radtools.identify_wannier_centres#
- radtools.identify_wannier_centres(input_filename, span=0.1, output_name='')#
rad-identify-wannier-centres script.
Full documentation on the behaviour is available in the User Guide. Parameters of the function directly correspond to the arguments of the script.
- Parameters:
- input_filenamestr
Relative or absolute path to the "_centres.xyz" file
Identified Wannier centres are stored in the "filename_identified" file.
Console argument:
-if/--input-filenameMetavar: "filename"
Changed in version 0.8.0: Renamed from
filename- spanfloat, default 0.1
Distance tolerance between centre and atom. (in Angstroms)
If some centres remain unidentified try to increase the span.
Console argument:
-s/--span- output_namestr, default ""
Seedname for the output files.
See also: example
Console argument:
-on/--output-name