mag4.magnon.kpath

High-symmetry k-path generation (auto via pymatgen, or user-supplied label string).

Functions

get_kpath(structure[, n_points, custom_labels])

Generate a high-symmetry k-path using pymatgen HighSymmKpath.
mag4.magnon.kpath.get_kpath(structure, n_points=100, custom_labels=None)[source]

Generate a high-symmetry k-path using pymatgen HighSymmKpath.

Parameters:

  • structure (pymatgen Structure)

  • n_points (int) – Number of points per segment.

  • custom_labels (str, optional) – Space-separated label string, e.g. "Γ M K Γ | A L H". | marks a discontinuity. If None the automatic pymatgen path is used.

Returns:

Keys: kpoints_cart, kpoints_frac, distances, tick_positions, tick_labels, break_indices, prim_rec_matrix, hs_frac.

Return type:

dict