[Wien] How to check the charge in the case.scf file?

[Peter Blaha]

In addition to Stefan's answer: Try Bader's "Atom in molecule" method and 
use the aim program of WIEN2k.

> Hi, I want to check the scf file on the atom to find out if it in in its
> normal charge. For example 2+ or 3+. But it shows" CTO001: total charge in
> sphere 1(La) = 54.3695
>              CTO002: total charge in sphere 2(Cd) = 46.8238..." what is this
> mean? The electron in the sphere? Is that differ with the RMT valus we set
> from the start?
> 
> Thanks a lot.
> lilian
> 
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                                      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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