def get_insb_input(configure, sample, get_queue_name_from_code): # pylint: disable=unused-argument
"""
Create input for the VASP InSb sample.
"""
from aiida.plugins import DataFactory
from aiida.orm import Code
from aiida.orm import Dict
res = dict()
structure = orm.StructureData()
structure.set_ase(read_vasp(sample('InSb/POSCAR')))
res['structure'] = structure
PotcarData = DataFactory('vasp.potcar') # pylint: disable=invalid-name
res['potentials'] = {
'In': PotcarData.find_one(family='pbe', symbol='In_d'),
'Sb': PotcarData.find_one(family='pbe', symbol='Sb')
}
res['parameters'] = Dict(dict=dict(
ediff=1e-3,
lsorbit=True,
isym=0,
ismear=0,
sigma=0.05,
gga='PE',
encut=380,
magmom='600*0.0',
nbands=36,
kpar=4,
nelmin=0,
lwave=False,
aexx=0.25,
lhfcalc=True,
hfscreen=0.23,
algo='N',
time=0.4,
precfock='normal',
))
res['code'] = Code.get_from_string('vasp')
res['calculation_kwargs'] = dict(
options=dict(resources={
'num_machines': 2,
'num_mpiprocs_per_machine': 18
},
queue_name=get_queue_name_from_code('vasp'),
withmpi=True,
max_wallclock_seconds=1200))
return res
