born_effective_charge¶

The Born effective charge tensors couple electric field and atomic displacement.

You can use this class to extract the Born effective charges of a linear response calculation. The Born effective charges describes the effective charge of an ion in a crystal lattice when subjected to an external electric field. These charges account for the displacement of the ion positions in response to the field, reflecting the distortion of the crystal structure. Born effective charges help understanding the material’s response to external stimuli, such as piezoelectric and ferroelectric behavior.

print()¶

Print a string representation of this instance.

read(*args, **kwargs)¶

Convenient wrapper around to_dict. Check that function for examples and optional arguments.

selections()¶

Returns possible alternatives for this particular quantity VASP can produce.

The returned dictionary contains a single item with the name of the quantity mapping to all possible selections. Each of these selection may be passed to other functions of this quantity to select which output of VASP is used.

Returns:

The key indicates this quantity and the values possible choices for arguments to other functions of this quantity.

Return type:

dict

to_dict()¶

Read structure information and Born effective charges into a dictionary.

The structural information is added to inform about which atoms are included in the array. The Born effective charges array contains the mixed second derivative with respect to an electric field and an atomic displacement for all atoms and possible directions.

Returns:

Contains structural information as well as the Born effective charges.

Return type:

dict