asimtools.asimmodules.phonons package

asimtools.asimmodules.phonons.ase_phonons module

Relaxes the given atomic structure using ASE’s built-in structure optimizers

asimtools.asimmodules.phonons.ase_phonons.ase_phonons(calculator: Dict, image: Dict, path: str, delta: float = 0.01, kpts: Sequence[int] = (20, 20, 20), supercell: Sequence[int] = (5, 5, 5)) → Dict[source]

Calculates phonon spectrum and DOS using ASE

Parameters:

  • calculator (Dict) – Calculator specification, see asimtools.calculators.load_calc()

  • image (Dict) – Image specification, see asimtools.utils.get_atoms()

  • path (str) – Path in BZ for plot

  • delta (float, optional) – delta in ASE phonons, defaults to 0.01

  • kpts (Sequence[int], optional) – kpts in ASE phonons, defaults to (20, 20, 20)

  • supercell (Sequence[int], optional) – repeat of image to use as supercell, defaults to (5,5,5)

Returns:

Empty dictionary

Return type:

Dict

Module contents