In case.scf2 the partial charges are printed (:QTL001, :QTL002, etc.). These are the number of s, p, etc. electrons inside the atomic sphere 1, 2, etc. But, be aware that in solids, the valence s-electrons are mainly in the interstitial region.
On Thu, 20 Feb 2014, ali ghafari wrote:
Dear Prof.Blaha and users I have found out that the number of occupied band can be find in case.scf2. while I would like to find out orbital occupancy of each atom in the structure at the end of SCF. For instance, Cu is 3d9 4s0 or 3d7 4s2. I'm using Wien2k_13.1 but I couldn't find such an information in the output files. I really appreciate any suggestion. Best Regards Ali
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