phonons
Common workflows for phonons.
phonon_subflow ¶
phonon_subflow(
atoms: Atoms,
force_job: Job,
fixed_atom_indices: list[int] | None = None,
symprec: float = 0.0001,
min_lengths: (
float | tuple[float, float, float] | None
) = 20.0,
supercell_matrix: (
tuple[
tuple[int, int, int],
tuple[int, int, int],
tuple[int, int, int],
]
| None
) = None,
displacement: float = 0.01,
t_step: float = 10,
t_min: float = 0,
t_max: float = 1000,
phonopy_kwargs: dict[str, Any] | None = None,
additional_fields: dict[str, Any] | None = None,
) -> PhononSchema
Calculate phonon properties using the Phonopy package.
Parameters:
-
atoms
(Atoms
) –Atoms object with calculator attached.
-
force_job
(Job
) –The static job to calculate the forces.
-
fixed_atom_indices
(list[int] | None
, default:None
) –Indices of fixed atoms. These atoms will not be displaced during the phonon calculation. Useful for adsorbates on surfaces with weak coupling etc. Important approximation, use with caution.
-
symprec
(float
, default:0.0001
) –Precision for symmetry detection.
-
min_lengths
(float | tuple[float, float, float] | None
, default:20.0
) –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
. -
displacement
(float
, default:0.01
) –Atomic displacement (A).
-
t_step
(float
, default:10
) –Temperature step (K).
-
t_min
(float
, default:0
) –Min temperature (K).
-
t_max
(float
, default:1000
) –Max temperature (K).
-
phonopy_kwargs
(dict[str, Any] | None
, default:None
) –Additional kwargs to pass to the Phonopy class.
-
additional_fields
(dict[str, Any] | None
, default:None
) –Additional fields to add to the output schema.
Returns:
-
PhononSchema
–Dictionary of results from quacc.schemas.phonons.summarize_phonopy
Source code in quacc/recipes/common/phonons.py
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