def make_hex_lattice_input(path,
atomic_sep,
kpointdivs,
comment,
forbid_symmetry=True):
pb = hexagonal_unitcell('C', atomic_sep, layersep=25.)
incar = Incar()
incar['SYSTEM'] = comment
incar['ALGO'] = 'Fast'
incar['NSW'] = 1000
incar['IBRION'] = 2
incar['EDIFF'] = 1E-8
if forbid_symmetry:
incar['ISYM'] = 0
kpoints = Kpoints.gamma_automatic(kpointdivs, [0, 0, 0])
metadata = {'atomic_sep': atomic_sep, 'kpointdivs': kpointdivs}
ws = VaspInput(
poscar=pb.poscar(comment=comment),
potcar=pb.potcar(functional='PBE'),
incar=incar,
kpoints=kpoints,
# additional files
metadata=json.dumps(metadata),
)
ws.write_input(path)
def make_vasp_input(path, *, kpointdivs, comment, forbid_symmetry, functional,
perturb_dist, **kwargs):
assert hasattr(kpointdivs, '__iter__')
assert isinstance(comment, str)
assert isinstance(forbid_symmetry, bool)
assert isinstance(perturb_dist, float)
pb = carbon_chain_poxcar(**kwargs)
incar = Incar()
incar['SYSTEM'] = comment
incar['ALGO'] = 'Fast'
incar['NSW'] = 1000
incar['NPAR'] = 4
incar['IBRION'] = 2
incar['EDIFF'] = 1E-8
incar['EDIFFG'] = -0.001
if forbid_symmetry:
incar['ISYM'] = 0
kpoints = Kpoints.gamma_automatic(kpointdivs, [0, 0, 0])
metadata = {
'kpointdivs': kpointdivs,
'functional': functional,
'perturb_dist': perturb_dist,
'forbid_symmetry': forbid_symmetry,
}
# FIXME FIXME FIXME
# Here, we insert all structure parameters into the metadata. The purpose is because
# oftentimes those parameters are the ones we're most interested in (such as scale).
#
# However, this is all kinds of bad:
# * Not all structure arguments are necessarily desirable to have in the metadata.
# * What if we want a structure argument to be of a non JSON-encodable type?
# * It creates a dependency between names of function arguments in code, and the output file.
# In other words, madness.
metadata = dict_union(metadata, kwargs)
ws = VaspInput(
poscar=pb.poscar(
perturb_dist=perturb_dist,
comment=comment,
),
potcar=pb.potcar(functional=functional, ),
incar=incar,
kpoints=kpoints,
# additional files
metadata=json.dumps(metadata),
)
ws.write_input(path)
