phonons
Phonon recipes for TBLite.
has_deps_phonons
module-attribute
¶
phonon_flow ¶
phonon_flow(
atoms: Atoms,
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,
run_relax: bool = True,
job_params: dict[str, dict[str, Any]] | None = None,
job_decorators: (
dict[str, Callable | None] | None
) = None,
) -> PhononSchema
Carry out a phonon workflow, consisting of:
-
Optional relaxation.
- name: "relax_job"
- job: quacc.recipes.tblite.core.relax_job
-
Generation of supercells.
-
Static calculations on supercells
- name: "static_job"
- job: quacc.recipes.tblite.core.static_job
-
Calculation of thermodynamic properties.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
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).
-
job_params
(dict[str, dict[str, Any]] | None
, default:None
) –Custom parameters to pass to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are dictionaries of parameters.
-
job_decorators
(dict[str, Callable | None] | None
, default:None
) –Custom decorators to apply to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are decorators.
Returns:
-
PhononSchema
–Dictionary of results from quacc.schemas.phonons.summarize_phonopy. See the type-hint for the data structure.
Source code in quacc/recipes/tblite/phonons.py
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