[Wien] how to obtain the spin up and spin down valence electron number of the atom for different l-schell

[Peter Blaha]

>    After the SCF cycle, can I obtain the numbers of the spin up and spin down electron of the different l-shell for each atom?  Would someone tell me how I can do it? Any suggestion is highly appreciated.

Just check the scf file. The partial charges (:QTLxxx) are printed there
for each atom and l.

PS: For all "very beginners", in particular in the US: Any chance to
attend the WIEN-workshop at PennState Univ ? (see www.wien2k.at(

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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