Rotating DOS projection axes

pymatgen
1

I’m wondering if there’s a way to rotate the axes of DOS orbital projection schemes. I typically use VASP which has fixed orbital axes (silly, right?) which makes it annoying if the polyhedra are not already rotated in the right direction for the conventional cell because then I have to choose between sensible DOS projections or sensible BZ labels.

I would love if I could specify the coordinate system of the orbital projections in the post-processing step (after parsing vasprun.xml or DOSCAR or something like that).

Does anyone know of any existing ways to do this?

If not, I suppose this could be a feature request for the DOSPlotter.

2

You can do this using the LOBSTER package. This effectively fits a localised atomic orbital basis set to the wavefunction coefficients (WAVECAR file) and allows you to re-project your DOS.

There is some functionality to read and write lobster input sets already in pymatgen in the pymatgen.io.lobster module.

3

Ah yes, some of my group members use that. I’ll check it out, thanks for the suggestion!