# computational parameters (default values commented out for reference)
# 10-11-16

computer='balena'
prefix='rel-pbesol'
filnam='res2'

# offsets of BZ zone central point
curved=0
MM=0
NN=0

RESULTS='results242'
TMP='tmp_242'

nats=12          # 12
ntyp=2           # 2
nband=114        # 18
ecut=60.00       # 51
rcut=300.00      # 274
elthresh=1.0d-9  # 1E-10
fthresh=1.0d-4    # 1E-4
ethresh=1.0d-5    # 1E-5
nkx=12            # 4
nky=12           # 4
nkz=12           # 4
lspinorb='.true.' # false
noncolin='.true.' # false

# derived from #406 fitting and used as inputs to #407 vcr-rx

celldmA=6.310
celldmB=6.410
celldmC=6.316
celldm_BC_alph=-0.0278170 
celldm_AC_beta=-0.26341848
celldm_AB_gamm=-0.48146305

celldm1_Bohr=12.4395
celldm2_Bohr=1.0191
celldm3_Bohr=1.0188
celldm4_Bohr=-0.03211
celldm5_Bohr=-0.25713
celldm6_Bohr=-0.48344

mass_Re=186.21    # Re
mass_Mo=95.94     # Mo
mass_Se=78.96     # Se
mass_S=32.065     # S

atom1='Re  '$mass_Re'  Re.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF'
atom2='S   '$mass_S'    S.rel-pbesol-n-kjpaw_psl.1.0.0.UPF' 




