def setUp(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet({"NBANDS": 50},
mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet({"NBANDS": 60},
mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
def get_INCARs(comp_name, mp_api_key, SOC):
from pymatgen.matproj.rest import MPRester
matproj = MPRester(mp_api_key)
structure = matproj.get_structure_by_material_id(comp_name)
from pymatgen.io.vasp.sets import MPVaspInputSet
from pymatgen.io.vasp.sets import MPGGAVaspInputSet # +U is turned off (if any)
from pymatgen.io.vasp.sets import MPHSEVaspInputSet
from pymatgen.io.vasp.sets import MPStaticVaspInputSet
from pymatgen.io.vasp.sets import MPNonSCFVaspInputSet
from pymatgen.io.vasp.sets import MPStaticDielectricDFPTVaspInputSet
from pymatgen.io.vasp.sets import MPBSHSEVaspInputSet
from pymatgen.io.vasp.sets import MPOpticsNonSCFVaspInputSet
v = MPVaspInputSet()
indic = v.get_incar(structure)
k = v.get_all_vasp_input(structure, generate_potcar=False)
incar_file = open('INCAR', 'w')
# if SOC in ['TRUE', 'True', 'true']:
# indic['LMAXMIX'] = 4
# indic['NBANDS'] = soc_NBANDS
# indic['LSORBIT'] = '.TRUE.'
# indic.pop('MAGMOM', None)
incar_file.write(str(indic))
self = MPStaticVaspInputSet()
indic = self.get_incar(structure)
indic['NEDOS'] = 9001
incar_file = open('INCAR_SELF', 'w')
if SOC in ['TRUE', 'True', 'true']:
indic['LMAXMIX'] = 4
indic['NBANDS'] = soc_NBANDS
indic['LSORBIT'] = '.TRUE.'
indic.pop('MAGMOM', None)
incar_file.write(str(indic))
user_incar_settings = {"NBANDS": 100}
nself = MPNonSCFVaspInputSet(user_incar_settings)
indic = nself.get_incar(structure)
incar_file = open('INCAR_NSELF', 'w')
if SOC in ['TRUE', 'True', 'true']:
indic['LMAXMIX'] = 4
indic['NBANDS'] = soc_NBANDS
indic['LSORBIT'] = '.TRUE.'
indic.pop('MAGMOM', None)
incar_file.write(str(indic))
HSE = MPHSEVaspInputSet()
indic = HSE.get_incar(structure)
incar_file = open('INCAR_HSE', 'w')
if SOC in ['TRUE', 'True', 'true']:
indic['LMAXMIX'] = 4
indic['NBANDS'] = soc_NBANDS
indic['LSORBIT'] = '.TRUE.'
indic.pop('MAGMOM', None)
incar_file.write(str(indic))
