Phonopy Displacement

PhonopyDisplacementTransformation

Generates displaced structures for Phonopy calculations.

Creates supercells with atomic displacements for computing phonon spectra, thermal conductivity, and other lattice-dynamical properties.

apply_transformation

apply_transformation(
    structure: Structure,
    distance: float = 0.01,
    supercell_matrix: list | None = None,
    primitive_matrix: list | str | None = "auto",
    log_level: int = 0,
    **kwargs: Any,
) -> dict[str, Any]

Generate displaced supercells for Phonopy calculations.

Parameters:

Name	Type	Description	Default
structure	Structure	The input structure to be displaced.	required
distance	float	The maximum atomic displacement distance. Defaults to 0.01.	0.01
supercell_matrix	list	The supercell matrix to generate supercells for phonon calculations. Defaults to a 2x2x2 supercell.	None
primitive_matrix	list | str	The primitive matrix to generate the primitive cell. Defaults to "auto", which detects the primitive cell from crystal symmetry. Pass "P" to use the input structure as is (identity transformation).	'auto'
log_level	int	The log level for Phonopy. Defaults to 0.	0
**kwargs	Any	Additional keyword arguments for the Phonopy.generate_displacement method.	{}

Returns:

Type	Description
dict[str, Any]	dict[str, Phonopy | list[Structure] | np.ndarray | list]: Dictionary with keys: - phonon: The Phonopy object used to generate the displaced structures. - displaced_structures: The list of displaced structures for phonon calculations. - displacements: The displacement vectors used to generate the displaced structures.