run_phonon_displacements

atomate2.common.jobs.phonons.run_phonon_displacements(displacements, structure, supercell_matrix, phonon_maker=None, prev_dir=None, prev_dir_argname=None, socket=False)[source]

Run phonon displacements.

Note, this job will replace itself with N displacement calculations, or a single socket calculation for all displacements.

Parameters:

  • displacements (Sequence) – All displacements to calculate

  • structure (Structure object) – Fully optimized structure used for phonon computations.

  • supercell_matrix (Matrix3D) – supercell matrix for meta data

  • phonon_maker (.BaseVaspMaker or .ForceFieldStaticMaker or .BaseAimsMaker) – A maker to use to generate dispacement calculations

  • prev_dir (str or Path) – The previous working directory

  • prev_dir_argname (str) – argument name for the prev_dir variable

  • socket (bool) – If True use the socket-io interface to increase performance

Return type:

Flow