kumagai

Extended FNV corrections

Functions

get_kumagai_correction	Compute Kumagai corrections (extended FNV scheme) from VASP calculation paths.
get_kumagai_correction_from_structures	Get Kumagai (extended FNV) correction from Structure objects with site potentials stored into site_properties.

get_kumagai_correction(defect_path, bulk_path, charge, dielectric_tensor, initial_structure=False, get_correction_data=True, get_plot=True, **kwargs)

Compute Kumagai corrections (extended FNV scheme) from VASP calculation paths.

Parameters:

• defect_path (str) – Path of defect calculation with vasprun.xml and OUTCAR files.

• bulk_path (str) – Path of bulk calculation with vasprun.xml and OUTCAR files.

• charge (int) – Charge of the defect cell in electron units.

• dielectric_tensor (int,float 3x1 array or 3x3 array) – Dielectric tensor (or constant). Types accepted are int,float 3x1 array or 3x3 array.

• initial_structure (bool) – Use initial structure of defect calculation for correction computation. Useful to compute correction on unrelaxed structure.

• get_correction_data (bool) – Return pymatgen’s CorrectionResult object. If False only the correction value is returned.

• get_plot (bool) – Get Matplotlib object with plot. The default is False.

• kwargs (dict) – Kwargs to pass to pydefect make_efnv_correction

Returns:

correction, ax – CorrectionResult object if get_correction_data is set to True, else just the float with correction value, matplotlib axis object

Return type:

tuple

get_kumagai_correction_from_structures(defect_structure_with_potentials, bulk_structure_with_potentials, charge, dielectric_tensor, **kwargs)

Get Kumagai (extended FNV) correction from Structure objects with site potentials stored into site_properties. Not recommended to use directly, refer to get_kumagai_correction.