Orbital charges calculation

Bader charge density analysis

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Y.Hao
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Joined: Mon Sep 06, 2021 3:00 am

Orbital charges calculation

Post by Y.Hao »

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
graeme
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Re: Orbital charges calculation

Post by graeme »

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
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