pengwann.geometry.Geometry.from_xyz

classmethod geometry.Geometry.from_xyz(seedname, path='.', cell=None)

Initialise a Geometry object from a seedname_centres.xyz file.

Parameters:

seednamestr

The seedname (prefix for all input files) chosen in the prior Wannier90 calculation.

pathstr

Filepath to the directory containing seedname_centres.xyz and (optionally) seedname.wout. Defaults to ‘.’ i.e. the current working directory.

cellarray_like or None, optional

The cell vectors associated with the structure. Defaults to None, in which case the cell vectors will automatically be extracted from a seedname.wout file in the same directory as the xyz file.

Returns:

geometryGeometry

The initialised Geometry object.

Notes

If you intend to use the Geometry object returned by this method as an input to the identify_interatomic_interactions() function, please ensure that the seedname_centres.xyz file was generated by Wannier90 with translate_home_cell = false. If the seedname_centres.xyz file was generated with translate_home_cell = true, then the interactions identified by the identify_interatomic_interactions() function may not be accurate (more specifically, you may end up calculating interactions between the wrong periodic images).