pybec.analysis.get_BECs¶

pybec.analysis.get_BECs(for_0, for_1, e_field, e_field_direction)[source]¶

Calculate the born effective charges for an array of ions.

Parameters

for_0 (dict) – Ionic forces in zero field in a dictionary where the keys are the element symbols and the values are the numpy force array for all atoms of that element.
for_1 (dict) – Ionic forces in applied efield but with clamped ions in a dictionary formatted like for_0.
e_field (float) – The magnitude of the applied electric field.
e_field_direction (list) – The 3D vector direction of the efield. Ex: [0,0,1] is an electric field in the positive z-direction.