vaspparser.dft.bader.parse_charge_vol_file

vaspparser.dft.bader.parse_charge_vol_file#

vaspparser.dft.bader.parse_charge_vol_file(structure: Atoms, filename: str = 'ACF.dat') → Tuple[ndarray, ndarray][source]#

Parse charges and volumes from the output file

Parameters:

  • structure (pyiron_atomistics.atomistics.structure.atoms.Atoms) – The snapshot to be analyzed

  • filename (str) – Filename of the output file

Returns:

charges and volumes

Return type:

tuple