calculate_polar_phonon_frequency

atomate2.vasp.jobs.amset.calculate_polar_phonon_frequency(structure, frequencies, eigenvectors, born_effective_charges)

Calculate the polar phonon frequency using amset.

Parameters:

• structure (.Structure) – A pymatgen structure.

• frequencies (list of float) – The phonon mode frequencies in THz.

• eigenvectors (list of list of float) – The phonon eigenvectors.

• born_effective_charges (list of list of float) – The born effective charges.

Returns:

A dictionary with the keys:

• ”frequency” (float): The polar phonon frequency.

• ”frequencies” (list[float]): A list of all phonon frequencies.

• ”weights” (list[float]): A list of weights for the frequencies.

Return type:

dict