5.26.2. io.cube.write_cube

eminus.io.cube.write_cube(obj, filename, field, fods=None, elec_symbols=('X', 'He'))[source]

Generate CUBE files from given field data.

There is no standard for CUBE files. The following format has been used to work with VESTA. File format definition: https://h5cube-spec.readthedocs.io/en/latest/cubeformat.html

Parameters:

  • obj – Atoms or SCF object.

  • filename – CUBE output file path/name.

  • field – Real-space field data.

Keyword Arguments:

  • fods – FOD coordinates to write.

  • elec_symbols – Identifier for up and down FODs.