sumo.phonon package

Module contents

Package containing functions for loading and manipulating phonon data.

Submodules

sumo.phonon.phonopy module

This module provides helper functions for dealing with phonopy.

sumo.phonon.phonopy.load_phonopy(filename, structure, dim, symprec=1e-05, primitive_matrix=None, factor=15.633302300230191, symmetrise=True, born=None, write_fc=False)[source]

Load phonopy output and return an phonopy.Phonopy object.

Parameters:

  • filename (str) – Path to phonopy output. Can be any of FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5.

  • structure (Structure) – The unitcell structure.

  • dim (list) – The supercell size, as a list of float.

  • symprec (float, optional) – The tolerance for determining the crystal symmetry.

  • primitive_matrix (list or str, optional) – The transformation matrix from the conventional to primitive cell. Only required when the conventional cell was used as the starting structure. Should be provided as a 3x3 list of float. Alternatively the str ‘auto’ may be provided.

  • factor (float, optional) – The conversion factor for phonon frequency. Defaults to phonopy.units.VaspToTHz.

  • symmetrise (bool, optional) – Symmetrise the force constants. Defaults to True.

  • born (str, optional) – Path to file containing Born effective charges. Should be in the same format as the file produced by the phonopy-vasp-born script provided by phonopy.

  • write_fc (bool or str, optional) – Write the force constants to disk. If True, a FORCE_CONSTANTS file will be written. Alternatively, if set to "hdf5", a force_constants.hdf5 file will be written. Defaults to False (force constants not written).