phonons
Atoms handling with Phonopy.
get_phonopy ¶
get_phonopy(
atoms: Atoms,
min_lengths: (
float | tuple[float, float, float] | None
) = None,
supercell_matrix: (
tuple[
tuple[int, int, int],
tuple[int, int, int],
tuple[int, int, int],
]
| None
) = None,
symprec: float = 1e-05,
displacement: float = 0.01,
phonopy_kwargs: dict | None = None,
) -> Phonopy
Convert an ASE atoms object to a phonopy object with displacements generated.
Parameters:
-
atoms
(Atoms
) –ASE atoms object.
-
min_lengths
(float | tuple[float, float, float] | None
, default:None
) –Minimum length of each lattice dimension (A).
-
supercell_matrix
(tuple[tuple[int, int, int], tuple[int, int, int], tuple[int, int, int]] | None
, default:None
) –The supercell matrix to use. If specified, it will override any value specified by
min_lengths
. -
symprec
(float
, default:1e-05
) –Precision for symmetry detection.
-
displacement
(float
, default:0.01
) –Atomic displacement (A).
-
phonopy_kwargs
(dict | None
, default:None
) –Additional kwargs to pass to the Phonopy class.
Returns:
-
Phonopy
–Phonopy object
Source code in quacc/atoms/phonons.py
phonopy_atoms_to_ase_atoms ¶
phonopy_atoms_to_ase_atoms(
phonpy_atoms: PhonopyAtoms,
) -> Atoms
Convert a phonopy atoms object to an ASE atoms object.
Parameters:
-
phonpy_atoms
(PhonopyAtoms
) –Phonopy atoms object
Returns:
-
Atoms
–ASE atoms object