def setUp(self):
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 hse():
allline = ''
s = Structure.from_file("POSCAR")
incar_dict = dict(PREC='Accurate',
ENCUT=45678,
NBANDS=456789,
ISMEAR=0,
EDIFF='1E-7',
LCHARG='.FALSE.',
NEDOS=5000,
ISPIN=2,
ISIF=2,
IBRION=1,
NELM=400,
LORBIT=11,
NPAR=4,
LWAVE='.FALSE.')
incar = Incar.from_dict(incar_dict)
user_incar_settings = {
"EDIFF": 1E-6,
"ISIF": 2,
"NSW": 0,
"LORBIT": 11,
"ENCUT": 34,
"LWAVE": '.FALSE.',
"PREC": 'Accurate'
}
mpvis = MPBSHSEVaspInputSet(user_incar_settings=incar)
kpoints = mpvis.get_kpoints(s)
kpoints.write_file("KPOINTS")
def fff():
allline = ''
s = Structure.from_file("POSCAR")
incar_dict = dict(PREC='Accurate',
ENCUT=45678,
NBANDS=456789,
ISMEAR=0,
EDIFF='1E-7',
LCHARG='.FALSE.',
NEDOS=5000,
ISPIN=2,
ISIF=2,
IBRION=1,
NELM=400,
LORBIT=11,
NPAR=4,
LWAVE='.FALSE.')
incar = Incar.from_dict(incar_dict)
user_incar_settings = {
"EDIFF": 1E-6,
"ISIF": 2,
"NSW": 0,
"LORBIT": 11,
"ENCUT": 34,
"LWAVE": '.FALSE.',
"PREC": 'Accurate'
}
mpvis = MPBSHSEVaspInputSet(user_incar_settings=incar)
#mpvis = MPNonSCFVaspInputSet(user_incar_settings=incar)
kpoints = mpvis.get_kpoints(s)
kpoints.write_file("KPOINTS")
print kpoints
import sys
sys.exit()
all_kp = kpoints.kpts
labels = kpoints.labels
all_labels = ''
for l in labels:
all_labels = all_labels + str(l) + str(' ')
for k in all_kp:
#allline=allline+str(k)
allline = allline + str(k[0]) + str(' ') + str(k[1]) + str(' ') + str(
k[2]) + str(' ')
print allline
file = open('bandd.conf', 'w')
line = str('FREQUENCY_CONVERSION_FACTOR = 521.471') + '\n'
file.write(line)
line = str('ATOM_NAME = Si O') + '\n'
file.write(line)
line = str('DIM = 1 1 1') + '\n'
file.write(line)
line = str('FORCE_CONSTANTS = READ') + '\n'
file.write(line)
line = str("BAND= ") + str(allline) + '\n'
file.write(line)
line = str("BAND_LABELS= ") + str(all_labels) + '\n'
file.write(line)
file.close()
