vaspparser.dft.bader.get_valence_and_total_charge_density

vaspparser.dft.bader.get_valence_and_total_charge_density(working_directory: str) → Tuple[VaspVolumetricData, VaspVolumetricData]

Read the valence and total all-electron charge densities from AECCAR files.

VASP writes the core charge density to AECCAR0 and the valence charge density to AECCAR2 when LAECHG = .TRUE. is set in the INCAR. The total all-electron charge density is the sum of both. These files are required for the Bader charge partitioning scheme (Henkelman group).

Parameters:

working_directory (str) – Path to the directory containing AECCAR0 and AECCAR2

Returns:

VaspVolumetricData: Valence charge density (from AECCAR2) VaspVolumetricData: Total all-electron charge density (AECCAR0 + AECCAR2)

Return type:

tuple