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>
partial occupancy of orbitals
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rmn27bhllr
partial occupancy of orbitals
Last edited by rmn27bhllr on Mon Jan 02, 2012 9:00 am, edited 1 time in total.
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support_vasp
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Re: partial occupancy of orbitals
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