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Finite charge density at the atomic site

Posted: Fri Oct 11, 2013 12:05 pm
by hoya84
Dear vasp user~

Now I calculate a merged partial charge density of the valence band of the oxide.
The main orbital character of the valence band is the oxygen p orbital.
To my knowledge, there is only negligible charge density near the oxygen site due to the shape of the p orbitals, but the amount of the charge density exist significantly.
As a result, I plot the merged partial charge density of the valence band, it looks like gaussian distribution for the oxygen site.
Is there any reason?

Thank you

Re: Finite charge density at the atomic site

Posted: Thu Sep 12, 2024 8:27 am
by support_vasp

Hi,

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