freysoldt

freysoldt#

FNV corrections

Functions

get_freysoldt_correction_from_locpot

Get Freysoldt correction from defect and bulk LOCPOT files, using pymatgen-analysis-defects.
get_freysoldt_correction_from_locpot(charge, dielectric_constant, defect_path_locpot, bulk_path_locpot, get_correction_data=True, get_plot=True, plot_axis_index=0, finder_kwargs={}, **kwargs)[source]#

Get Freysoldt correction from defect and bulk LOCPOT files, using pymatgen-analysis-defects.

Parameters:

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

  • dielectric_constant (float) – Dielectric constant of the material

  • defect_path_locpot (str) – Defect LOCPOT file.

  • bulk_path_locpot (str) – Bulk LOCPOT file.

  • 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.

  • plot_axis_index (int) – Axis for planar average plot. The default is 0.

  • finder_kwargs (dict) – Kwargs to pass to defect_finder.

  • kwargs (dict) – Kwargs to pass to pymatgen’s get_freysoldt_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