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)
