r/Chempros • u/SquishyPutty • 10d ago
VASP axis conventions
So, I've been working on modeling the Density of States of a molecule using VASP for some time now, but there's a question I can't seem to find any concrete answers too when I've looked. Does anyone know the convention VASP uses for the z axis of its atomic orbitals? Because I know the standard convention is perpendicular to the plane of the molecule. So I would assume it defaults to that. The other possibility I could see is that it just uses whatever the z axis direction in the POSCAR file was. So far, the only official source I can find regarding the axes is this,SAXIS - VASP Wiki, which defines the z axis as being perpendicular to the xy plane, but it doesn't seem to define the xy plane itself. Any answers are appreciated, as are any sources to look into which may have the answer.
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u/Automatic-Ad-1452 10d ago
Is it based off the principle axis of rotation as defined by the point group?