Skip to content

phonons

Phonon recipes for EMT.

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:

  1. Optional relaxation.

  2. Generation of supercells.

  3. Static calculations on supercells

  4. 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).

  • run_relax (bool, default: True ) –

    Whether to run a relaxation beforehand.

  • 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:

Source code in quacc/recipes/emt/phonons.py 
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
@flow
def phonon_flow(
    atoms: Atoms,
    symprec: float = 1e-4,
    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:

    1. Optional relaxation.
        - name: "relax_job"
        - job: [quacc.recipes.emt.core.relax_job][]

    2. Generation of supercells.

    3. Static calculations on supercells
        - name: "static_job"
        - job: [quacc.recipes.emt.core.static_job][]

    4. Calculation of thermodynamic properties.

    Parameters
    ----------
    atoms
        Atoms object
    symprec
        Precision for symmetry detection.
    min_lengths
        Minimum length of each lattice dimension (A).
    supercell_matrix
        The supercell matrix to use. If specified, it will override any
        value specified by `min_lengths`.
    displacement
        Atomic displacement (A).
    t_step
        Temperature step (K).
    t_min
        Min temperature (K).
    t_max
        Max temperature (K).
    run_relax
        Whether to run a relaxation beforehand.
    job_params
        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
        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 return type-hint for the data structure.
    """
    job_param_defaults = {"relax_job": {"opt_params": {"fmax": 1e-3}}}
    relax_job_, static_job_ = customize_funcs(
        ["relax_job", "static_job"],
        [relax_job, static_job],
        param_defaults=job_param_defaults,
        param_swaps=job_params,
        decorators=job_decorators,
    )
    if run_relax:
        atoms = relax_job_(atoms)["atoms"]

    return phonon_subflow(
        atoms,
        static_job_,
        symprec=symprec,
        min_lengths=min_lengths,
        supercell_matrix=supercell_matrix,
        displacement=displacement,
        t_step=t_step,
        t_min=t_min,
        t_max=t_max,
        additional_fields={"name": "EMT Phonons"},
    )