generate_phonon_displacements#

atomate2.common.jobs.phonons.generate_phonon_displacements(structure, supercell_matrix, displacement, sym_reduce, symprec, use_symmetrized_structure, kpath_scheme, code)[source]#

Generate displaced structures with phonopy.

Parameters:

  • structure (Structure object) – Fully optimized input structure for phonon run

  • supercell_matrix (np.array) – array to describe supercell matrix

  • displacement (float) – displacement in Angstrom

  • sym_reduce (bool) – if True, symmetry will be used to generate displacements

  • symprec (float) – precision to determine symmetry

  • use_symmetrized_structure (str or None) – primitive, conventional or None

  • kpath_scheme (str) – scheme to generate kpath

  • code (str) – code to perform the computations

Return type:

list[Structure]