[Wien] orbital occupancy

[tran at theochem.tuwien.ac.at]

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
> 
>