incar = inputs.Incar({ 'LCHARG': True, 'LWAVE': True, 'ICHARG': 1, 'IBRION': 2, 'ISIF': 3, 'POTIM': 0.1, 'PREC': 'Accurate', 'ENCUT': 460, 'EDIFF': 1e-7, 'EDIFFG': 1e-3, 'ISMEAR': 1, 'SIGMA': 0.1, 'ISPIN': 2, 'LMAXMIX': 6, 'ADDGRID': True, 'LORBIT': 10, 'LASPH': True, 'NSW ': 0, 'NEDOS': 1000, 'NELM': 101, 'ALGO': 'Fast', 'MAGMOM': '2*0.5 3.0 -0.1', 'LWANNIER90': True, 'LWRITE_UNK': False, 'LWRITE_MMN_AMN': True, 'NUM_WANN': 27, 'WANNIER90_WIN': '"#dis_win_min = -10.0d0\n#dis_win_max = 11.0d0\ndis_froz_min = -5.0d0\ndis_froz_max = 2.0d0\n\ndis_num_iter = 500\nnum_iter = 200\nwrite_xyz = .true.\nwrite_hr = .true.\ndis_mix_ratio = 0.5\nbegin projections\nRh:s,p,d\nFe:s,p,d\nend projections\n\nbands_plot = true\nbegin kpoint_path\nG 0.000 0.000 0.000 X 0.000 0.500 0.500\nX 0.000 0.500 0.500 W 0.250 0.750 0.500\nW 0.250 0.750 0.500 K 0.375 0.750 0.375\nK 0.375 0.750 0.375 G 0.000 0.000 0.000\nG 0.000 0.000 0.000 L 0.500 0.500 0.500\nL 0.500 0.500 0.500 U 0.250 0.625 0.625\nU 0.250 0.625 0.625 W 0.250 0.750 0.500\nW 0.250 0.750 0.500 L 0.500 0.500 0.500\nL 0.500 0.500 0.500 K 0.375 0.750 0.375\nU 0.250 0.625 0.625 X 0.000 0.500 0.500\nend kpoint_path"' })
kpoints = inputs.Kpoints(kpts=[[7, 7, 7]]) incar = inputs.Incar({ 'LCHARG': True, 'LWAVE': True, 'ICHARG': 1, 'IBRION': 2, 'ISIF': 3, 'POTIM': 0.1, 'PREC': 'Accurate', 'ENCUT': 460, 'EDIFF': 1e-7, 'EDIFFG': 1e-3, 'ISMEAR': 1, 'SIGMA': 0.1, 'ISPIN': 2, 'LMAXMIX': 6, 'ADDGRID': True, 'LORBIT': 10, 'LASPH': True, 'NSW ': 0, 'NEDOS': 1000, 'NELM': 101, 'ALGO': 'Fast', 'NCORE': 6, 'KPAR': 2, 'MAGMOM': '8*0.5 4*3.0 4*-0.1' }) VaspInput = inputs.VaspInput(incar, kpoints, poscar, potcar) VaspInput.write_input('electron/inverse/{}/{:.2f}'.format(
def INCAR_writer(self,params,fname="/INCAR"): incar = inputs.Incar(params) incar.write_file(os.getcwd()+fname)