[0, lattice_parameter[i, 10], 0],
[0, 0, lattice_parameter[i, 11]]]) * j,
species=[
'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,
15,
center_slab=True)
slabs = slabgen.get_slabs(symmetrize=True)
print("Number of slabs:", len(slabs))
for i in range(len(slabs)):
if not os.path.isdir('slab/ION/regular/{}/{:.0f}/{}'.format(
z_atoms[k], size, i)):
os.makedirs('slab/ION/regular/{}/{:.0f}/{}'.format(
z_atoms[k], size, i))
poscar = inputs.Poscar(slabs[i], sort_structure=True)
paw = [z_potentials[s.symbol] for s in slabs[i].types_of_species]
potcar = inputs.Potcar(symbols=paw, functional="PBE_54")
kpoints = inputs.Kpoints.automatic_density(slabs[i], 5000)
incar = inputs.Incar({
'LCHARG': True,
'LWAVE': True,
'ICHARG': 1,
'IBRION': 2,
'ISIF': 2,
'POTIM': 0.1,
'PREC': 'Accurate',
'ENCUT': 460,
'EDIFF': 1e-7,
'EDIFFG': 1e-3,
'ISMEAR': 1,