pybec.analysis.gen_BEC_df

pybec.analysis.gen_BEC_df(no_efield, clamped_ion, xyz, e_field=0.001, e_field_direction=[0, 0, 1], add_forces=False)[source]

Generate a pandas dataframe containing the Born Effective Charges of the ions in the unit cell

Parameters

  • no_efield (string) – File path of QE output file containing the polarization with no applied electric field

  • clamped_ion (string) – File path of QE output file containing the polarization with applied electric field but ions clamped in place

  • xyz (string) – File path of .xyz - formatted coordinates of unit cell

  • e_field (float, optional, default=0.001) – Electric field strength in au.

  • e_field_direction (list, optional, default=[0, 0, 1]) – Vector of the electric field direction. In positive z-direction by default

  • add_forces (bool, optional, default=False) – If True, include the forces on the ions before and after electric field applied to the output dataframe

Returns

Dataframe of ionic coordinates and Born effective charges. Columns are [“Element”, “X”, “Y”, “Z”, “BEC”], with optional “Force0”, “Force1”.

Return type

pandas.Dataframe