# computational parameters (default values commented out for reference)
# starting point is #127
# 15/12/16

computer='balena'
prefix='res2_rlpz3D'
filnam='res2'

# offsets of BZ zone central point
curved=1
MM=0
NN=0

RESULTS='results267'
TMP='tmp_267'

nats=12          # 12
ntyp=2           # 2
nband=116        # 108
ecut=70.00       # 51
rcut=350.00      # 274
elthresh=1.0d-11 # 1E-12
fthresh=1.0d-4   # 1E-4
ethresh=1.0d-5   # 1E-5
pthresh=0.05     # 0.05
nkx=12              # 4
nky=12              # 4
nkz=12              # 4
lspinorb='.true.' # false
noncolin='.true.' # false

    celldm1=11.881
    celldm2=1.0191304348  
    celldm3=1.0102000000
    celldm4=-0.026351421
    celldm5=-0.2616838613
    celldm6=-0.4843516

phthresh=1.0d-12  # 1.0d-12

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' 




