[Wien] Error in Vorb

[Peter Blaha]

Hi,

"orbital polarization" is a method to overcome some limitations of LDA.

It turns out that e.g. for Fe the orbital moment (due to the d electrons!!!!)
is too small in regular LDA spin-orbit calculations. "Orbital polarization"
(I would recommend to use LDA+U instead!!!) is a method which improves this and
gives larger orbital moments (and thus orbital fields).

It is absolutely useless to apply OP to p states of Fe or Ge!!! For such
states standard LDA should be good enough and should yield proper contributions
to HFF.

> After having changed these files, what files must be deleted before
> restarting cleanly the SCF procedure?
> > >    Connected To: NbFe6Ge6_2.dmatup

Remove all *dmat* files.



                                      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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