vaspparser.dft.bader.Bader

class vaspparser.dft.bader.Bader(structure: Atoms, working_directory: str)

Bases: object

Module to apply the Bader charge partitioning scheme to finished DFT jobs. This module is interfaced with the Bader code from the Henkelman group.

__init__(structure: Atoms, working_directory: str) → None

Initialize the Bader module.

Parameters:

• structure (ase.atoms.Atoms) – The atomistic structure of the finished DFT calculation

• working_directory (str) – Path to the directory containing the VASP output files (must contain AECCAR0 and AECCAR2 for total and valence charge densities)

Methods

__init__(structure, working_directory)	Initialize the Bader module.
compute_bader_charges([extra_arguments])	Run Bader analysis on the output from the DFT job

compute_bader_charges(extra_arguments: str | None = None) → Tuple[ndarray, ndarray]

Run Bader analysis on the output from the DFT job

Parameters:

extra_arguments (str) – Extra arguments to the Bader program

Returns:

Charges and volumes as numpy arrays

Return type:

tuple