atomistics.workflows.phonons.helper.analyse_results_for_harmonic_approximation

atomistics.workflows.phonons.helper.analyse_results_for_harmonic_approximation#

atomistics.workflows.phonons.helper.analyse_results_for_harmonic_approximation(phonopy: Phonopy, output_dict: dict, dos_mesh: int = 20, number_of_snapshots: int | None = None, output_keys: tuple[str, ...] = ('mesh_dict', 'band_structure_dict', 'total_dos_dict', 'dynamical_matrix', 'force_constants')) → dict[source]#

Analyze structures and calculate phonon properties.

Parameters:

  • phonopy (Phonopy) – The Phonopy object.

  • output_dict (dict) – The output dictionary.

  • dos_mesh (int, optional) – The DOS mesh. Defaults to 20.

  • number_of_snapshots (int, optional) – The number of snapshots. Defaults to None.

  • output_keys (tuple[str], optional) – The output keys. Defaults to OutputPhonons.keys().

Returns:

The calculated phonon properties.

Return type:

dict