empty_spheres
Full name: ase2sprkkr.bindings.es_finder.empty_spheres
- ase2sprkkr.bindings.es_finder.empty_spheres(atoms, *, overlap_matrix=0.18, radii_ratios_map=None, max_es_overlap=0.24, adjust_overlap=0.28, min_es_radius=0.2, max_es_radius=1.0, symmetrize_threshold=0.7, max_iterations=100, grid=array([[48, 0, 0], [0, 48, 0], [0, 0, 48]]), verbosity=0)[source]
Compute the best coverage of the primitive cell with spheres.
- The function computes:
the best radii of atomic-sites spheres
the positions of ‘vacuum pseudoatom’ spheres and their radii to be added to the structure
- Parameters:
atoms (Atoms) – The structure, that will be filled in with empty spheres
extend – If True, the atoms will be extended by the empty spheres sites
overlap_matrix (float | ndarray) – #TODO
radii_ratios_map (Dict[str, float]) – Dict, that defines the ratios of radii of used chemical elements. It is dimensionless value (it is not the sizes, only the ratios of the given values, that matter). The default walues are
Winger-Seitz radii
. If only some of the elements are provided, they are supplemented with the default values.max_es_overlap (float) – Max allowed overlap of empty spheres.
adjust_overlap (float) – #TODO
max_es_radius (float) – Maximum radius of empty shperes
min_es_radius (float) – Minimum radius of empty shperes
symetrize_threshold – #TODO Threshold for overlap when symmetrization is used
max_iterations (int) – Number of iterations for sphere finding algorithm
grid (ndarray) – #TODO
verbosity (int) – Verbosity of the output of the algorithm
symmetrize_threshold (float)