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partial occupancy of orbitals

Posted: Mon Jan 02, 2012 9:00 am
by rmn27bhllr
Dear All,

I generated PROCAR file for one of my calculation which gave me the occupation of each band. I want the total occupation for each orbital. For example, the total occupation number of each d orbital for a metal before fermi energy.

Any suggestion what I should do?
<span class='smallblacktext'>[ Edited ]</span>

Re: partial occupancy of orbitals

Posted: Tue Sep 10, 2024 2:17 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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