calculate_polar_phonon_frequency#

atomate2.vasp.jobs.amset.calculate_polar_phonon_frequency(structure, frequencies, eigenvectors, born_effective_charges)[source]#

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