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()