get_bands_kpts_band_gap_adv3

esta.qeBag.get_bands_kpts_band_gap_adv3

energies_kpts(filename, epsilon=None)

finding: -nbands, band-energies -nkpts, kpt-coordinate -band gap for spin up channel -band gap for spin down channel -band gap between valence band(of spin up/down) and cond. band (spin up/down) for unpolarised/polarised qe scf.out file

NOTE: use verbosity = 'high' to print the band energies

parametes:

filename: string
        name of scf.out file with verbosity high to be used in qe pw.x 
        calculation
epsilon : tolerance for occupation of energy levels from 1 and 0
        default is 0.05 (=> level with occupation 0.95 is assumed to 
        be fully occupied i.e. occupation is 1; similary level with occupation
        0.05 is assumed to be completely empty i.e. occupation is 0.)

output:

bandgap: scalar for a given spin/s channels
band energies
kpts

better see the output:

if lspin:
    return energies, coord_kpts, band_gap_up, band_gap_down, band_gap, lspin, occupations
else:
    return energies, coord_kpts, band_gap_up, None, None, lspin, occupations