[Wien] Core level shifts

[Peter Blaha]

> Would it be possible that you write a little bit more details where could
> I write :3p.
>
> Up to now I was looking at the files case.energy and case.qtl. There are
> only eigenvalues in the certain energy range (not all core levels) in
> these files.

The file to check is the "master output file", case.scf. You can ckeck it
either in w2web/analysis and give the special parameter described
previously, or look into this file directly. There's the full scf-history
in this file, so only the last values are "valid", the rest is just forch
checking the scf-convergence.


                                      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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