generate_phonon_displacements

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

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

Returns:

Displaced structures

Return type:

List[Structure]