# computational parameters (default values commented out for reference)
# 04-10-16

computer='balena'
prefix='res2_rel-pz'
filnam='res2'

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

RESULTS='results234'
TMP='tmp_234'

hnu=97		 # 97, 118

nats=12          # 12
ntyp=2           # 2
nband=108        # 18
ecut=70.00       # 51
rcut=350.00      # 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

# copied from Res2 run #231

nats=12          # 12
ntyp=2           # 2
nband=114        # 60
ecut=70.00       # 51
rcut=350.00      # 274
elthresh=1.0d-9  # 1E-12
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

    celldmA=6.352
    celldm1=12.0035
    celldm2=1.01458  
    celldm3=1.00598
    celldm4=-0.026351
    celldm5=-0.2616838613
    celldm6=-0.4843516

phthresh=1.0d-12  # 1.0d-12
pthresh=0.5       # 0.5
mass_Re=186.21    # Re
mass_Mo=95.94     # Mo
mass_Se=78.96     # Se
mass_S=32.065     # S

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






