partial occupancy of orbitals
Posted: Mon Jan 02, 2012 9:00 am
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>
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>