'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Fe', 'Fe',
'Fe', 'Fe', z_atoms[i], z_atoms[i], z_atoms[i], z_atoms[i]
],
coords=[(0.25, 0.25, 0.25), (0.75, 0.25, 0.75), (0.25, 0.75, 0.75),
(0.75, 0.75, 0.25), (0.5, 0.5, 0.0), (0.0, 0.0, 0.0),
(0.5, 0.0, 0.5), (0.0, 0.5, 0.5), (0.5, 0.0, 0.0),
(0.0, 0.5, 0.0), (0.0, 0.0, 0.5), (0.5, 0.5, 0.5),
(0.25, 0.75, 0.25), (0.75, 0.25, 0.25), (0.25, 0.25, 0.75),
(0.75, 0.75, 0.75)],
)
poscar = inputs.Poscar(cell)
potcar = inputs.Potcar(symbols=['Rh_pv', 'Fe', z_potentials[i]],
functional="PBE_54")
kpoints = inputs.Kpoints(kpts=[[7, 7, 7]])
incar = inputs.Incar({
'LCHARG': True,
'LWAVE': True,
'ICHARG': 1,
'IBRION': 2,
'ISIF': 3,
'POTIM': 0.1,
'PREC': 'Accurate',
'ENCUT': 460,
'EDIFF': 1e-7,
'EDIFFG': 1e-3,
'ISMEAR': 1,
'SIGMA': 0.1,
'ISPIN': 2,
for i in range(len(z_atoms)):
if not os.path.isdir('DOS/regular/step2/{}'.format(z_atoms[i])):
os.makedirs('DOS/regular/step2/{}'.format(z_atoms[i]))
os.link('DOS/regular/step1/{}/CHGCAR'.format(z_atoms[i]),
'DOS/regular/step2/{}/CHGCAR'.format(z_atoms[i]))
cell = Structure.from_file('DOS/regular/step1/{}/POSCAR'.format(
z_atoms[i]))
poscar = inputs.Poscar(cell)
potcar = inputs.Potcar(symbols=['Rh_pv', 'Fe', z_potentials[i]],
functional="PBE_54")
kpoints = inputs.Kpoints(kpts=[[15, 15, 15]])
incar = inputs.Incar({
'LCHARG': False,
'LWAVE': False,
'ICHARG': 11,
'IBRION': 2,
'ISIF': 3,
'POTIM': 0.1,
'PREC': 'Accurate',
'ENCUT': 460,
'EDIFF': 1e-7,
'EDIFFG': 1e-3,
'ISMEAR': 1,
'SIGMA': 0.01,
'ISPIN': 2,
for i in range(len(z_atoms)):
if not os.path.isdir('DOS/regular/step1/{}'.format(z_atoms[i])):
os.makedirs('DOS/regular/step1/{}'.format(z_atoms[i]))
cell = Structure.from_file('{}/ION/regular/{}/FIM1/CONTCAR'.format(
os.getcwd(), z_atoms[i]))
cell = SpacegroupAnalyzer(cell).find_primitive()
poscar = inputs.Poscar(cell)
potcar = inputs.Potcar(symbols=['Rh_pv', 'Fe', z_potentials[i]],
functional="PBE_54")
kpoints = inputs.Kpoints(kpts=[[11, 11, 11]])
incar = inputs.Incar({
'LCHARG': True,
'LWAVE': True,
'ICHARG': 1,
'IBRION': 2,
'ISIF': 3,
'POTIM': 0.1,
'PREC': 'Accurate',
'ENCUT': 460,
'EDIFF': 1e-7,
'EDIFFG': 1e-3,
'ISMEAR': 1,
'SIGMA': 0.1,
'ISPIN': 2,
if not os.path.isdir('band/regular/step2/{}'.format(z_atoms[i])):
os.makedirs('band/regular/step2/{}'.format(z_atoms[i]))
os.link('band/regular/step1/{}/CHGCAR'.format(z_atoms[i]),
'band/regular/step2/{}/CHGCAR'.format(z_atoms[i]))
cell = Structure.from_file('band/regular/step1/{}/POSCAR'.format(
z_atoms[i]))
poscar = inputs.Poscar(cell)
potcar = inputs.Potcar(symbols=['Rh_pv', 'Fe', z_potentials[i]],
functional="PBE_54")
kpath = HighSymmKpath(cell)
kpoints = inputs.Kpoints().automatic_linemode(100, kpath)
incar = inputs.Incar({
'LCHARG': False,
'LWAVE': False,
'ICHARG': 11,
'IBRION': 2,
'ISIF': 3,
'POTIM': 0.1,
'PREC': 'Accurate',
'ENCUT': 460,
'EDIFF': 1e-7,
'EDIFFG': 1e-3,
'ISMEAR': 1,
'SIGMA': 0.01,
'ISPIN': 2,
def KPOINT_writer(self,fname="/KPOINTS"):
nk = [[13, 13, 1]]
kpt = inputs.Kpoints(comment='k grid', kpts=nk, kpts_shift=(0,0,0))
kpt.write_file(os.getcwd()+fname)