class matlantis_features.features.phonon.utils.KptPath(cell: Cell, labels: Optional[List[str]] = None, special_kpts: Optional[ndarray] = None, n_kpts: Optional[List[int]] = None, total_n_kpts: int = 100, style: str = ‘ase’)#

Bases: object

Class for k-point band path.

Methods

__init__(cell[, labels, special_kpts, …])

Creates the k-point band path.
__init__(cell: Cell, labels: Optional[List[str]] = None, special_kpts: Optional[ndarray] = None, n_kpts: Optional[List[int]] = None, total_n_kpts: int = 100, style: str = ‘ase’)#

Creates the k-point band path.

Parameters

  • cell (Cell) – The cell shape of input structure.

  • labels (list[str] or None, optional) – The labels of special points that form the band
    path. Please use ‘,’ ‘|’ or ‘/’ to represent a discontinuous jump. If None is
    provided, the band path will be automatically generated according to the type of
    bravais lattice. Defaults to None.

  • special_kpts (np.ndarray or None, optional) – The coordinates of special points in
    reciprocal space. The ‘special_kpts’ should be a numpy.ndarray in the shape of
    (N, 3), where N is the same as the length of ‘labels’. If ‘None’ is provided,
    the automatically generated special points will be used. Defaults to None.

  • n_kpts (list[int] or None, optional) – The number of interpolated points in each
    segment of the path. If None is provided, the values will be estimated from
    ‘total_n_kpts’. Defaults to None.

  • total_n_kpts (int, optional) – The number of interpolated points along the whole band
    path. This parameter will be ignored if ‘n_kpts’ is specified. Defaults to 100.

  • style (str, optional) – If ‘labels’ and ‘special_kpts’ are all not provided,
    the default k-point path will be used. The parameter ‘style’ can control which
    kind of default path to use. Currently, ‘ase’, which is ASE style, and ‘phonon_db’,
    which follows the Phonon database (http://phonondb.mtl.kyoto-u.ac.jp/), are
    supported. Defaults to “ase”.