948      0.00000
    858      11.7948      0.00000
    859      11.8204      0.00000
    860      11.8287      0.00000
    861      11.8521      0.00000
    862      11.8525      0.00000
    863      11.8585      0.00000
    864      11.8588      0.00000
    865      11.8632      0.00000
    866      11.8636      0.00000
    867      11.9188      0.00000
    868      11.9193      0.00000
    869      11.9259      0.00000
    870      11.9262      0.00000
    871      11.9931      0.00000
    872      12.0000      0.00000
    873      12.0005      0.00000
    874      12.0391      0.00000
    875      12.0474      0.00000
    876      12.1903      0.00000
    877      12.2142      0.00000
    878      12.2150      0.00000
    879      12.2200      0.00000
    880      12.2200      0.00000
    881      12.2222      0.00000
    882      12.2222      0.00000
    883      12.2280      0.00000
    884      12.2296      0.00000
    885      12.2777      0.00000
    886      12.2778      0.00000
    887      12.4067      0.00000
    888      12.4896      0.00000
    889      12.4896      0.00000
    890      12.5154      0.00000
    891      12.5160      0.00000
    892      12.5473      0.00000
    893      12.5493      0.00000
    894      12.5541      0.00000
    895      12.5564      0.00000
    896      12.6158      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.691  -0.065  -0.100  -0.048  -0.150 -11.082  -0.063  -0.097
 -0.065 -10.966   0.035  -0.123  -0.025  -0.063 -11.347   0.034
 -0.100   0.035 -10.509   0.040   0.140  -0.097   0.034 -10.905
 -0.048  -0.123   0.040 -10.715   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.657  -0.145  -0.024   0.135
-11.082  -0.063  -0.097  -0.047  -0.145 -11.435  -0.061  -0.093
 -0.063 -11.347   0.034  -0.119  -0.024  -0.061 -11.691   0.033
 -0.097   0.034 -10.905   0.039   0.135  -0.093   0.033 -11.263
 -0.047  -0.119   0.039 -11.105   0.049  -0.046  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.049  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.023   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.030   0.008
  0.010   0.010   0.063  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.703   0.028   0.222   0.105   0.095  -8.199   0.028   0.215
  0.028  -7.552  -0.031   0.004   0.024   0.028  -8.053  -0.030
  0.222  -0.031  -7.889  -0.008  -0.235   0.215  -0.030  -8.380
  0.105   0.004  -0.008  -7.597  -0.126   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.126  -7.713   0.092   0.024  -0.227
 -8.199   0.028   0.215   0.102   0.092  -8.654   0.027   0.207
  0.028  -8.053  -0.030   0.004   0.024   0.027  -8.512  -0.029
  0.215  -0.030  -8.380  -0.007  -0.227   0.207  -0.029  -8.829
  0.102   0.004  -0.007  -8.097  -0.121   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.121  -8.209   0.089   0.023  -0.220
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.043   0.032   0.003  -0.007  -0.010  -0.039
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.047  -0.014   0.033  -0.009
 -0.010  -0.013  -0.056   0.040   0.003  -0.009  -0.012  -0.051
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.968  -0.292   2.058  -1.578   1.819  -9.314   0.350  -1.313   1.889  -1.204  -0.688   0.114  -0.709  -0.182  -0.976   0.108
 -0.292  10.845   0.348   0.034  -1.921   0.348  -8.539  -0.404   0.039   2.001   0.188  -0.036   0.789  -0.289  -0.032  -0.116
  2.058   0.348   9.203  -2.112  -2.461  -1.311  -0.405  -8.257   1.801   1.630   0.092  -0.065   0.004  -1.301  -0.125   0.011
 -1.578   0.034  -2.112  10.103   0.552   1.891   0.036   1.798  -8.007  -0.837  -0.494   0.046   0.034   0.517   0.745  -0.007
  1.819  -1.921  -2.461   0.552   9.922  -1.205   1.999   1.635  -0.834  -8.390   0.708  -0.077  -1.038   0.223   0.262   0.164
 -9.314   0.348  -1.311   1.891  -1.205   8.927  -0.415   0.647  -2.202   0.689   0.736  -0.141   0.724   0.166   1.079  -0.107
  0.350  -8.539  -0.405   0.036   1.999  -0.415   7.553   0.470  -0.115  -2.095  -0.194   0.043  -0.824   0.310   0.045   0.130
 -1.313  -0.404  -8.257   1.798   1.635   0.647   0.470   8.497  -1.574  -0.882  -0.106   0.062   0.025   1.423   0.033  -0.013
  1.889   0.039   1.801  -8.007  -0.834  -2.202  -0.115  -1.574   7.205   1.127   0.537  -0.073  -0.021  -0.548  -0.806   0.003
 -1.204   2.001   1.630  -0.837  -8.390   0.689  -2.095  -0.882   1.127   8.095  -0.808   0.114   1.103  -0.196  -0.353  -0.183
 -0.688   0.188   0.092  -0.494   0.708   0.736  -0.194  -0.106   0.537  -0.808   3.302  -0.617   0.080   0.038  -0.070  -0.017
  0.114  -0.036  -0.065   0.046  -0.077  -0.141   0.043   0.062  -0.073   0.114  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.709   0.789   0.004   0.034  -1.038   0.724  -0.824   0.025  -0.021   1.103   0.080  -0.018   0.625  -0.023   0.074  -0.103
 -0.182  -0.289  -1.301   0.517   0.223   0.166   0.310   1.423  -0.548  -0.196   0.038  -0.004  -0.023   0.511   0.065   0.004
 -0.976  -0.032  -0.125   0.745   0.262   1.079   0.045   0.033  -0.806  -0.353  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.138   0.070   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.689  -0.024   2.711  -0.246   2.500  -5.101   0.047  -2.089   0.283  -1.988   0.011  -0.036  -0.319  -0.184  -0.193   0.035
 -0.024   9.229   0.070   0.176  -0.878   0.043  -6.252  -0.077  -0.125   0.756  -0.002   0.004   0.277  -0.105  -0.059  -0.015
  2.711   0.070   5.230  -1.986  -3.039  -2.095  -0.085  -3.210   1.639   2.334  -0.078  -0.024   0.024  -0.339  -0.218   0.006
 -0.246   0.176  -1.986   8.207  -0.114   0.288  -0.127   1.632  -5.449  -0.003  -0.084  -0.040   0.014   0.276   0.207  -0.006
  2.500  -0.878  -3.039  -0.114   6.939  -1.994   0.751   2.338   0.004  -4.497   0.054   0.067  -0.341   0.181  -0.038   0.023
 -5.101   0.043  -2.095   0.288  -1.994   3.250  -0.049   1.644  -0.245   1.574  -0.024   0.029   0.228   0.138   0.117  -0.025
  0.047  -6.252  -0.085  -0.127   0.751  -0.049   4.131   0.070   0.089  -0.611   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.089  -0.077  -3.210   1.632   2.338   1.644   0.070   1.773  -1.311  -1.835   0.059   0.015  -0.024   0.221   0.185  -0.005
  0.283  -0.125   1.639  -5.449   0.004  -0.245   0.089  -1.311   3.527   0.016   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.988   0.756   2.334  -0.003  -4.497   1.574  -0.611  -1.835   0.016   2.775  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.011  -0.002  -0.078  -0.084   0.054  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.036   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.319   0.277   0.024   0.014  -0.341   0.228  -0.196  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.339   0.276   0.181   0.138   0.073   0.221  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.218   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.006  -0.000  -0.004   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.019   7.316
    2        0.504   0.795   6.019   7.318
    3        0.503   0.794   6.018   7.315
    4        0.504   0.795   6.019   7.317
    5        0.503   0.794   6.019   7.316
    6        0.503   0.794   6.018   7.316
    7        0.504   0.795   6.019   7.317
    8        0.503   0.795   6.019   7.317
    9        0.503   0.794   6.019   7.317
   10        0.504   0.795   6.019   7.317
   11        0.503   0.795   6.019   7.317
   12        0.503   0.794   6.019   7.316
   13        0.504   0.795   6.019   7.317
   14        0.503   0.794   6.019   7.316
   15        0.503   0.795   6.018   7.316
   16        0.503   0.794   6.019   7.316
   17        0.504   0.795   6.019   7.318
   18        0.503   0.794   6.018   7.315
   19        0.503   0.794   6.019   7.316
   20        0.504   0.795   6.019   7.318
   21        0.503   0.794   6.018   7.315
   22        0.504   0.795   6.019   7.317
   23        0.503   0.794   6.019   7.316
   24        0.503   0.795   6.018   7.316
   25        0.504   0.795   6.019   7.317
   26        0.503   0.795   6.019   7.317
   27        0.503   0.794   6.019   7.317
   28        0.504   0.795   6.019   7.317
   29        0.503   0.795   6.019   7.317
   30        0.503   0.794   6.019   7.316
   31        0.504   0.795   6.019   7.317
   32        0.503   0.794   6.019   7.316
   33        0.503   0.795   6.018   7.316
   34        0.503   0.794   6.019   7.316
   35        0.504   0.795   6.019   7.318
   36        0.503   0.794   6.018   7.315
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.161
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.142
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.161
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.563   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.160
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.142
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.142
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.142
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.142
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.142
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.142
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.161
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.160
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.563   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.142
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.161
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.161
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.142
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.161
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.563   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.160
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.142
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.142
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.142
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.142
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.142
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.142
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.161
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.160
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.563   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.543   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.161
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.160
  181        0.659   1.020   0.000   1.679
  182        0.659   1.021   0.000   1.680
  183        0.659   1.020   0.000   1.679
  184        0.659   1.021   0.000   1.680
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.020   0.000   1.679
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.659   1.020   0.000   1.679
  199        0.659   1.020   0.000   1.679
  200        0.659   1.021   0.000   1.680
  201        0.659   1.020   0.000   1.679
  202        0.659   1.021   0.000   1.680
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.020   0.000   1.679
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.680
  216        0.659   1.020   0.000   1.679
--------------------------------------------------
tot        272.061 576.900 216.6741065.635



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.216   3.305
    2        0.021   0.069   3.215   3.305
    3        0.021   0.069   3.217   3.306
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.216   3.306
    6        0.021   0.069   3.216   3.306
    7        0.021   0.069   3.215   3.305
    8        0.021   0.069   3.215   3.305
    9        0.021   0.069   3.215   3.305
   10        0.021   0.069   3.215   3.305
   11        0.021   0.069   3.215   3.305
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.216   3.306
   15        0.021   0.069   3.216   3.306
   16        0.021   0.069   3.216   3.305
   17        0.021   0.069   3.216   3.305
   18        0.021   0.069   3.217   3.306
   19        0.021   0.069   3.216   3.305
   20        0.021   0.069   3.215   3.305
   21        0.021   0.069   3.217   3.306
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.216   3.306
   24        0.021   0.069   3.216   3.306
   25        0.021   0.069   3.215   3.305
   26        0.021   0.069   3.215   3.305
   27        0.021   0.069   3.215   3.305
   28        0.021   0.069   3.215   3.305
   29        0.021   0.069   3.215   3.305
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.216   3.306
   33        0.021   0.069   3.216   3.306
   34        0.021   0.069   3.216   3.305
   35        0.021   0.069   3.216   3.305
   36        0.021   0.069   3.217   3.306
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.142
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.142
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.142
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.010   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.010   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.010   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.010   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.010   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.010   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.010   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.010   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.294  18.857 115.764 136.916

    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0233: real time      0.0233
    FORNL :  cpu time      1.0225: real time      1.0235
    STRESS:  cpu time      7.2872: real time      7.2922
    FORCOR:  cpu time      1.1223: real time      1.1229
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3255.76615  3255.76615  3255.76615
  Ewald  -23387.25575-17320.70043-19262.45025    -0.15953     0.03639  1362.20547
  Hartree  8098.70061 10877.77295 10219.28679    -0.06203    -0.00080   655.75027
  E(xc)   -6626.92222 -6634.29976 -6631.57770     0.00089     0.00014     2.82727
  Local   -3721.30972-12444.28938 -9888.51468     0.20849    -0.03168 -2057.53438
  n-local -2854.24361 -2778.93375 -2808.00318    -0.00292     0.00000     0.59807
  augment  2454.66986  2406.51048  2426.18342     0.00233    -0.00301    -4.38518
  Kinetic 22780.80907 22637.73595 22688.61115     0.00715    -0.00507    40.84441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21439    -0.43779    -0.69830    -0.00563    -0.00402     0.30592
  in kB       0.12787    -0.26113    -0.41651    -0.00336    -0.00240     0.18247
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2686.13
      direct lattice vectors                 reciprocal lattice vectors
    11.353143165  0.000000285  0.454291082     0.088209380  0.000000029 -0.003199984
    -0.000004262 16.163299869  0.000026579     0.000000003  0.061868555 -0.000000104
     0.531795142  0.000024647 14.659234581    -0.002733617 -0.000000113  0.068315554

  length of vectors
    11.362228660 16.163299869 14.668877413     0.088267404  0.061868555  0.068370224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+02 0.192E+02 0.179E+02   0.311E+02 -.187E+02 -.174E+02   0.208E+01 -.537E+00 -.508E+00   0.300E-02 -.840E-02 -.109E-02
   -.334E+02 -.167E+02 0.179E+02   0.315E+02 0.162E+02 -.175E+02   0.204E+01 0.490E+00 -.427E+00   -.366E-02 0.417E-02 0.391E-02
   -.331E+02 0.191E+02 0.178E+02   0.311E+02 -.186E+02 -.174E+02   0.210E+01 -.544E+00 -.510E+00   -.106E-01 0.642E-03 0.258E-02
   -.335E+02 -.165E+02 0.180E+02   0.316E+02 0.160E+02 -.176E+02   0.204E+01 0.492E+00 -.428E+00   -.284E-02 0.774E-02 -.105E-02
   -.330E+02 0.192E+02 0.177E+02   0.310E+02 -.187E+02 -.173E+02   0.209E+01 -.544E+00 -.507E+00   -.374E-02 0.412E-02 0.158E-02
   -.335E+02 -.167E+02 0.179E+02   0.316E+02 0.162E+02 -.175E+02   0.204E+01 0.501E+00 -.429E+00   -.154E-02 -.485E-02 0.198E-02
   -.330E+02 0.166E+02 0.181E+02   0.311E+02 -.161E+02 -.176E+02   0.205E+01 -.540E+00 -.473E+00   -.359E-02 0.116E-01 0.502E-02
   -.327E+02 -.165E+02 0.180E+02   0.308E+02 0.160E+02 -.176E+02   0.204E+01 0.529E+00 -.461E+00   0.327E-02 -.327E-02 0.335E-02
   -.329E+02 0.165E+02 0.181E+02   0.309E+02 -.160E+02 -.177E+02   0.205E+01 -.537E+00 -.464E+00   -.836E-02 0.585E-02 -.672E-03
   -.330E+02 -.167E+02 0.181E+02   0.310E+02 0.162E+02 -.177E+02   0.205E+01 0.537E+00 -.473E+00   -.452E-02 -.952E-02 0.534E-02
   -.328E+02 0.164E+02 0.180E+02   0.309E+02 -.159E+02 -.176E+02   0.204E+01 -.531E+00 -.463E+00   0.565E-03 0.311E-02 0.413E-02
   -.328E+02 -.166E+02 0.181E+02   0.309E+02 0.161E+02 -.177E+02   0.205E+01 0.537E+00 -.465E+00   -.815E-02 -.708E-02 0.660E-03
   -.335E+02 0.165E+02 0.180E+02   0.316E+02 -.161E+02 -.176E+02   0.204E+01 -.490E+00 -.428E+00   -.203E-02 -.936E-02 -.205E-02
   -.330E+02 -.192E+02 0.178E+02   0.310E+02 0.187E+02 -.173E+02   0.209E+01 0.546E+00 -.507E+00   -.414E-02 -.517E-02 0.266E-03
   -.335E+02 0.167E+02 0.179E+02   0.316E+02 -.163E+02 -.175E+02   0.204E+01 -.500E+00 -.430E+00   -.403E-02 0.472E-02 0.269E-02
   -.330E+02 -.192E+02 0.179E+02   0.311E+02 0.187E+02 -.174E+02   0.208E+01 0.539E+00 -.509E+00   0.306E-02 0.748E-02 0.703E-03
   -.334E+02 0.168E+02 0.179E+02   0.314E+02 -.163E+02 -.175E+02   0.204E+01 -.491E+00 -.426E+00   -.250E-02 -.326E-02 0.331E-02
   -.331E+02 -.191E+02 0.178E+02   0.312E+02 0.186E+02 -.174E+02   0.210E+01 0.542E+00 -.511E+00   -.913E-02 0.581E-03 0.321E-02
   -.330E+02 0.192E+02 0.179E+02   0.310E+02 -.187E+02 -.174E+02   0.208E+01 -.537E+00 -.509E+00   0.233E-02 -.754E-02 -.727E-03
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 -----------------------------------------------------------------------------------------------
   -.114E+03 -.522E-01 0.107E+03   -.112E-11 -.271E-11 0.146E-11   0.114E+03 0.553E-01 -.112E+03   -.251E+00 -.995E-02 0.417E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59021      3.62919      2.21341         0.001705     -0.000478     -0.005684
      4.51202      1.76152      4.77661         0.003963      0.004891     -0.002123
      1.76697      3.62828      7.09942         0.004059     -0.003750     -0.004296
      4.68878      1.76161      9.66279         0.003072      0.003635     -0.002632
      1.94458      3.62931     11.98570         0.003060     -0.007054     -0.003950
      4.86640      1.76258     14.54967         0.001409      0.010664     -0.001581
      1.58534      9.01279      2.21525         0.003614     -0.009981     -0.000514
      4.51170      7.15041      4.77341         0.001234      0.003849     -0.004851
      1.76235      9.01221      7.10236         0.002342     -0.001603     -0.003142
      4.68949      7.15056      9.65855         0.003826      0.007376     -0.001063
      1.93937      9.01279     11.98935         0.001449     -0.005592     -0.004115
      4.86650      7.15096     14.54558         0.002496      0.002677     -0.002497
      1.58463     14.40184      2.21979         0.004527     -0.001354     -0.002163
      4.51702     12.53396      4.76980         0.002585      0.008359     -0.003989
      1.76226     14.40086      7.10664         0.002385     -0.008905     -0.001953
      4.69451     12.53407      9.65680         0.000471      0.001543     -0.006669
      1.93962     14.40197     11.99274         0.003452     -0.004789     -0.001938
      4.87122     12.53499     14.54263         0.004230      0.002093     -0.004896
      7.26677      3.62918      2.44058         0.001893     -0.000542     -0.005425
     10.18861      1.76151      5.00373         0.002754      0.005668     -0.002037
      7.44357      3.62827      7.32661         0.003705     -0.003724     -0.004540
     10.36534      1.76161      9.88997         0.003136      0.004251     -0.002529
      7.62113      3.62930     12.21283         0.003144     -0.006238     -0.004387
     10.54296      1.76259     14.77680         0.001254      0.010916     -0.001389
      7.26192      9.01276      2.44239         0.003664     -0.008768     -0.000976
     10.18828      7.15042      5.00050         0.001386      0.004746     -0.004425
      7.43894      9.01223      7.32948         0.002463     -0.001833     -0.002989
     10.36606      7.15054      9.88576         0.003599      0.007342     -0.001671
      7.61596      9.01284     12.21650         0.000740     -0.006326     -0.004042
     10.54304      7.15097     14.77271         0.003333      0.001906     -0.002325
      7.26119     14.40181      2.44697         0.004243     -0.001716     -0.002120
     10.19360     12.53398      4.99697         0.003152      0.006817     -0.004162
      7.43884     14.40085      7.33380         0.001212     -0.008361     -0.002658
     10.37108     12.53409      9.88389         0.001220      0.000342     -0.005929
      7.61619     14.40199     12.21994         0.003666     -0.004528     -0.001833
     10.54779     12.53498     14.76981         0.004137      0.002374     -0.005071
      1.49395      3.73604      3.99255        -0.001759      0.001115      0.005438
      1.58529      1.89200      1.83781         0.003059     -0.003062     -0.001680
      4.24269      1.64818      1.66820         0.001218     -0.001496      0.004712
      4.51579      3.49879      4.40187        -0.000457      0.004527     -0.007725
     11.34084      0.49722      4.61548         0.005548     -0.009676     -0.001443
      2.74725      4.89083      1.82730        -0.003507      0.000809     -0.001308
      0.12900      4.22764      1.37742        -0.002342     -0.002442     -0.009514
      3.04743      1.17866      3.93440        -0.005681     -0.005302     -0.000481
      1.66909      3.73359      8.87879        -0.003477      0.003666      0.000638
      1.76329      1.89103      6.72193         0.006273      0.005962      0.000490
      4.42068      1.64672      6.55419         0.001510      0.000007      0.010356
      4.69088      3.49923      9.28976         0.000067      0.002908     -0.007357
     11.51712      0.49693      9.50030         0.001731     -0.004451      0.000422
      2.92405      4.89063      6.71459        -0.006629     -0.001216      0.001466
      0.30548      4.22677      6.26360         0.000289     -0.003800     -0.000116
      3.22359      1.17962      8.82056        -0.000604     -0.003313      0.001061
      1.84812      3.73575     13.76492        -0.004439      0.001885      0.006731
      1.94109      1.89201     11.60928         0.002766      0.001539     -0.002756
      4.59863      1.64676     11.44052        -0.000036     -0.001947      0.007121
      4.86968      3.50041     14.17517         0.003707     -0.004948     -0.003580
     11.69512      0.49805     14.38818         0.003343     -0.009584      0.001433
      3.10153      4.89101     11.59968        -0.002052      0.003172     -0.001734
      0.48307      4.22714     11.14996        -0.004623     -0.001281     -0.000952
      3.40149      1.18030     13.70713         0.000094     -0.004382     -0.000828
      1.49047      9.11320      3.99432         0.000180      0.001063      0.012002
      1.58431      7.27530      1.84115         0.000077      0.001016     -0.006060
      4.24003      7.04982      1.66553         0.002885      0.000832      0.007621
      4.51102      8.88766      4.39811         0.001666      0.000734     -0.005892
     11.34536      5.88918      4.61397         0.002068     -0.014821      0.001714
      2.74131     10.27495      1.82854         0.003674      0.018296      0.002910
      0.12476      9.61121      1.37772        -0.010696      0.003608     -0.005767
      3.05223      6.55159      3.93385        -0.006633     -0.002380      0.001737
      1.66768      9.11340      8.88151         0.002056     -0.000904      0.008181
      1.75997      7.27457      6.72859         0.002665      0.001612     -0.004085
      4.41603      7.05009      6.55241         0.001493      0.001142      0.012660
      4.68845      8.88791      9.28419         0.000470      0.001378     -0.006217
     11.52220      5.88852      9.49909         0.003248     -0.016646      0.002393
      2.91957     10.27354      6.71555         0.000577      0.016758      0.005902
      0.30291      9.61109      6.26297        -0.006260      0.001979      0.000986
      3.22900      6.55179      8.82108        -0.010525     -0.003356     -0.004642
      1.84365      9.11306     13.76836         0.000951     -0.000548      0.012451
      1.93862      7.27551     11.61436         0.002004     -0.000335     -0.005919
      4.59458      7.05007     11.43758         0.000826     -0.000610      0.012516
      4.86410      8.88862     14.17169         0.002636     -0.002152     -0.004270
     11.70055      5.88990     14.38596         0.000149     -0.016393      0.006375
      3.09627     10.27426     11.60287         0.001673      0.014499      0.001956
      0.47980      9.61123     11.14982        -0.007641      0.002666      0.000451
      3.40715      6.55165     13.70626        -0.005528     -0.001748      0.001659
      1.49429     14.51653      3.99752         0.000984      0.001947      0.006633
      1.58683     12.66429      1.84662         0.000135     -0.003321     -0.007233
      4.24171     12.42955      1.66272        -0.003750     -0.003290      0.001942
      4.51342     14.27131      4.39351         0.001730     -0.002994     -0.003176
     11.35057     11.27223      4.61101        -0.002352     -0.001175     -0.002215
      2.73671     15.66649      1.83038         0.000117      0.000235     -0.000272
      0.11961     14.98420      1.37751        -0.001044      0.003459      0.000925
      3.05555     11.93614      3.93399        -0.004815      0.001203     -0.003059
      1.67030     14.51533      8.88435         0.000371      0.002198      0.005977
      1.76546     12.66306      6.73235         0.003276      0.003957     -0.004338
      4.42051     12.42758      6.54902        -0.004784     -0.002050      0.006845
      4.68950     14.27132      9.28126         0.003603      0.001950     -0.001623
     11.52816     11.27240      9.49772        -0.004270     -0.000440     -0.001263
      2.91462     15.66530      6.71799         0.002915      0.006679      0.000728
      0.29746     14.98342      6.26407        -0.000553      0.004059      0.001073
      3.23330     11.93555      8.82071        -0.001356      0.002725     -0.008638
      1.84818     14.51673     13.77034         0.003295     -0.000565      0.009368
      1.94346     12.66472     11.61791        -0.001777     -0.004104     -0.007853
      4.59823     12.42722     11.43594        -0.001996     -0.001109      0.005051
      4.86751     14.27220     14.16540         0.005655     -0.004240     -0.000028
     11.70474     11.27254     14.38473        -0.006231      0.002408      0.000832
      3.09210     15.66607     11.60454         0.005099      0.007952     -0.002006
      0.47517     14.98534     11.15051        -0.005596      0.004405      0.001744
      3.40968     11.93660     13.70684        -0.000296      0.003891      0.001259
      7.17053      3.73603      4.21972        -0.001861      0.001074      0.005216
      7.26183      1.89199      2.06499         0.002769     -0.002649     -0.001782
      9.91924      1.64815      1.89532         0.000733     -0.001690      0.004954
     10.19235      3.49879      4.62896        -0.000474      0.004230     -0.007694
      5.66428      0.49721      4.38835         0.004989     -0.009176     -0.001254
      8.42383      4.89083      2.05448        -0.003707      0.000052     -0.001538
      5.80558      4.22764      1.60455        -0.002276     -0.002416     -0.009386
      8.72398      1.17865      4.16153        -0.005206     -0.005088      0.000755
      7.34566      3.73360      9.10597        -0.003523      0.003712      0.000646
      7.43985      1.89103      6.94909         0.006348      0.005792      0.000592
     10.09724      1.64675      6.78133         0.001882      0.000004      0.010048
     10.36744      3.49924      9.51692         0.000547      0.002906     -0.007051
      5.84055      0.49690      9.27313         0.001524     -0.003601      0.000209
      8.60063      4.89061      6.94173        -0.006460     -0.000095      0.001717
      5.98208      4.22678      6.49079         0.000268     -0.003859     -0.000503
      8.90018      1.17964      9.04770        -0.000777     -0.003543      0.000683
      7.52470      3.73575     13.99204        -0.004464      0.001842      0.006715
      7.61765      1.89200     11.83637         0.002101      0.001930     -0.002886
     10.27519      1.64679     11.66770        -0.000789     -0.002286      0.007633
     10.54623      3.50042     14.40232         0.003997     -0.004726     -0.003413
      6.01861      0.49803     14.16111         0.002987     -0.008262      0.001119
      8.77808      4.89105     11.82683        -0.002597      0.001464     -0.002071
      6.15960      4.22716     11.37709        -0.004103     -0.001495      0.000096
      9.07799      1.18038     13.93431        -0.000107     -0.004495     -0.001067
      7.16704      9.11321      4.22145        -0.000261      0.001195      0.012508
      7.26086      7.27531      2.06827         0.000563      0.000001     -0.005949
      9.91659      7.04982      1.89266         0.002592      0.000749      0.007824
     10.18761      8.88767      4.62524         0.001898      0.000754     -0.005850
      5.66881      5.88915      4.38688         0.001587     -0.012854      0.001319
      8.41791     10.27492      2.05571         0.003574      0.019223      0.003122
      5.80135      9.61123      1.60487        -0.010500      0.003592     -0.005604
      8.72879      6.55163      4.16099        -0.007121     -0.002570      0.000891
      7.34424      9.11341      9.10865         0.002892     -0.001140      0.007678
      7.43655      7.27458      6.95573         0.002555      0.001670     -0.004208
     10.09262      7.05010      6.77950         0.001098      0.000947      0.012869
     10.36501      8.88790      9.51136         0.000947      0.001251     -0.005938
      5.84561      5.88852      9.27192         0.003535     -0.016791      0.002381
      8.59616     10.27355      6.94268         0.000606      0.016967      0.006047
      5.97950      9.61112      6.49010        -0.006293      0.002002      0.001663
      8.90559      6.55179      9.04819        -0.010244     -0.003266     -0.004048
      7.52021      9.11308     13.99551         0.001000     -0.000474      0.012322
      7.61517      7.27554     11.84154         0.002361     -0.000133     -0.005775
     10.27116      7.05007     11.66478         0.000315     -0.000788      0.012968
     10.54065      8.88860     14.39879         0.003425     -0.001218     -0.004019
      6.02398      5.88991     14.15881         0.000552     -0.017194      0.006374
      8.77281     10.27431     11.83001         0.002163      0.015017      0.001827
      6.15635      9.61121     11.37694        -0.007376      0.002656      0.000724
      9.08370      6.55163     13.93347        -0.005915     -0.001901      0.000602
      7.17085     14.51650      4.22471         0.001016      0.002022      0.006575
      7.26337     12.66424      2.07384         0.000650     -0.003338     -0.007033
      9.91826     12.42958      1.88989        -0.003815     -0.003394      0.002206
     10.19001     14.27129      4.62066         0.001373     -0.002661     -0.003423
      5.67396     11.27226      4.38382        -0.001596     -0.004196     -0.001633
      8.41322     15.66647      2.05753         0.000441      0.001197     -0.000269
      5.79615     14.98415      1.60473        -0.001135      0.003480     -0.000514
      8.73215     11.93610      4.16114        -0.004463      0.001442     -0.000343
      7.34686     14.51535      9.11150         0.000610      0.001991      0.005978
      7.44203     12.66308      6.95948         0.003779      0.003509     -0.004080
     10.09708     12.42760      6.77619        -0.004255     -0.001813      0.006614
     10.36607     14.27131      9.50835         0.003473      0.002598     -0.001815
      5.85160     11.27245      9.27060        -0.003725     -0.001867     -0.001038
      8.59117     15.66532      6.94513         0.002950      0.006568      0.000642
      5.97399     14.98341      6.49121         0.000437      0.003782      0.003179
      8.90985     11.93556      9.04786        -0.001517      0.002617     -0.008803
      7.52477     14.51674     13.99755         0.003898     -0.000900      0.008893
      7.62004     12.66474     11.84512        -0.001971     -0.004060     -0.008065
     10.27484     12.42726     11.66307        -0.002122     -0.001115      0.004680
     10.54406     14.27219     14.39256         0.005761     -0.004330      0.000088
      6.02816     11.27253     14.15757        -0.006333      0.003043      0.000698
      8.76870     15.66609     11.83173         0.004778      0.007363     -0.001976
      6.15177     14.98538     11.37767        -0.005548      0.004304      0.001853
      9.08628     11.93658     13.93399        -0.000224      0.003950      0.001376
     11.49286      4.35847      5.12023        -0.001240      0.009213      0.002487
      2.88321      1.03303      2.33826         0.001029      0.002338      0.001304
     11.66907      4.35819     10.00672         0.001703      0.007095     -0.000943
      3.06088      1.03255      7.22440        -0.005418     -0.003250     -0.003445
     11.84765      4.35921     14.89306        -0.002615      0.010272      0.003288
      3.23854      1.03322     12.11095        -0.000551     -0.000443      0.003477
     11.49082      9.74206      5.11990         0.000143     -0.002635     -0.000611
      2.88724      6.42093      2.33647        -0.000737      0.000394      0.001470
     11.66798      9.74226     10.00675        -0.000074     -0.000827      0.001417
      3.06345      6.42089      7.22367        -0.001276     -0.005777     -0.000783
     11.84417      9.74233     14.89382        -0.001706      0.003291      0.000248
      3.24188      6.42114     12.10889        -0.001880     -0.000674      0.000283
     11.48739     15.13012      5.12226         0.000430      0.003914      0.001102
      2.88840     11.80524      2.33639         0.002829     -0.008930      0.000021
     11.66390     15.13047     10.00872         0.001471     -0.000415     -0.002846
      3.06687     11.80414      7.22285        -0.001888     -0.010498      0.003562
     11.84159     15.13082     14.89488        -0.006155      0.006506     -0.003274
      3.24385     11.80493     12.10922        -0.000175     -0.009964      0.001166
      5.81630      4.35849      4.89311        -0.001039      0.007618      0.003510
      8.55974      1.03303      2.56543         0.001749      0.001644     -0.000090
      5.99247      4.35819      9.77958         0.002294      0.007415     -0.001401
      8.73746      1.03256      7.45155        -0.005773     -0.002945     -0.003239
      6.17109      4.35920     14.66590        -0.002640      0.010701      0.003262
      8.91505      1.03324     12.33814         0.001403     -0.000191      0.003006
      5.81422      9.74203      4.89276         0.000703     -0.000278     -0.002171
      8.56380      6.42091      2.56360        -0.000556      0.001424      0.001934
      5.99141      9.74224      9.77958        -0.000605      0.000558      0.001801
      8.74003      6.42091      7.45080        -0.000871     -0.006652     -0.001396
      6.16759      9.74234     14.66668        -0.000917      0.003243      0.000710
      8.91842      6.42112     12.33607        -0.001599      0.000856      0.000990
      5.81082     15.13011      4.89516        -0.000293      0.004002     -0.000679
      8.56500     11.80523      2.56362         0.001854     -0.009903     -0.003183
      5.98734     15.13048      9.78159         0.000868     -0.001060     -0.002818
      8.74345     11.80416      7.44999        -0.002903     -0.011032      0.003562
      6.16502     15.13082     14.66775        -0.006254      0.005844     -0.001196
      8.92047     11.80498     12.33637        -0.000481     -0.010435      0.001064
 -----------------------------------------------------------------------------------
    total drift:                               -0.101909     -0.006849     -4.307992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15875598 eV

  energy  without entropy=    -2068.15875598  energy(sigma->0) =    -2068.15875598

 d Force = 0.2554372E-04[-0.316E-04, 0.827E-04]  d Energy = 0.1881531E-03-0.163E-03
 d Force =-0.9211917E+00[-0.922E+00,-0.921E+00]  d Ewald  =-0.8776725E+00-0.435E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8736: real time      2.8753


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0445: real time      0.0695
    FEWALD:  cpu time      0.0106: real time      0.0106
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      23605.77 KBytes
  max/ min on nodes  :       5901.86       5901.09

    ORTHCH:  cpu time      1.0340: real time      1.0346
     LOOP+:  cpu time     47.6696: real time     47.7529


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      1.1281: real time      1.1286
    SETDIJ:  cpu time      1.7578: real time      1.7588
     EDDAV:  cpu time     14.5997: real time     14.6087
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.4014: real time      0.4015
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     17.8910: real time     17.9017

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.5340216E-03  (-0.7187632E-02)
 number of electron    1296.0000022 magnetization     144.0000019
 augmentation part      230.4082045 magnetization     100.9459416

 Broyden mixing:
  rms(total) = 0.18493E-01    rms(broyden)= 0.18453E-01
  rms(prec ) = 0.19044E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.09624634
  Ewald energy   TEWEN  =    -59971.39848129
  -Hartree energ DENC   =    -29197.28800300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.59639532
  PAW double counting   =    190224.47049843  -191099.49027131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7961.44774525
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15932618 eV

  energy without entropy =    -2068.15932618  energy(sigma->0) =    -2068.15932618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      1.1238: real time      1.1410
    SETDIJ:  cpu time      1.7751: real time      1.7758
    EDDIAG:  cpu time      2.5844: real time      2.5866
  RMM-DIIS:  cpu time      8.4442: real time      8.4511
    ORTHCH:  cpu time      0.8329: real time      0.8336
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3686: real time      0.3686
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     15.1316: real time     15.1593

 eigenvalue-minimisations  :  3605
 total energy-change (2. order) : 0.1738439E-03  (-0.1596215E-03)
 number of electron    1296.0000022 magnetization     144.0000019
 augmentation part      230.3940279 magnetization     100.9480197

 Broyden mixing:
  rms(total) = 0.18186E-01    rms(broyden)= 0.18154E-01
  rms(prec ) = 0.18514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4170
  0.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.09624634
  Ewald energy   TEWEN  =    -59971.39848129
  -Hartree energ DENC   =    -29196.04286423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.47265841
  PAW double counting   =    190244.69065685  -191119.78954510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.48985789
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15915234 eV

  energy without entropy =    -2068.15915234  energy(sigma->0) =    -2068.15915234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1225: real time      1.1382
    SETDIJ:  cpu time      1.7730: real time      1.7738
    EDDIAG:  cpu time      2.5185: real time      2.5200
  RMM-DIIS:  cpu time      7.6977: real time      7.7041
    ORTHCH:  cpu time      0.8541: real time      0.8547
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     13.9664: real time     13.9915

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.4203309E-04  (-0.3996955E-04)
 number of electron    1296.0000022 magnetization     144.0000019
 augmentation part      230.3940279 magnetization     100.9480197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3256.09624634
  Ewald energy   TEWEN  =    -59971.39848129
  -Hartree energ DENC   =    -29195.66595257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      5329.48250031
  PAW double counting   =    190249.08025794  -191124.12255143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7962.93324823
  atomic energy  EATOM  =     87351.30203457
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15919437 eV

  energy without entropy =    -2068.15919437  energy(sigma->0) =    -2068.15919437


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.7215  0.9892
  (the norm of the test charge is              1.0000)
       1 -54.7268       2 -54.7269       3 -54.7282       4 -54.7288       5 -54.7268
       6 -54.7288       7 -54.7232       8 -54.7228       9 -54.7242      10 -54.7229
      11 -54.7229      12 -54.7242      13 -54.7286      14 -54.7267      15 -54.7286
      16 -54.7271      17 -54.7271      18 -54.7281      19 -54.7267      20 -54.7270
      21 -54.7280      22 -54.7287      23 -54.7269      24 -54.7288      25 -54.7231
      26 -54.7227      27 -54.7242      28 -54.7229      29 -54.7229      30 -54.7242
      31 -54.7286      32 -54.7268      33 -54.7287      34 -54.7272      35 -54.7271
      36 -54.7281      37 -76.9984      38 -76.9834      39 -77.0089      40 -76.9762
      41 -77.2740      42 -77.2681      43 -76.9108      44 -76.9096      45 -76.9987
      46 -76.9832      47 -77.0084      48 -76.9769      49 -77.2731      50 -77.2687
      51 -76.9121      52 -76.9106      53 -76.9984      54 -76.9829      55 -77.0087
      56 -76.9762      57 -77.2743      58 -77.2682      59 -76.9115      60 -76.9106
      61 -77.0014      62 -76.9794      63 -77.0004      64 -76.9786      65 -77.2629
      66 -77.2625      67 -76.9069      68 -76.9067      69 -77.0003      70 -76.9789
      71 -77.0000      72 -76.9792      73 -77.2625      74 -77.2621      75 -76.9087
      76 -76.9068      77 -77.0003      78 -76.9791      79 -77.0012      80 -76.9788
      81 -77.2624      82 -77.2624      83 -76.9068      84 -76.9087      85 -77.0087
      86 -76.9767      87 -76.9988      88 -76.9830      89 -77.2679      90 -77.2732
      91 -76.9104      92 -76.9114      93 -77.0088      94 -76.9760      95 -76.9983
      96 -76.9835      97 -77.2681      98 -77.2740      99 -76.9105     100 -76.9108
     101 -77.0084     102 -76.9762     103 -76.9985     104 -76.9834     105 -77.2687
     106 -77.2742     107 -76.9094     108 -76.9119     109 -76.9984     110 -76.9833
     111 -77.0089     112 -76.9762     113 -77.2739     114 -77.2680     115 -76.9108
     116 -76.9096     117 -76.9986     118 -76.9832     119 -77.0084     120 -76.9768
     121 -77.2732     122 -77.2686     123 -76.9120     124 -76.9107     125 -76.9984
     126 -76.9828     127 -77.0087     128 -76.9763     129 -77.2743     130 -77.2682
     131 -76.9114     132 -76.9105     133 -77.0015     134 -76.9794     135 -77.0005
     136 -76.9785     137 -77.2629     138 -77.2624     139 -76.9069     140 -76.9067
     141 -77.0004     142 -76.9789     143 -77.0002     144 -76.9791     145 -77.2626
     146 -77.2620     147 -76.9086     148 -76.9069     149 -77.0003     150 -76.9790
     151 -77.0013     152 -76.9787     153 -77.2624     154 -77.2623     155 -76.9069
     156 -76.9086     157 -77.0087     158 -76.9767     159 -76.9989     160 -76.9829
     161 -77.2679     162 -77.2731     163 -76.9104     164 -76.9115     165 -77.0087
     166 -76.9761     167 -76.9983     168 -76.9836     169 -77.2680     170 -77.2740
     171 -76.9104     172 -76.9108     173 -77.0083     174 -76.9762     175 -76.9985
     176 -76.9834     177 -77.2687     178 -77.2742     179 -76.9094     180 -76.9120
     181 -89.9448     182 -89.9505     183 -89.9451     184 -89.9513     185 -89.9456
     186 -89.9510     187 -89.9470     188 -89.9462     189 -89.9464     190 -89.9469
     191 -89.9471     192 -89.9472     193 -89.9508     194 -89.9454     195 -89.9508
     196 -89.9455     197 -89.9514     198 -89.9448     199 -89.9447     200 -89.9505
     201 -89.9451     202 -89.9512     203 -89.9456     204 -89.9510     205 -89.9472
     206 -89.9463     207 -89.9464     208 -89.9469     209 -89.9469     210 -89.9472
     211 -89.9506     212 -89.9454     213 -89.9507     214 -89.9457     215 -89.9513
     216 -89.9448



 E-fermi :   1.2063     XC(G=0): -10.2927     alpha+bet : -9.3072

 Fermi energy:         1.2062535833

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7208      1.00000
      2     -19.5697      1.00000
      3     -19.5656      1.00000
      4     -19.5500      1.00000
      5     -19.5497      1.00000
      6     -19.4759      1.00000
      7     -19.4759      1.00000
      8     -19.4251      1.00000
      9     -19.4250      1.00000
     10     -19.4211      1.00000
     11     -19.4205      1.00000
     12     -19.4191      1.00000
     13     -19.4190      1.00000
     14     -19.4030      1.00000
     15     -19.4030      1.00000
     16     -19.3984      1.00000
     17     -19.3983      1.00000
     18     -19.3589      1.00000
     19     -19.3589      1.00000
     20     -19.3351      1.00000
     21     -19.3351      1.00000
     22     -19.3298      1.00000
     23     -19.3297      1.00000
     24     -19.2977      1.00000
     25     -19.2977      1.00000
     26     -19.2941      1.00000
     27     -19.2940      1.00000
     28     -19.2780      1.00000
     29     -19.2736      1.00000
     30     -19.2732      1.00000
     31     -19.2728      1.00000
     32     -19.2572      1.00000
     33     -19.2570      1.00000
     34     -19.2533      1.00000
     35     -19.2527      1.00000
     36     -19.2088      1.00000
     37     -18.3818      1.00000
     38     -18.3785      1.00000
     39     -18.3779      1.00000
     40     -18.3778      1.00000
     41     -18.3761      1.00000
     42     -18.3759      1.00000
     43     -18.3143      1.00000
     44     -18.3096      1.00000
     45     -18.3096      1.00000
     46     -18.3054      1.00000
     47     -18.3054      1.00000
     48     -18.3030      1.00000
     49     -18.3030      1.00000
     50     -18.2988      1.00000
     51     -18.2987      1.00000
     52     -18.2808      1.00000
     53     -18.2807      1.00000
     54     -18.2789      1.00000
     55     -18.2789      1.00000
     56     -18.2664      1.00000
     57     -18.2662      1.00000
     58     -18.2410      1.00000
     59     -18.2410      1.00000
     60     -18.2307      1.00000
     61     -18.2303      1.00000
     62     -18.2302      1.00000
     63     -18.2299      1.00000
     64     -18.1897      1.00000
     65     -18.1896      1.00000
     66     -18.1681      1.00000
     67     -18.1681      1.00000
     68     -18.1328      1.00000
     69     -18.1321      1.00000
     70     -18.1023      1.00000
     71     -18.1020      1.00000
     72     -18.0984      1.00000
     73     -18.0984      1.00000
     74     -18.0751      1.00000
     75     -18.0750      1.00000
     76     -18.0748      1.00000
     77     -18.0748      1.00000
     78     -18.0625      1.00000
     79     -18.0464      1.00000
     80     -18.0392      1.00000
     81     -18.0388      1.00000
     82     -18.0314      1.00000
     83     -18.0313      1.00000
     84     -18.0285      1.00000
     85     -18.0269      1.00000
     86     -18.0206      1.00000
     87     -18.0201      1.00000
     88     -18.0180      1.00000
     89     -18.0177      1.00000
     90     -18.0121      1.00000
     91     -18.0121      1.00000
     92     -18.0102      1.00000
     93     -18.0102      1.00000
     94     -18.0076      1.00000
     95     -18.0075      1.00000
     96     -18.0022      1.00000
     97     -18.0020      1.00000
     98     -17.9974      1.00000
     99     -17.9972      1.00000
    100     -17.9970      1.00000
    101     -17.9966      1.00000
    102     -17.9953      1.00000
    103     -17.9894      1.00000
    104     -17.9893      1.00000
    105     -17.9866      1.00000
    106     -17.9862      1.00000
    107     -17.9859      1.00000
    108     -17.9859      1.00000
    109     -17.9829      1.00000
    110     -17.9829      1.00000
    111     -17.9819      1.00000
    112     -17.9819      1.00000
    113     -17.9700      1.00000
    114     -17.9669      1.00000
    115     -17.9627      1.00000
    116     -17.9626      1.00000
    117     -17.9622      1.00000
    118     -17.9618      1.00000
    119     -17.9444      1.00000
    120     -17.9443      1.00000
    121     -17.9412      1.00000
    122     -17.9412      1.00000
    123     -17.9405      1.00000
    124     -17.9401      1.00000
    125     -17.9359      1.00000
    126     -17.9359      1.00000
    127     -17.9335      1.00000
    128     -17.9331      1.00000
    129     -17.9316      1.00000
    130     -17.9312      1.00000
    131     -17.9311      1.00000
    132     -17.9310      1.00000
    133     -17.9213      1.00000
    134     -17.9204      1.00000
    135     -17.9166      1.00000
    136     -17.9114      1.00000
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    138     -17.9103      1.00000
    139     -17.9103      1.00000
    140     -17.9051      1.00000
    141     -17.9051      1.00000
    142     -17.8998      1.00000
    143     -17.8989      1.00000
    144     -17.8649      1.00000
    145      -6.9115      1.00000
    146      -6.9113      1.00000
    147      -6.8533      1.00000
    148      -6.8531      1.00000
    149      -6.8522      1.00000
    150      -6.8485      1.00000
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    156      -6.7598      1.00000
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    165      -6.7354      1.00000
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    167      -6.7236      1.00000
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    171      -6.6903      1.00000
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    175      -6.6030      1.00000
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    177      -6.5973      1.00000
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    181      -5.7149      1.00000
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    183      -5.7132      1.00000
    184      -5.7132      1.00000
    185      -5.6370      1.00000
    186      -5.6350      1.00000
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    189      -5.5832      1.00000
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    191      -5.5508      1.00000
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    193      -5.5035      1.00000
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    195      -5.4982      1.00000
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    201      -5.4594      1.00000
    202      -5.4594      1.00000
    203      -5.4544      1.00000
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    206      -5.4505      1.00000
    207      -5.4498      1.00000
    208      -5.4495      1.00000
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    210      -5.4482      1.00000
    211      -5.4478      1.00000
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    214      -5.4291      1.00000
    215      -5.4290      1.00000
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    218      -5.4272      1.00000
    219      -5.4269      1.00000
    220      -5.3983      1.00000
    221      -5.3864      1.00000
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    223      -5.3856      1.00000
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    225      -5.3579      1.00000
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    227      -5.3313      1.00000
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    236      -5.2106      1.00000
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    240      -5.1946      1.00000
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    256      -5.0512      1.00000
    257      -5.0395      1.00000
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    259      -5.0210      1.00000
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    261      -5.0006      1.00000
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    263      -4.9933      1.00000
    264      -4.9893      1.00000
    265      -4.9886      1.00000
    266      -4.9800      1.00000
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    896      12.2645      0.00000
 Fermi energy:         1.2062535833

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4842      1.00000
      2     -19.3294      1.00000
      3     -19.3244      1.00000
      4     -19.3112      1.00000
      5     -19.3109      1.00000
      6     -19.2332      1.00000
      7     -19.2332      1.00000
      8     -19.1821      1.00000
      9     -19.1820      1.00000
     10     -19.1784      1.00000
     11     -19.1783      1.00000
     12     -19.1771      1.00000
     13     -19.1766      1.00000
     14     -19.1541      1.00000
     15     -19.1541      1.00000
     16     -19.1486      1.00000
     17     -19.1485      1.00000
     18     -19.1170      1.00000
     19     -19.1169      1.00000
     20     -19.0887      1.00000
     21     -19.0886      1.00000
     22     -19.0821      1.00000
     23     -19.0821      1.00000
     24     -19.0492      1.00000
     25     -19.0491      1.00000
     26     -19.0444      1.00000
     27     -19.0444      1.00000
     28     -19.0267      1.00000
     29     -19.0264      1.00000
     30     -19.0142      1.00000
     31     -19.0081      1.00000
     32     -19.0016      1.00000
     33     -19.0015      1.00000
     34     -18.9963      1.00000
     35     -18.9957      1.00000
     36     -18.9537      1.00000
     37     -18.2060      1.00000
     38     -18.2029      1.00000
     39     -18.1736      1.00000
     40     -18.1734      1.00000
     41     -18.1713      1.00000
     42     -18.1712      1.00000
     43     -18.0907      1.00000
     44     -18.0907      1.00000
     45     -18.0866      1.00000
     46     -18.0859      1.00000
     47     -18.0858      1.00000
     48     -18.0819      1.00000
     49     -18.0819      1.00000
     50     -18.0779      1.00000
     51     -18.0778      1.00000
     52     -18.0635      1.00000
     53     -18.0634      1.00000
     54     -18.0612      1.00000
     55     -18.0611      1.00000
     56     -18.0179      1.00000
     57     -18.0177      1.00000
     58     -17.9944      1.00000
     59     -17.9941      1.00000
     60     -17.9925      1.00000
     61     -17.9923      1.00000
     62     -17.9812      1.00000
     63     -17.9812      1.00000
     64     -17.9427      1.00000
     65     -17.9427      1.00000
     66     -17.9220      1.00000
     67     -17.9220      1.00000
     68     -17.8949      1.00000
     69     -17.8916      1.00000
     70     -17.8856      1.00000
     71     -17.8854      1.00000
     72     -17.8624      1.00000
     73     -17.8323      1.00000
     74     -17.8323      1.00000
     75     -17.7763      1.00000
     76     -17.7762      1.00000
     77     -17.7749      1.00000
     78     -17.7749      1.00000
     79     -17.7655      1.00000
     80     -17.7605      1.00000
     81     -17.7601      1.00000
     82     -17.7557      1.00000
     83     -17.7536      1.00000
     84     -17.7519      1.00000
     85     -17.7519      1.00000
     86     -17.7373      1.00000
     87     -17.7373      1.00000
     88     -17.7339      1.00000
     89     -17.7337      1.00000
     90     -17.7305      1.00000
     91     -17.7303      1.00000
     92     -17.7124      1.00000
     93     -17.7123      1.00000
     94     -17.7083      1.00000
     95     -17.7083      1.00000
     96     -17.6900      1.00000
     97     -17.6900      1.00000
     98     -17.6848      1.00000
     99     -17.6847      1.00000
    100     -17.6798      1.00000
    101     -17.6798      1.00000
    102     -17.6743      1.00000
    103     -17.6741      1.00000
    104     -17.6739      1.00000
    105     -17.6737      1.00000
    106     -17.6675      1.00000
    107     -17.6672      1.00000
    108     -17.6598      1.00000
    109     -17.6557      1.00000
    110     -17.6556      1.00000
    111     -17.6538      1.00000
    112     -17.6538      1.00000
    113     -17.6414      1.00000
    114     -17.6414      1.00000
    115     -17.6404      1.00000
    116     -17.6399      1.00000
    117     -17.6275      1.00000
    118     -17.6260      1.00000
    119     -17.6164      1.00000
    120     -17.6164      1.00000
    121     -17.6133      1.00000
    122     -17.6129      1.00000
    123     -17.6127      1.00000
    124     -17.6127      1.00000
    125     -17.6108      1.00000
    126     -17.6108      1.00000
    127     -17.6079      1.00000
    128     -17.6075      1.00000
    129     -17.6059      1.00000
    130     -17.6054      1.00000
    131     -17.6017      1.00000
    132     -17.6003      1.00000
    133     -17.5968      1.00000
    134     -17.5938      1.00000
    135     -17.5937      1.00000
    136     -17.5715      1.00000
    137     -17.5715      1.00000
    138     -17.5702      1.00000
    139     -17.5702      1.00000
    140     -17.5644      1.00000
    141     -17.5644      1.00000
    142     -17.5487      1.00000
    143     -17.5486      1.00000
    144     -17.5124      1.00000
    145      -6.3599      1.00000
    146      -6.3598      1.00000
    147      -6.3154      1.00000
    148      -6.2584      1.00000
    149      -6.2582      1.00000
    150      -6.2302      1.00000
    151      -6.2302      1.00000
    152      -6.2071      1.00000
    153      -6.2071      1.00000
    154      -6.1685      1.00000
    155      -6.1682      1.00000
    156      -6.1679      1.00000
    157      -6.1649      1.00000
    158      -6.1645      1.00000
    159      -6.1371      1.00000
    160      -6.1371      1.00000
    161      -6.1193      1.00000
    162      -6.1150      1.00000
    163      -6.1106      1.00000
    164      -6.1103      1.00000
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    761       8.1310      0.00000
    762       8.7449      0.00000
    763       8.7449      0.00000
    764       8.9329      0.00000
    765       8.9337      0.00000
    766       8.9349      0.00000
    767       8.9360      0.00000
    768       9.2066      0.00000
    769       9.2067      0.00000
    770       9.3758      0.00000
    771       9.3759      0.00000
    772       9.3788      0.00000
    773       9.3789      0.00000
    774       9.5298      0.00000
    775       9.5298      0.00000
    776       9.7283      0.00000
    777       9.7284      0.00000
    778       9.7314      0.00000
    779       9.7314      0.00000
    780       9.9423      0.00000
    781       9.9424      0.00000
    782       9.9443      0.00000
    783       9.9443      0.00000
    784      10.0410      0.00000
    785      10.0471      0.00000
    786      10.0804      0.00000
    787      10.0807      0.00000
    788      10.2525      0.00000
    789      10.2528      0.00000
    790      10.2563      0.00000
    791      10.2566      0.00000
    792      10.5584      0.00000
    793      10.5589      0.00000
    794      10.5656      0.00000
    795      10.5660      0.00000
    796      10.9216      0.00000
    797      10.9217      0.00000
    798      10.9220      0.00000
    799      10.9220      0.00000
    800      10.9373      0.00000
    801      11.0282      0.00000
    802      11.0288      0.00000
    803      11.0416      0.00000
    804      11.0424      0.00000
    805      11.0448      0.00000
    806      11.0454      0.00000
    807      11.0515      0.00000
    808      11.0516      0.00000
    809      11.0605      0.00000
    810      11.0606      0.00000
    811      11.0867      0.00000
    812      11.0867      0.00000
    813      11.0970      0.00000
    814      11.0970      0.00000
    815      11.1116      0.00000
    816      11.1179      0.00000
    817      11.1460      0.00000
    818      11.1464      0.00000
    819      11.2704      0.00000
    820      11.2710      0.00000
    821      11.2865      0.00000
    822      11.2869      0.00000
    823      11.3052      0.00000
    824      11.3333      0.00000
    825      11.3333      0.00000
    826      11.3802      0.00000
    827      11.3803      0.00000
    828      11.3831      0.00000
    829      11.3832      0.00000
    830      11.3897      0.00000
    831      11.3897      0.00000
    832      11.4281      0.00000
    833      11.4285      0.00000
    834      11.4355      0.00000
    835      11.4360      0.00000
    836      11.5646      0.00000
    837      11.5647      0.00000
    838      11.5930      0.00000
    839      11.5992      0.00000
    840      11.6443      0.00000
    841      11.6444      0.00000
    842      11.6488      0.00000
    843      11.6488      0.00000
    844      11.6717      0.00000
    845      11.6717      0.00000
    846      11.6776      0.00000
    847      11.6781      0.00000
    848      11.6790      0.00000
    849      11.6798      0.00000
    850      11.7350      0.00000
    851      11.7351      0.00000
    852      11.7528      0.00000
    853      11.7536      0.00000
    854      11.7932      0.00000
    855      11.7934      0.00000
    856      11.7948      0.00000
    857      11.7967      0.00000
    858      11.7967      0.00000
    859      11.8219      0.00000
    860      11.8298      0.00000
    861      11.8545      0.00000
    862      11.8548      0.00000
    863      11.8599      0.00000
    864      11.8604      0.00000
    865      11.8652      0.00000
    866      11.8656      0.00000
    867      11.9217      0.00000
    868      11.9223      0.00000
    869      11.9279      0.00000
    870      11.9281      0.00000
    871      11.9943      0.00000
    872      12.0022      0.00000
    873      12.0024      0.00000
    874      12.0406      0.00000
    875      12.0489      0.00000
    876      12.1924      0.00000
    877      12.2161      0.00000
    878      12.2164      0.00000
    879      12.2220      0.00000
    880      12.2221      0.00000
    881      12.2238      0.00000
    882      12.2238      0.00000
    883      12.2296      0.00000
    884      12.2310      0.00000
    885      12.2793      0.00000
    886      12.2794      0.00000
    887      12.4081      0.00000
    888      12.4911      0.00000
    889      12.4911      0.00000
    890      12.5156      0.00000
    891      12.5161      0.00000
    892      12.5484      0.00000
    893      12.5503      0.00000
    894      12.5561      0.00000
    895      12.5578      0.00000
    896      12.6177      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-10.692  -0.065  -0.100  -0.048  -0.150 -11.082  -0.063  -0.097
 -0.065 -10.966   0.035  -0.123  -0.025  -0.063 -11.348   0.034
 -0.100   0.035 -10.509   0.040   0.140  -0.097   0.034 -10.905
 -0.048  -0.123   0.040 -10.716   0.050  -0.047  -0.119   0.039
 -0.150  -0.025   0.140   0.050 -10.657  -0.145  -0.024   0.135
-11.082  -0.063  -0.097  -0.047  -0.145 -11.435  -0.061  -0.093
 -0.063 -11.348   0.034  -0.119  -0.024  -0.061 -11.691   0.033
 -0.097   0.034 -10.905   0.039   0.135  -0.093   0.033 -11.263
 -0.047  -0.119   0.039 -11.105   0.049  -0.045  -0.116   0.038
 -0.145  -0.024   0.135   0.049 -11.049  -0.140  -0.023   0.131
 -0.001   0.000   0.004   0.008   0.005  -0.002   0.000   0.003
 -0.003   0.000   0.008   0.015   0.009  -0.004   0.000   0.007
  0.026  -0.022   0.007   0.007   0.037   0.026  -0.023   0.007
  0.007   0.007   0.049  -0.007  -0.004   0.007   0.008   0.049
  0.033   0.007  -0.013  -0.030  -0.010   0.033   0.007  -0.013
  0.029  -0.029   0.008   0.010   0.047   0.030  -0.029   0.008
  0.010   0.010   0.063  -0.010  -0.005   0.010   0.010   0.063
  0.043   0.010  -0.014  -0.040  -0.015   0.043   0.010  -0.014
 pseudopotential strength for first ion, spin component:           2
 -7.703   0.028   0.222   0.105   0.095  -8.200   0.028   0.215
  0.028  -7.553  -0.031   0.004   0.024   0.028  -8.054  -0.030
  0.222  -0.031  -7.890  -0.008  -0.235   0.215  -0.030  -8.381
  0.105   0.004  -0.008  -7.597  -0.126   0.102   0.004  -0.007
  0.095   0.024  -0.235  -0.126  -7.713   0.092   0.024  -0.227
 -8.200   0.028   0.215   0.102   0.092  -8.654   0.027   0.207
  0.028  -8.054  -0.030   0.004   0.024   0.027  -8.512  -0.029
  0.215  -0.030  -8.381  -0.007  -0.227   0.207  -0.029  -8.830
  0.102   0.004  -0.007  -8.097  -0.122   0.099   0.004  -0.007
  0.092   0.024  -0.227  -0.122  -8.209   0.090   0.023  -0.220
  0.057  -0.016   0.004   0.025  -0.061   0.057  -0.016   0.004
  0.111  -0.031   0.007   0.048  -0.121   0.111  -0.031   0.007
 -0.009   0.027  -0.006  -0.008  -0.034  -0.007   0.024  -0.006
 -0.008  -0.011  -0.042   0.032   0.003  -0.007  -0.010  -0.038
 -0.034  -0.008   0.006   0.032   0.031  -0.031  -0.007   0.004
 -0.016   0.036  -0.009  -0.010  -0.046  -0.014   0.033  -0.009
 -0.010  -0.013  -0.055   0.040   0.003  -0.009  -0.012  -0.050
 -0.043  -0.010   0.010   0.042   0.038  -0.039  -0.009   0.009
 total augmentation occupancy for first ion, spin component:           1
 10.972  -0.293   2.058  -1.579   1.819  -9.319   0.351  -1.312   1.890  -1.205  -0.689   0.115  -0.710  -0.182  -0.977   0.108
 -0.293  10.844   0.348   0.035  -1.922   0.349  -8.539  -0.405   0.038   2.002   0.187  -0.036   0.789  -0.289  -0.032  -0.116
  2.058   0.348   9.202  -2.112  -2.463  -1.309  -0.406  -8.258   1.801   1.631   0.092  -0.065   0.004  -1.302  -0.124   0.011
 -1.579   0.035  -2.112  10.102   0.553   1.892   0.036   1.798  -8.007  -0.838  -0.493   0.046   0.034   0.517   0.744  -0.007
  1.819  -1.922  -2.463   0.553   9.922  -1.205   1.999   1.636  -0.834  -8.391   0.709  -0.077  -1.038   0.223   0.262   0.164
 -9.319   0.349  -1.309   1.892  -1.205   8.933  -0.416   0.645  -2.203   0.689   0.737  -0.141   0.725   0.166   1.079  -0.107
  0.351  -8.539  -0.406   0.036   1.999  -0.416   7.554   0.471  -0.115  -2.096  -0.194   0.042  -0.824   0.310   0.045   0.130
 -1.312  -0.405  -8.258   1.798   1.636   0.645   0.471   8.500  -1.574  -0.882  -0.106   0.062   0.025   1.424   0.032  -0.013
  1.890   0.038   1.801  -8.007  -0.834  -2.203  -0.115  -1.574   7.205   1.128   0.536  -0.072  -0.021  -0.548  -0.805   0.003
 -1.205   2.002   1.631  -0.838  -8.391   0.689  -2.096  -0.882   1.128   8.098  -0.809   0.114   1.103  -0.196  -0.353  -0.183
 -0.689   0.187   0.092  -0.493   0.709   0.737  -0.194  -0.106   0.536  -0.809   3.302  -0.617   0.080   0.038  -0.070  -0.017
  0.115  -0.036  -0.065   0.046  -0.077  -0.141   0.042   0.062  -0.072   0.114  -0.617   0.144  -0.018  -0.004   0.012   0.004
 -0.710   0.789   0.004   0.034  -1.038   0.725  -0.824   0.025  -0.021   1.103   0.080  -0.018   0.625  -0.023   0.074  -0.103
 -0.182  -0.289  -1.302   0.517   0.223   0.166   0.310   1.424  -0.548  -0.196   0.038  -0.004  -0.023   0.511   0.065   0.004
 -0.977  -0.032  -0.124   0.744   0.262   1.079   0.045   0.032  -0.805  -0.353  -0.070   0.012   0.074   0.065   0.439  -0.012
  0.108  -0.116   0.011  -0.007   0.164  -0.107   0.130  -0.013   0.003  -0.183  -0.017   0.004  -0.103   0.004  -0.012   0.020
  0.005   0.041   0.209  -0.056  -0.017  -0.007  -0.049  -0.244   0.071   0.017  -0.006   0.001   0.004  -0.087  -0.010  -0.001
  0.162  -0.006  -0.020  -0.119  -0.048  -0.190   0.002   0.023   0.137   0.070   0.017  -0.003  -0.012  -0.010  -0.078   0.002
 total augmentation occupancy for first ion, spin component:           2
  7.690  -0.024   2.711  -0.247   2.500  -5.102   0.047  -2.089   0.284  -1.988   0.011  -0.036  -0.319  -0.184  -0.193   0.035
 -0.024   9.225   0.070   0.176  -0.878   0.043  -6.249  -0.077  -0.125   0.756  -0.003   0.004   0.277  -0.105  -0.059  -0.015
  2.711   0.070   5.223  -1.985  -3.042  -2.095  -0.084  -3.204   1.638   2.336  -0.078  -0.024   0.024  -0.339  -0.218   0.006
 -0.247   0.176  -1.985   8.204  -0.113   0.288  -0.127   1.631  -5.446  -0.003  -0.083  -0.040   0.014   0.276   0.207  -0.006
  2.500  -0.878  -3.042  -0.113   6.937  -1.994   0.751   2.340   0.003  -4.495   0.054   0.067  -0.341   0.181  -0.038   0.023
 -5.102   0.043  -2.095   0.288  -1.994   3.251  -0.049   1.644  -0.245   1.574  -0.024   0.029   0.228   0.139   0.117  -0.025
  0.047  -6.249  -0.084  -0.127   0.751  -0.049   4.128   0.069   0.089  -0.611   0.006  -0.003  -0.196   0.073   0.040   0.011
 -2.089  -0.077  -3.204   1.631   2.340   1.644   0.069   1.769  -1.310  -1.837   0.059   0.015  -0.024   0.220   0.185  -0.005
  0.284  -0.125   1.638  -5.446   0.003  -0.245   0.089  -1.310   3.525   0.017   0.044   0.029  -0.013  -0.199  -0.140   0.005
 -1.988   0.756   2.336  -0.003  -4.495   1.574  -0.611  -1.837   0.017   2.774  -0.012  -0.050   0.236  -0.140   0.046  -0.017
  0.011  -0.003  -0.078  -0.083   0.054  -0.024   0.006   0.059   0.044  -0.012  -0.100   0.060  -0.008   0.002  -0.001   0.001
 -0.036   0.004  -0.024  -0.040   0.067   0.029  -0.003   0.015   0.029  -0.050   0.060  -0.012   0.001   0.002  -0.000  -0.000
 -0.319   0.277   0.024   0.014  -0.341   0.228  -0.196  -0.024  -0.013   0.236  -0.008   0.001   0.044  -0.004   0.007  -0.003
 -0.184  -0.105  -0.339   0.276   0.181   0.139   0.073   0.220  -0.199  -0.140   0.002   0.002  -0.004   0.040   0.021  -0.000
 -0.193  -0.059  -0.218   0.207  -0.038   0.117   0.040   0.185  -0.140   0.046  -0.001  -0.000   0.007   0.021   0.016  -0.001
  0.035  -0.015   0.006  -0.006   0.023  -0.025   0.011  -0.005   0.005  -0.017   0.001  -0.000  -0.003  -0.000  -0.001   0.000
  0.007   0.002   0.008  -0.001  -0.009  -0.006  -0.000  -0.003   0.001   0.007   0.000  -0.000   0.000  -0.001  -0.001   0.000
  0.000  -0.002  -0.001  -0.006   0.020   0.002   0.001  -0.000   0.004  -0.015   0.002   0.000  -0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.020   7.318
    2        0.504   0.795   6.019   7.317
    3        0.503   0.794   6.020   7.318
    4        0.504   0.795   6.019   7.318
    5        0.503   0.794   6.020   7.317
    6        0.504   0.795   6.019   7.318
    7        0.503   0.794   6.019   7.317
    8        0.503   0.794   6.019   7.317
    9        0.503   0.795   6.020   7.318
   10        0.503   0.794   6.019   7.317
   11        0.503   0.794   6.019   7.317
   12        0.503   0.795   6.020   7.318
   13        0.504   0.795   6.019   7.317
   14        0.503   0.794   6.020   7.317
   15        0.504   0.795   6.019   7.318
   16        0.503   0.794   6.020   7.318
   17        0.504   0.795   6.019   7.317
   18        0.503   0.794   6.020   7.318
   19        0.503   0.794   6.020   7.317
   20        0.504   0.795   6.019   7.317
   21        0.503   0.794   6.020   7.318
   22        0.504   0.795   6.019   7.317
   23        0.503   0.794   6.020   7.317
   24        0.504   0.795   6.019   7.318
   25        0.503   0.794   6.019   7.317
   26        0.503   0.794   6.019   7.317
   27        0.503   0.795   6.020   7.318
   28        0.503   0.794   6.019   7.317
   29        0.503   0.794   6.019   7.317
   30        0.503   0.795   6.020   7.318
   31        0.504   0.795   6.019   7.317
   32        0.503   0.794   6.020   7.317
   33        0.504   0.795   6.019   7.318
   34        0.503   0.794   6.020   7.318
   35        0.504   0.795   6.019   7.317
   36        0.503   0.794   6.020   7.318
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.160
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.160
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.160
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.680
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.680
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.064 576.895 216.6971065.655



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.216   3.305
    3        0.021   0.069   3.215   3.305
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.215   3.305
    6        0.021   0.069   3.216   3.305
    7        0.021   0.069   3.215   3.305
    8        0.021   0.069   3.215   3.305
    9        0.021   0.069   3.215   3.304
   10        0.021   0.069   3.215   3.305
   11        0.021   0.069   3.215   3.305
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.215   3.305
   15        0.021   0.069   3.216   3.305
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.216   3.306
   18        0.021   0.069   3.215   3.305
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.216   3.305
   21        0.021   0.069   3.215   3.305
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.215   3.305
   24        0.021   0.069   3.216   3.305
   25        0.021   0.069   3.215   3.305
   26        0.021   0.069   3.215   3.305
   27        0.021   0.069   3.215   3.304
   28        0.021   0.069   3.215   3.305
   29        0.021   0.069   3.215   3.305
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.215   3.305
   33        0.021   0.069   3.216   3.305
   34        0.021   0.069   3.215   3.305
   35        0.021   0.069   3.216   3.306
   36        0.021   0.069   3.215   3.305
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.295  18.869 115.750 136.914

    CHARGE:  cpu time      0.1283: real time      0.1283
    FORLOC:  cpu time      0.0232: real time      0.0232
    FORNL :  cpu time      1.0277: real time      1.0283
    STRESS:  cpu time      7.2840: real time      7.2883
    FORCOR:  cpu time      1.1229: real time      1.1241
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3256.09625  3256.09625  3256.09625
  Ewald  -23389.40006-17321.73887-19261.15837    -0.08642     0.02476  1363.11094
  Hartree  8097.30350 10876.77910 10220.95543    -0.02816    -0.00271   655.78852
  E(xc)   -6627.02145 -6634.44879 -6631.72093     0.00045     0.00014     2.83970
  Local   -3717.81470-12442.28377 -9891.48112     0.10402    -0.01908 -2058.38539
  n-local -2853.16808 -2777.68216 -2806.83796    -0.00143     0.00099     0.64976
  augment  2454.85019  2406.60356  2426.29536     0.00104    -0.00282    -4.36714
  Kinetic 22780.39457 22637.32262 22688.39626     0.00576    -0.00234    40.62920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.24022     0.64793     0.54493    -0.00476    -0.00105     0.26559
  in kB       0.73982     0.38651     0.32506    -0.00284    -0.00063     0.15843
  external pressure =        0.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2685.85
      direct lattice vectors                 reciprocal lattice vectors
    11.353816161 -0.000003603  0.454626246     0.088204388  0.000000053 -0.003203523
    -0.000009236 16.162930242  0.000012543     0.000000022  0.061869969 -0.000000050
     0.532341492  0.000011753 14.657254037    -0.002735849 -0.000000055  0.068324968

  length of vectors
    11.362914523 16.162930242 14.666917992     0.088262544  0.061869969  0.068379720


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+02 0.192E+02 0.179E+02   0.310E+02 -.187E+02 -.175E+02   0.208E+01 -.537E+00 -.500E+00   -.308E-03 -.365E-02 -.614E-02
   -.334E+02 -.167E+02 0.179E+02   0.315E+02 0.163E+02 -.175E+02   0.203E+01 0.486E+00 -.422E+00   0.152E-02 0.186E-02 -.112E-02
   -.331E+02 0.192E+02 0.179E+02   0.312E+02 -.187E+02 -.175E+02   0.209E+01 -.538E+00 -.503E+00   -.811E-02 0.172E-03 -.319E-02
   -.336E+02 -.165E+02 0.180E+02   0.316E+02 0.161E+02 -.176E+02   0.204E+01 0.489E+00 -.424E+00   0.405E-03 0.508E-02 -.258E-02
   -.330E+02 0.192E+02 0.178E+02   0.310E+02 -.187E+02 -.173E+02   0.208E+01 -.536E+00 -.501E+00   -.284E-02 0.199E-02 -.346E-04
   -.335E+02 -.166E+02 0.179E+02   0.316E+02 0.162E+02 -.175E+02   0.204E+01 0.488E+00 -.425E+00   -.142E-03 0.861E-03 0.686E-03
   -.330E+02 0.165E+02 0.181E+02   0.311E+02 -.161E+02 -.177E+02   0.205E+01 -.529E+00 -.470E+00   0.247E-02 0.531E-02 0.386E-02
   -.327E+02 -.165E+02 0.180E+02   0.308E+02 0.160E+02 -.175E+02   0.203E+01 0.524E+00 -.453E+00   0.627E-02 -.355E-02 -.354E-02
   -.329E+02 0.165E+02 0.181E+02   0.309E+02 -.160E+02 -.177E+02   0.204E+01 -.535E+00 -.458E+00   -.212E-02 0.107E-01 -.622E-02
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 -----------------------------------------------------------------------------------------------
   -.113E+03 -.420E-01 0.108E+03   0.213E-13 -.167E-11 0.425E-12   0.113E+03 0.379E-01 -.112E+03   -.380E-01 -.416E-02 0.328E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59039      3.62907      2.21310        -0.001068      0.000077     -0.005723
      4.51248      1.76154      4.77612         0.003861      0.000801     -0.003566
      1.76727      3.62817      7.09850         0.004440     -0.002647     -0.004815
      4.68939      1.76163      9.66160         0.003535      0.000470     -0.003202
      1.94510      3.62916     11.98413         0.002484     -0.004028     -0.005820
      4.86718      1.76262     14.54788         0.003557      0.003375     -0.003281
      1.58554      9.01254      2.21506         0.000512     -0.001962     -0.005064
      4.51219      7.15024      4.77285        -0.001494      0.000051     -0.003156
      1.76269      9.01208      7.10139         0.001160     -0.001298     -0.001810
      4.69012      7.15041      9.65745         0.000808      0.001574     -0.004647
      1.93995      9.01254     11.98774        -0.001559     -0.000479     -0.003305
      4.86728      7.15071     14.54374         0.001320      0.002067     -0.001957
      1.58483     14.40148      2.21951         0.003245     -0.000799     -0.003661
      4.51742     12.53373      4.76929         0.002266      0.003753     -0.005542
      1.76260     14.40045      7.10575         0.004065     -0.003534     -0.003579
      4.69511     12.53381      9.65556        -0.000827      0.000401     -0.005597
      1.94017     14.40156     11.99117         0.003223     -0.000995     -0.003624
      4.87198     12.53468     14.54079         0.003624      0.002624     -0.005328
      7.26728      3.62907      2.44044        -0.000839     -0.000149     -0.005933
     10.18939      1.76154      5.00342         0.003424      0.000935     -0.003778
      7.44421      3.62817      7.32584         0.004115     -0.002658     -0.004634
     10.36628      1.76163      9.88896         0.003868      0.000789     -0.003621
      7.62199      3.62916     12.21143         0.002398     -0.003855     -0.006073
     10.54408      1.76263     14.77519         0.003366      0.003315     -0.003468
      7.26245      9.01252      2.44238         0.000750     -0.001588     -0.005302
     10.18909      7.15025      5.00014        -0.001221      0.000340     -0.003798
      7.43960      9.01209      7.32871         0.001407     -0.001128     -0.002367
     10.36700      7.15037      9.88483         0.001253      0.002086     -0.005186
      7.61685      9.01258     12.21506        -0.001368     -0.000902     -0.003248
     10.54417      7.15071     14.77105         0.001541      0.002104     -0.002197
      7.26171     14.40144      2.44686         0.003231     -0.000733     -0.002948
     10.19434     12.53373      4.99662         0.002497      0.003756     -0.005511
      7.43951     14.40045      7.33306         0.003750     -0.003150     -0.003517
     10.37203     12.53383      9.88284        -0.000955     -0.000027     -0.005495
      7.61709     14.40158     12.21854         0.002979     -0.001219     -0.003572
     10.54888     12.53468     14.76814         0.003865      0.002791     -0.005543
      1.49415      3.73600      3.99209        -0.000394      0.000054      0.005500
      1.58564      1.89198      1.83753         0.000414     -0.002509     -0.002796
      4.24309      1.64806      1.66823         0.004327      0.000605      0.005079
      4.51625      3.49885      4.40110         0.001438      0.002271     -0.004353
     11.34170      0.49704      4.61519         0.001398     -0.000936     -0.001699
      2.74720      4.89073      1.82709         0.000619      0.002879     -0.002962
      0.12908      4.22742      1.37717        -0.002762     -0.002660     -0.002604
      3.04770      1.17843      3.93408        -0.002999     -0.002979      0.004145
      1.66948      3.73361      8.87743        -0.000052      0.001199      0.007011
      1.76392      1.89126      6.72105         0.000527     -0.000778     -0.002649
      4.42125      1.64667      6.55378         0.002280      0.000382      0.005362
      4.69157      3.49921      9.28836         0.000776      0.001498     -0.005301
     11.51808      0.49684      9.49943         0.001108     -0.000949     -0.001423
      2.92409      4.89039      6.71377        -0.000138      0.002994     -0.002091
      0.30593      4.22649      6.26288        -0.005867     -0.001573      0.001926
      3.22422      1.17945      8.81959        -0.002616     -0.003232      0.001333
      1.84866      3.73568     13.76310        -0.001957      0.000919      0.007592
      1.94177      1.89204     11.60761         0.001648     -0.000965     -0.002288
      4.59939      1.64666     11.43931         0.001691     -0.000062      0.005039
      4.87062      3.50014     14.17322         0.002360      0.000293     -0.004160
     11.69620      0.49797     14.38668         0.002684     -0.001698     -0.002049
      3.10188      4.89093     11.59812        -0.000024      0.003117     -0.002864
      0.48350      4.22693     11.14857        -0.005412     -0.001428      0.000876
      3.40236      1.18011     13.70554        -0.002955     -0.003892      0.002756
      1.49079      9.11297      3.99413         0.001911     -0.000111      0.008188
      1.58451      7.27522      1.84063         0.001796     -0.000808     -0.004482
      4.24050      7.04972      1.66567         0.002592      0.000975      0.005777
      4.51152      8.88733      4.39734         0.002766      0.002656     -0.004199
     11.34598      5.88879      4.61379         0.002244     -0.003166     -0.001817
      2.74138     10.27504      1.82845         0.001147      0.001722     -0.001518
      0.12463      9.61111      1.37760        -0.006221      0.002043     -0.000555
      3.05236      6.55131      3.93357        -0.003674     -0.001030      0.003645
      1.66825      9.11310      8.88058         0.001825     -0.000715      0.005826
      1.76042      7.27464      6.72747         0.003534     -0.002555     -0.003531
      4.41668      7.05000      6.55204         0.000519      0.000186      0.006065
      4.68910      8.88767      9.28276         0.001843      0.001308     -0.004466
     11.52307      5.88805      9.49824         0.001067     -0.002128     -0.001055
      2.91970     10.27351      6.71489         0.002322      0.005543     -0.000937
      0.30308      9.61096      6.26227        -0.006646      0.001972      0.002756
      3.22930      6.55151      8.82006        -0.006365     -0.001904     -0.000211
      1.84438      9.11278     13.76689         0.000495      0.000032      0.006808
      1.93922      7.27546     11.61251         0.002730     -0.003547     -0.004409
      4.59537      7.04993     11.43652         0.000628     -0.000289      0.008613
      4.86499      8.88815     14.16964         0.003390      0.002175     -0.003566
     11.70146      5.88954     14.38458         0.002439     -0.005739     -0.000677
      3.09663     10.27426     11.60146         0.002149      0.002407     -0.002162
      0.48002      9.61114     11.14846        -0.004228      0.001213      0.003158
      3.40778      6.55140     13.70466        -0.006349     -0.001818      0.003394
      1.49460     14.51628      3.99722         0.002788     -0.000157      0.004674
      1.58709     12.66390      1.84612         0.000773     -0.000751     -0.005173
      4.24198     12.42916      1.66248        -0.000190     -0.001071      0.006861
      4.51398     14.27088      4.39290         0.001181      0.000176     -0.002429
     11.35115     11.27194      4.61068        -0.000107     -0.002812     -0.002814
      2.73685     15.66616      1.83023         0.001242      0.000850     -0.001702
      0.11977     14.98399      1.37745        -0.002338      0.003004      0.000792
      3.05587     11.93595      3.93360        -0.005028      0.001605      0.001169
      1.67079     14.51508      8.88332         0.004258     -0.000283      0.005497
      1.76595     12.66291      6.73127         0.002372     -0.000122     -0.004342
      4.42094     12.42726      6.54828        -0.002105     -0.001041      0.007034
      4.69029     14.27091      9.28005         0.000915      0.002737     -0.002954
     11.52885     11.27215      9.49677         0.000477     -0.003294     -0.002928
      2.91493     15.66497      6.71720         0.002576      0.001827     -0.001867
      0.29787     14.98321      6.26340        -0.003532      0.003612      0.002905
      3.23385     11.93539      8.81957        -0.002902      0.002587     -0.002046
      1.84888     14.51640     13.76883         0.003004     -0.000239      0.005163
      1.94398     12.66429     11.61607         0.001483     -0.002724     -0.004286
      4.59887     12.42689     11.43453        -0.000596      0.000046      0.005932
      4.86855     14.27162     14.16359         0.001038      0.000784     -0.002587
     11.70559     11.27240     14.38315        -0.000020     -0.003335     -0.001939
      3.09272     15.66583     11.60298         0.002242      0.002632     -0.001816
      0.47553     14.98516     11.14913        -0.003150      0.002398      0.003704
      3.41051     11.93648     13.70520        -0.005087      0.001984      0.002417
      7.17106      3.73599      4.21943        -0.000186     -0.000027      0.005430
      7.26252      1.89197      2.06487         0.000696     -0.002269     -0.002640
      9.91996      1.64803      1.89552         0.004768      0.000807      0.005019
     10.19314      3.49883      4.62836         0.001867      0.002603     -0.004133
      5.66480      0.49704      4.38790         0.001176     -0.000821     -0.001604
      8.42412      4.89072      2.05443         0.000399      0.002856     -0.003078
      5.80600      4.22742      1.60447        -0.002698     -0.002650     -0.002254
      8.72459      1.17842      4.16140        -0.002766     -0.002950      0.003825
      7.34639      3.73362      9.10479        -0.000183      0.001227      0.006450
      7.44082      1.89125      6.94838         0.000625     -0.000501     -0.002478
     10.09814      1.64668      6.78108         0.002981      0.000523      0.005159
     10.36847      3.49923      9.51568         0.000878      0.000938     -0.005107
      5.84116      0.49683      9.27209         0.001421     -0.001046     -0.001546
      8.60101      4.89040      6.94109        -0.000230      0.002863     -0.002080
      5.98285      4.22650      6.49021        -0.005504     -0.001727      0.002420
      8.90114      1.17946      9.04690        -0.002651     -0.003275      0.001288
      7.52558      3.73568     13.99039        -0.002165      0.001007      0.007732
      7.61866      1.89204     11.83488         0.001465     -0.000736     -0.002205
     10.27626      1.64667     11.66667         0.002174      0.000166      0.005069
     10.54752      3.50014     14.40053         0.002422      0.000422     -0.004103
      6.01934      0.49797     14.15944         0.002590     -0.001485     -0.002100
      8.77876      4.89095     11.82543        -0.000112      0.002948     -0.002835
      6.16038      4.22695     11.37587        -0.005257     -0.001514      0.001057
      9.07920      1.18018     13.93289        -0.002868     -0.004011      0.002419
      7.16770      9.11298      4.22144         0.001728     -0.000136      0.008325
      7.26141      7.27520      2.06792         0.001917     -0.000888     -0.004360
      9.91739      7.04972      1.89296         0.002649      0.001056      0.006098
     10.18844      8.88736      4.62463         0.002564      0.002200     -0.004182
      5.66908      5.88878      4.38654         0.002382     -0.003010     -0.002063
      8.41831     10.27502      2.05578         0.001020      0.001467     -0.001375
      5.80155      9.61114      1.60491        -0.006130      0.001970      0.000062
      8.72925      6.55134      4.16087        -0.003768     -0.001038      0.003610
      7.34515      9.11311      9.10787         0.002069     -0.000749      0.006049
      7.43735      7.27464      6.95477         0.003444     -0.002330     -0.003531
     10.09358      7.05000      6.77929         0.000719      0.000082      0.006741
     10.36600      8.88765      9.51010         0.002170      0.000987     -0.004170
      5.84614      5.88806      9.27091         0.001101     -0.002095     -0.001294
      8.59664     10.27352      6.94218         0.002048      0.005507     -0.000685
      5.98000      9.61098      6.48957        -0.006641      0.001938      0.002633
      8.90624      6.55151      9.04734        -0.006509     -0.001914      0.000087
      7.52129      9.11280     13.99421         0.000753     -0.000039      0.006618
      7.61612      7.27548     11.83986         0.002920     -0.003200     -0.004281
     10.27228      7.04992     11.66388         0.000506     -0.000335      0.009151
     10.54189      8.88814     14.39691         0.003800      0.002438     -0.003402
      6.02456      5.88954     14.15726         0.002482     -0.005739     -0.000734
      8.77352     10.27431     11.82876         0.002180      0.002428     -0.002079
      6.15692      9.61112     11.37575        -0.004244      0.001258      0.003367
      9.08466      6.55137     13.93202        -0.006502     -0.001888      0.003161
      7.17149     14.51626      4.22457         0.003026     -0.000230      0.004673
      7.26397     12.66385      2.07351         0.000969     -0.000539     -0.005047
      9.91886     12.42918      1.88981        -0.000055     -0.001051      0.007358
     10.19090     14.27087      4.62021         0.001396      0.000404     -0.002360
      5.67421     11.27194      4.38333        -0.000162     -0.003062     -0.002718
      8.41371     15.66615      2.05755         0.001124      0.000305     -0.001725
      5.79665     14.98393      1.60481        -0.002625      0.003068      0.000574
      8.73281     11.93591      4.16095        -0.005160      0.001613      0.001256
      7.34770     14.51509      9.11063         0.004185     -0.000290      0.005507
      7.44284     12.66293      6.95856         0.002792     -0.000661     -0.004217
     10.09787     12.42728      6.77561        -0.002578     -0.001126      0.007431
     10.36721     14.27090      9.50731         0.000869      0.003178     -0.003062
      5.85196     11.27216      9.26948         0.000320     -0.003243     -0.003088
      8.59182     15.66498      6.94451         0.002795      0.001968     -0.001894
      5.97475     14.98320      6.49073        -0.003268      0.003519      0.003321
      8.91074     11.93540      9.04689        -0.002926      0.002625     -0.002137
      7.52581     14.51641     13.99621         0.003058     -0.000321      0.004989
      7.62090     12.66431     11.84344         0.001606     -0.002483     -0.004226
     10.27581     12.42692     11.66182        -0.000674      0.000054      0.006014
     10.54544     14.27161     14.39092         0.000929      0.000733     -0.002646
      6.02867     11.27239     14.15582        -0.000106     -0.003075     -0.002008
      8.76964     15.66584     11.83035         0.002230      0.002403     -0.001917
      6.15247     14.98519     11.37646        -0.003021      0.002396      0.003616
      9.08746     11.93646     13.93253        -0.005453      0.002070      0.002225
     11.49367      4.35844      5.12002        -0.003441      0.000198     -0.001793
      2.88352      1.03313      2.33799        -0.001499     -0.004073      0.003641
     11.67010      4.35805     10.00572        -0.001341      0.002205      0.000812
      3.06120      1.03251      7.22341        -0.000285     -0.002903      0.003069
     11.84875      4.35917     14.89137        -0.001647      0.001720      0.004738
      3.23916      1.03328     12.10947        -0.000325     -0.003942      0.001031
     11.49164      9.74173      5.11955        -0.002931      0.001163     -0.000403
      2.88748      6.42087      2.33616        -0.002893     -0.001696      0.003846
     11.66900      9.74195     10.00570        -0.002556      0.001025      0.003133
      3.06381      6.42066      7.22265        -0.001726     -0.001694      0.002856
     11.84531      9.74213     14.89208        -0.002281      0.001646      0.003029
      3.24241      6.42102     12.10734        -0.001460     -0.000328     -0.002267
     11.48826     15.12972      5.12197        -0.001634      0.003415      0.001637
      2.88865     11.80495      2.33613        -0.000808     -0.001560      0.000767
     11.66498     15.13001     10.00764        -0.001102      0.003932      0.003343
      3.06720     11.80378      7.22191        -0.001743     -0.001251      0.003859
     11.84268     15.13052     14.89312        -0.000900      0.002911      0.004202
      3.24443     11.80456     12.10773        -0.003275     -0.000054     -0.001428
      5.81677      4.35844      4.89274        -0.003384     -0.000054     -0.001331
      8.56042      1.03311      2.56530        -0.002059     -0.003842      0.004058
      5.99316      4.35807      9.77841        -0.000874      0.001907      0.000931
      8.73812      1.03252      7.45071        -0.001033     -0.003194      0.003312
      6.17185      4.35917     14.66405        -0.001525      0.001743      0.004323
      8.91604      1.03330     12.33681        -0.000141     -0.003800      0.001389
      5.81471      9.74173      4.89223        -0.002834      0.001497     -0.000570
      8.56438      6.42086      2.56347        -0.003085     -0.001510      0.003801
      5.99210      9.74195      9.77838        -0.002510      0.001590      0.003217
      8.74074      6.42067      7.44995        -0.001995     -0.002164      0.002443
      6.16840      9.74214     14.66477        -0.001975      0.001875      0.002858
      8.91930      6.42102     12.33469        -0.001498      0.000037     -0.002162
      5.81134     15.12971      4.89469        -0.001658      0.003921      0.001234
      8.56558     11.80493      2.56349        -0.001285     -0.001820     -0.000015
      5.98808     15.13002      9.78034        -0.001092      0.003445      0.003447
      8.74410     11.80380      7.44923        -0.001763     -0.001463      0.003521
      6.16578     15.13052     14.66585        -0.000980      0.002669      0.004361
      8.92139     11.80461     12.33505        -0.003738     -0.000664     -0.001685
 -----------------------------------------------------------------------------------
    total drift:                               -0.112765     -0.008181     -4.302045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2068.15919437 eV

  energy  without entropy=    -2068.15919437  energy(sigma->0) =    -2068.15919437

 d Force = 0.1900250E-03[ 0.997E-04, 0.280E-03]  d Energy = 0.4383894E-03-0.248E-03
 d Force = 0.1257543E+00[ 0.125E+00, 0.126E+00]  d Ewald  = 0.1891075E+01-0.177E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.8850: real time      2.8861


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000438  1 .order   -0.000260   -0.000420   -0.000101
  (g-gl).g = 0.998E-03      g.g   = 0.904E-03  gl.gl    = 0.184E-02
 g(Force)  = 0.700E-03   g(Stress)= 0.204E-03 ortho     = 0.335E-04
 gamma     =   0.54322
 trial     =   0.45507
 opt step  =   0.59934  (harmonic =   0.59934) maximal distance =0.00049302
 next E    = -2068.159032   (d E  =  -0.00028)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     65.9785: real time     66.1275
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.503   0.794   6.020   7.318
    2        0.504   0.795   6.019   7.317
    3        0.503   0.794   6.020   7.318
    4        0.504   0.795   6.019   7.318
    5        0.503   0.794   6.020   7.317
    6        0.504   0.795   6.019   7.318
    7        0.503   0.794   6.019   7.317
    8        0.503   0.794   6.019   7.317
    9        0.503   0.795   6.020   7.318
   10        0.503   0.794   6.019   7.317
   11        0.503   0.794   6.019   7.317
   12        0.503   0.795   6.020   7.318
   13        0.504   0.795   6.019   7.317
   14        0.503   0.794   6.020   7.317
   15        0.504   0.795   6.019   7.318
   16        0.503   0.794   6.020   7.318
   17        0.504   0.795   6.019   7.317
   18        0.503   0.794   6.020   7.318
   19        0.503   0.794   6.020   7.317
   20        0.504   0.795   6.019   7.317
   21        0.503   0.794   6.020   7.318
   22        0.504   0.795   6.019   7.317
   23        0.503   0.794   6.020   7.317
   24        0.504   0.795   6.019   7.318
   25        0.503   0.794   6.019   7.317
   26        0.503   0.794   6.019   7.317
   27        0.503   0.795   6.020   7.318
   28        0.503   0.794   6.019   7.317
   29        0.503   0.794   6.019   7.317
   30        0.503   0.795   6.020   7.318
   31        0.504   0.795   6.019   7.317
   32        0.503   0.794   6.020   7.317
   33        0.504   0.795   6.019   7.318
   34        0.503   0.794   6.020   7.318
   35        0.504   0.795   6.019   7.317
   36        0.503   0.794   6.020   7.318
   37        1.599   3.544   0.000   5.143
   38        1.600   3.542   0.000   5.142
   39        1.599   3.544   0.000   5.143
   40        1.600   3.542   0.000   5.142
   41        1.598   3.563   0.000   5.160
   42        1.598   3.562   0.000   5.160
   43        1.598   3.561   0.000   5.159
   44        1.598   3.562   0.000   5.160
   45        1.599   3.544   0.000   5.143
   46        1.600   3.542   0.000   5.141
   47        1.599   3.544   0.000   5.143
   48        1.600   3.542   0.000   5.142
   49        1.598   3.563   0.000   5.160
   50        1.598   3.562   0.000   5.160
   51        1.598   3.561   0.000   5.159
   52        1.598   3.562   0.000   5.160
   53        1.599   3.544   0.000   5.143
   54        1.600   3.542   0.000   5.142
   55        1.599   3.544   0.000   5.143
   56        1.600   3.542   0.000   5.142
   57        1.598   3.562   0.000   5.160
   58        1.598   3.562   0.000   5.160
   59        1.598   3.561   0.000   5.159
   60        1.598   3.562   0.000   5.160
   61        1.599   3.544   0.000   5.143
   62        1.600   3.542   0.000   5.141
   63        1.599   3.544   0.000   5.143
   64        1.600   3.542   0.000   5.141
   65        1.598   3.562   0.000   5.160
   66        1.598   3.562   0.000   5.160
   67        1.598   3.562   0.000   5.160
   68        1.598   3.562   0.000   5.160
   69        1.599   3.544   0.000   5.143
   70        1.600   3.542   0.000   5.141
   71        1.599   3.544   0.000   5.143
   72        1.600   3.542   0.000   5.141
   73        1.598   3.562   0.000   5.160
   74        1.598   3.562   0.000   5.160
   75        1.598   3.562   0.000   5.160
   76        1.598   3.562   0.000   5.160
   77        1.599   3.544   0.000   5.143
   78        1.600   3.542   0.000   5.141
   79        1.599   3.544   0.000   5.143
   80        1.600   3.542   0.000   5.141
   81        1.598   3.562   0.000   5.160
   82        1.598   3.562   0.000   5.160
   83        1.598   3.562   0.000   5.160
   84        1.598   3.562   0.000   5.160
   85        1.599   3.544   0.000   5.143
   86        1.600   3.542   0.000   5.142
   87        1.599   3.544   0.000   5.143
   88        1.600   3.542   0.000   5.142
   89        1.598   3.562   0.000   5.160
   90        1.598   3.563   0.000   5.160
   91        1.598   3.562   0.000   5.160
   92        1.598   3.561   0.000   5.159
   93        1.599   3.544   0.000   5.143
   94        1.600   3.542   0.000   5.142
   95        1.599   3.544   0.000   5.143
   96        1.600   3.542   0.000   5.142
   97        1.598   3.562   0.000   5.160
   98        1.598   3.562   0.000   5.160
   99        1.598   3.562   0.000   5.160
  100        1.598   3.561   0.000   5.159
  101        1.599   3.544   0.000   5.143
  102        1.600   3.542   0.000   5.142
  103        1.599   3.544   0.000   5.143
  104        1.600   3.542   0.000   5.141
  105        1.598   3.562   0.000   5.160
  106        1.598   3.563   0.000   5.160
  107        1.598   3.562   0.000   5.160
  108        1.598   3.561   0.000   5.159
  109        1.599   3.544   0.000   5.143
  110        1.600   3.542   0.000   5.142
  111        1.599   3.544   0.000   5.143
  112        1.600   3.542   0.000   5.142
  113        1.598   3.563   0.000   5.160
  114        1.598   3.562   0.000   5.160
  115        1.598   3.561   0.000   5.159
  116        1.598   3.562   0.000   5.160
  117        1.599   3.544   0.000   5.143
  118        1.600   3.542   0.000   5.141
  119        1.599   3.544   0.000   5.143
  120        1.600   3.542   0.000   5.142
  121        1.598   3.563   0.000   5.160
  122        1.598   3.562   0.000   5.160
  123        1.598   3.561   0.000   5.159
  124        1.598   3.562   0.000   5.160
  125        1.599   3.544   0.000   5.143
  126        1.600   3.542   0.000   5.142
  127        1.599   3.544   0.000   5.143
  128        1.600   3.542   0.000   5.142
  129        1.598   3.562   0.000   5.160
  130        1.598   3.562   0.000   5.160
  131        1.598   3.561   0.000   5.159
  132        1.598   3.562   0.000   5.160
  133        1.599   3.544   0.000   5.143
  134        1.600   3.542   0.000   5.141
  135        1.599   3.544   0.000   5.143
  136        1.600   3.542   0.000   5.141
  137        1.598   3.562   0.000   5.160
  138        1.598   3.562   0.000   5.160
  139        1.598   3.562   0.000   5.160
  140        1.598   3.562   0.000   5.160
  141        1.599   3.544   0.000   5.143
  142        1.600   3.542   0.000   5.141
  143        1.599   3.544   0.000   5.143
  144        1.600   3.542   0.000   5.141
  145        1.598   3.562   0.000   5.160
  146        1.598   3.562   0.000   5.160
  147        1.598   3.562   0.000   5.160
  148        1.598   3.562   0.000   5.160
  149        1.599   3.544   0.000   5.143
  150        1.600   3.542   0.000   5.141
  151        1.599   3.544   0.000   5.143
  152        1.600   3.542   0.000   5.141
  153        1.598   3.562   0.000   5.160
  154        1.598   3.562   0.000   5.160
  155        1.598   3.562   0.000   5.160
  156        1.598   3.562   0.000   5.160
  157        1.599   3.544   0.000   5.143
  158        1.600   3.542   0.000   5.142
  159        1.599   3.544   0.000   5.143
  160        1.600   3.542   0.000   5.142
  161        1.598   3.562   0.000   5.160
  162        1.598   3.563   0.000   5.160
  163        1.598   3.562   0.000   5.160
  164        1.598   3.561   0.000   5.159
  165        1.599   3.544   0.000   5.143
  166        1.600   3.542   0.000   5.142
  167        1.599   3.544   0.000   5.143
  168        1.600   3.542   0.000   5.142
  169        1.598   3.562   0.000   5.160
  170        1.598   3.562   0.000   5.160
  171        1.598   3.562   0.000   5.160
  172        1.598   3.561   0.000   5.159
  173        1.599   3.544   0.000   5.143
  174        1.600   3.542   0.000   5.142
  175        1.599   3.544   0.000   5.143
  176        1.600   3.542   0.000   5.142
  177        1.598   3.562   0.000   5.160
  178        1.598   3.563   0.000   5.160
  179        1.598   3.562   0.000   5.160
  180        1.598   3.561   0.000   5.159
  181        0.659   1.021   0.000   1.680
  182        0.659   1.021   0.000   1.680
  183        0.659   1.021   0.000   1.680
  184        0.659   1.021   0.000   1.680
  185        0.659   1.020   0.000   1.679
  186        0.659   1.021   0.000   1.680
  187        0.659   1.021   0.000   1.680
  188        0.659   1.021   0.000   1.680
  189        0.659   1.021   0.000   1.680
  190        0.659   1.021   0.000   1.680
  191        0.659   1.021   0.000   1.680
  192        0.659   1.021   0.000   1.680
  193        0.659   1.021   0.000   1.680
  194        0.659   1.021   0.000   1.680
  195        0.659   1.021   0.000   1.680
  196        0.659   1.020   0.000   1.679
  197        0.659   1.021   0.000   1.680
  198        0.659   1.021   0.000   1.680
  199        0.659   1.021   0.000   1.680
  200        0.659   1.021   0.000   1.680
  201        0.659   1.021   0.000   1.680
  202        0.659   1.021   0.000   1.680
  203        0.659   1.020   0.000   1.679
  204        0.659   1.021   0.000   1.680
  205        0.659   1.021   0.000   1.680
  206        0.659   1.021   0.000   1.680
  207        0.659   1.021   0.000   1.680
  208        0.659   1.021   0.000   1.680
  209        0.659   1.021   0.000   1.680
  210        0.659   1.021   0.000   1.680
  211        0.659   1.021   0.000   1.680
  212        0.659   1.021   0.000   1.680
  213        0.659   1.021   0.000   1.680
  214        0.659   1.020   0.000   1.679
  215        0.659   1.021   0.000   1.680
  216        0.659   1.021   0.000   1.680
--------------------------------------------------
tot        272.064 576.895 216.6971065.655



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.021   0.069   3.215   3.305
    2        0.021   0.069   3.216   3.305
    3        0.021   0.069   3.215   3.305
    4        0.021   0.069   3.215   3.305
    5        0.021   0.069   3.215   3.305
    6        0.021   0.069   3.216   3.305
    7        0.021   0.069   3.215   3.305
    8        0.021   0.069   3.215   3.305
    9        0.021   0.069   3.215   3.304
   10        0.021   0.069   3.215   3.305
   11        0.021   0.069   3.215   3.305
   12        0.021   0.069   3.215   3.305
   13        0.021   0.069   3.215   3.305
   14        0.021   0.069   3.215   3.305
   15        0.021   0.069   3.216   3.305
   16        0.021   0.069   3.215   3.305
   17        0.021   0.069   3.216   3.306
   18        0.021   0.069   3.215   3.305
   19        0.021   0.069   3.215   3.305
   20        0.021   0.069   3.216   3.305
   21        0.021   0.069   3.215   3.305
   22        0.021   0.069   3.215   3.305
   23        0.021   0.069   3.215   3.305
   24        0.021   0.069   3.216   3.305
   25        0.021   0.069   3.215   3.305
   26        0.021   0.069   3.215   3.305
   27        0.021   0.069   3.215   3.304
   28        0.021   0.069   3.215   3.305
   29        0.021   0.069   3.215   3.305
   30        0.021   0.069   3.215   3.305
   31        0.021   0.069   3.215   3.305
   32        0.021   0.069   3.215   3.305
   33        0.021   0.069   3.216   3.305
   34        0.021   0.069   3.215   3.305
   35        0.021   0.069   3.216   3.306
   36        0.021   0.069   3.215   3.305
   37        0.006   0.138   0.000   0.144
   38        0.006   0.117   0.000   0.123
   39        0.006   0.137   0.000   0.143
   40        0.006   0.118   0.000   0.124
   41        0.009   0.045   0.000   0.054
   42        0.009   0.045   0.000   0.053
   43        0.012   0.131   0.000   0.143
   44        0.012   0.130   0.000   0.142
   45        0.006   0.138   0.000   0.144
   46        0.006   0.117   0.000   0.123
   47        0.006   0.136   0.000   0.143
   48        0.006   0.118   0.000   0.124
   49        0.009   0.045   0.000   0.054
   50        0.009   0.045   0.000   0.053
   51        0.012   0.131   0.000   0.143
   52        0.012   0.130   0.000   0.142
   53        0.006   0.138   0.000   0.144
   54        0.006   0.117   0.000   0.123
   55        0.006   0.137   0.000   0.143
   56        0.006   0.118   0.000   0.124
   57        0.009   0.045   0.000   0.054
   58        0.009   0.045   0.000   0.053
   59        0.012   0.131   0.000   0.143
   60        0.012   0.130   0.000   0.142
   61        0.006   0.137   0.000   0.144
   62        0.006   0.118   0.000   0.124
   63        0.006   0.137   0.000   0.144
   64        0.006   0.118   0.000   0.124
   65        0.009   0.045   0.000   0.054
   66        0.009   0.045   0.000   0.054
   67        0.012   0.131   0.000   0.143
   68        0.012   0.131   0.000   0.142
   69        0.006   0.137   0.000   0.144
   70        0.006   0.118   0.000   0.124
   71        0.006   0.137   0.000   0.144
   72        0.006   0.118   0.000   0.124
   73        0.009   0.045   0.000   0.054
   74        0.009   0.045   0.000   0.054
   75        0.012   0.131   0.000   0.142
   76        0.012   0.131   0.000   0.143
   77        0.006   0.137   0.000   0.144
   78        0.006   0.118   0.000   0.124
   79        0.006   0.137   0.000   0.144
   80        0.006   0.118   0.000   0.124
   81        0.009   0.045   0.000   0.054
   82        0.009   0.045   0.000   0.054
   83        0.012   0.131   0.000   0.142
   84        0.012   0.131   0.000   0.142
   85        0.006   0.137   0.000   0.143
   86        0.006   0.118   0.000   0.124
   87        0.006   0.138   0.000   0.144
   88        0.006   0.117   0.000   0.123
   89        0.009   0.045   0.000   0.053
   90        0.009   0.045   0.000   0.054
   91        0.012   0.130   0.000   0.142
   92        0.012   0.131   0.000   0.143
   93        0.006   0.137   0.000   0.143
   94        0.006   0.118   0.000   0.124
   95        0.006   0.138   0.000   0.144
   96        0.006   0.117   0.000   0.123
   97        0.009   0.045   0.000   0.053
   98        0.009   0.045   0.000   0.054
   99        0.012   0.130   0.000   0.142
  100        0.012   0.131   0.000   0.143
  101        0.006   0.136   0.000   0.143
  102        0.006   0.118   0.000   0.124
  103        0.006   0.138   0.000   0.144
  104        0.006   0.117   0.000   0.123
  105        0.009   0.045   0.000   0.053
  106        0.009   0.045   0.000   0.054
  107        0.012   0.130   0.000   0.142
  108        0.012   0.131   0.000   0.143
  109        0.006   0.138   0.000   0.144
  110        0.006   0.117   0.000   0.123
  111        0.006   0.137   0.000   0.143
  112        0.006   0.118   0.000   0.124
  113        0.009   0.045   0.000   0.054
  114        0.009   0.045   0.000   0.053
  115        0.012   0.131   0.000   0.143
  116        0.012   0.130   0.000   0.142
  117        0.006   0.138   0.000   0.144
  118        0.006   0.117   0.000   0.123
  119        0.006   0.136   0.000   0.143
  120        0.006   0.118   0.000   0.124
  121        0.009   0.045   0.000   0.054
  122        0.009   0.045   0.000   0.053
  123        0.012   0.131   0.000   0.143
  124        0.012   0.130   0.000   0.142
  125        0.006   0.138   0.000   0.144
  126        0.006   0.117   0.000   0.123
  127        0.006   0.137   0.000   0.143
  128        0.006   0.118   0.000   0.124
  129        0.009   0.045   0.000   0.054
  130        0.009   0.045   0.000   0.053
  131        0.012   0.131   0.000   0.143
  132        0.012   0.130   0.000   0.142
  133        0.006   0.137   0.000   0.144
  134        0.006   0.118   0.000   0.124
  135        0.006   0.137   0.000   0.144
  136        0.006   0.118   0.000   0.124
  137        0.009   0.045   0.000   0.054
  138        0.009   0.045   0.000   0.054
  139        0.012   0.131   0.000   0.143
  140        0.012   0.131   0.000   0.142
  141        0.006   0.137   0.000   0.144
  142        0.006   0.118   0.000   0.124
  143        0.006   0.137   0.000   0.144
  144        0.006   0.118   0.000   0.124
  145        0.009   0.045   0.000   0.054
  146        0.009   0.045   0.000   0.054
  147        0.012   0.131   0.000   0.142
  148        0.012   0.131   0.000   0.143
  149        0.006   0.137   0.000   0.144
  150        0.006   0.118   0.000   0.124
  151        0.006   0.137   0.000   0.144
  152        0.006   0.118   0.000   0.124
  153        0.009   0.045   0.000   0.054
  154        0.009   0.045   0.000   0.054
  155        0.012   0.131   0.000   0.142
  156        0.012   0.131   0.000   0.142
  157        0.006   0.137   0.000   0.143
  158        0.006   0.118   0.000   0.124
  159        0.006   0.138   0.000   0.144
  160        0.006   0.117   0.000   0.123
  161        0.009   0.045   0.000   0.053
  162        0.009   0.045   0.000   0.054
  163        0.012   0.130   0.000   0.142
  164        0.012   0.131   0.000   0.143
  165        0.006   0.137   0.000   0.143
  166        0.006   0.118   0.000   0.124
  167        0.006   0.138   0.000   0.144
  168        0.006   0.117   0.000   0.123
  169        0.009   0.045   0.000   0.053
  170        0.009   0.045   0.000   0.054
  171        0.012   0.130   0.000   0.142
  172        0.012   0.131   0.000   0.143
  173        0.006   0.136   0.000   0.143
  174        0.006   0.118   0.000   0.124
  175        0.006   0.138   0.000   0.144
  176        0.006   0.117   0.000   0.123
  177        0.009   0.045   0.000   0.053
  178        0.009   0.045   0.000   0.054
  179        0.012   0.130   0.000   0.142
  180        0.012   0.131   0.000   0.143
  181        0.010   0.024   0.000   0.035
  182        0.010   0.024   0.000   0.035
  183        0.010   0.024   0.000   0.035
  184        0.011   0.024   0.000   0.035
  185        0.010   0.024   0.000   0.035
  186        0.011   0.024   0.000   0.035
  187        0.010   0.024   0.000   0.035
  188        0.010   0.024   0.000   0.035
  189        0.010   0.024   0.000   0.035
  190        0.010   0.024   0.000   0.035
  191        0.010   0.024   0.000   0.035
  192        0.010   0.024   0.000   0.035
  193        0.011   0.024   0.000   0.035
  194        0.010   0.024   0.000   0.035
  195        0.010   0.024   0.000   0.035
  196        0.010   0.024   0.000   0.035
  197        0.011   0.024   0.000   0.035
  198        0.010   0.024   0.000   0.035
  199        0.010   0.024   0.000   0.035
  200        0.010   0.024   0.000   0.035
  201        0.010   0.024   0.000   0.035
  202        0.011   0.024   0.000   0.035
  203        0.010   0.024   0.000   0.035
  204        0.011   0.024   0.000   0.035
  205        0.010   0.024   0.000   0.035
  206        0.010   0.024   0.000   0.035
  207        0.010   0.024   0.000   0.035
  208        0.010   0.024   0.000   0.035
  209        0.010   0.024   0.000   0.035
  210        0.010   0.024   0.000   0.035
  211        0.011   0.024   0.000   0.035
  212        0.010   0.024   0.000   0.035
  213        0.010   0.024   0.000   0.035
  214        0.010   0.024   0.000   0.035
  215        0.011   0.024   0.000   0.035
  216        0.010   0.024   0.000   0.035
--------------------------------------------------
tot          2.295  18.869 115.750 136.914


 total amount of memory used by VASP MPI-rank0    78321. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      13426. kBytes
   fftplans  :       6061. kBytes
   grid      :      15171. kBytes
   one-center:       1679. kBytes
   wavefun   :      11984. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7058.321
                            User time (sec):     6993.730
                          System time (sec):       64.591
                         Elapsed time (sec):     7074.787
  
                   Maximum memory used (kb):      427136.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3195836
                          Major page faults:          712
                 Voluntary context switches:        45545
