esta.qeBag.xbands_kpts_band_gap
¶
energies_kpts(filename)
¶
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
input: name of scf.out file with verbosity high to be used in qe pw.x calculation