iodata.formats.chgcar module

VASP 5 CHGCAR file format.

This format is used by VASP 5.X and VESTA.

Note that even though the CHGCAR and LOCPOT files look very similar, they require different conversions to atomic units.

load_one(lit)

Load a single frame from a VASP 5 CHGCAR file.

Parameters:

lit (LineIterator) – The line iterator to read the data from.

Return type:

dict

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atnums, cellvecs, cube, title.

Notes