UT theoretical chemistry code forum

Dear Graeme,

Could we get the orbital charges by Bader charge analysis? I do not find it in the Bader charge results.
By the way, the VASP is the program I am using.

Best regards,
Hao

Hi Hao,
We currently do not. Many years ago we had this capability with a patch to vasp, but we rarely used it and now it will be incompatible with respect to any current version of vasp. For band decomposed charge densities, you will have to use the spherical volumes implemented in vasp.
Graeme