band_gap_xml

esta.qeBag.band_gap_xml

eband_gap(filexml, lband_struct=True)

find the electronic band gap from the xml data file from the qe output

Returns:

• eband_gap ( scalar ) –

  electronic energy band gap

• vbM_dict ( dict ) –

  a dict for valence band maximum data i.e. it contains vbM_dict['vbM'], vbM_dict['vbM_index'], and vbM_dict['kpt_vbM]

• cbm_dict ( dict ) –

  a dict for conduction band minimum data i.e. it contains cbm_dict['cbm'], cbm_dict['cbm_index'], and cbm_dict['kpt_cbm]