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relax
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relax
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cat > scf.in << EOF
&control
calculation = 'vc-relax' ,
prefix = 'pwscf' ,
outdir = 'OUT/' ,
pseudo_dir = 'pseudo/' ,
disk_io = 'none' ,
etot_conv_thr = 1.0d-10 ,
forc_conv_thr = 1.0d-5 ,
/
&system
ibrav = 0 ,
ecutwfc = 80 ,
occupations = 'smearing' ,
smearing = 'mp',
degauss = 0.02 ,
nat = 14 ,
ntyp = 3 ,
/
&electrons
conv_thr = 1.0d-8 ,
diagonalization = 'cg' ,
mixing_mode = 'plain' ,
startingpot = 'atomic' ,
startingwfc = 'atomic+random' ,
mixing_beta = 0.6 ,
/
&ions
ion_dynamics = 'bfgs' ,
/
&cell
cell_dynamics = 'bfgs' ,
cell_factor = 4.0 ,
press = 2000 ,
press_conv_thr = 1.0d-3 ,
cell_dofree = 'all',
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF
Ca 40.078 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom}
3.5199999809 0.0000000000 0.0000000000
0.0000000000 3.5199999809 0.0000000000
0.0000000000 0.0000000000 3.5199999809
ATOMIC_POSITIONS {crystal}
Mg 0.000000000 0.000000000 0.000000000
Ca 0.500000000 0.500000000 0.500000000
H 0.000000000 0.500000000 0.749999966
H 0.000000000 0.500000000 0.250000000
H 0.749999966 0.000000000 0.500000000
H 0.250000000 0.000000000 0.500000000
H 0.500000000 0.749999966 0.000000000
H 0.500000000 0.250000000 0.000000000
H 0.500000000 0.000000000 0.250000000
H 0.500000000 0.000000000 0.749999966
H 0.000000000 0.749999966 0.500000000
H 0.000000000 0.250000000 0.500000000
H 0.749999966 0.500000000 0.000000000
H 0.250000000 0.500000000 0.000000000
K_POINTS automatic
8 8 8 0 0 0
EOF
# mpirun -np 14 pw.x < scf.in > scf.out