[Wien] HFF in FSM calculations

[Peter Blaha]

Yes, HFF and of course also spin densities (case.clmvalup/dn) are ok.

Am 30.01.2012 14:10, schrieb pieper:
> Dear all,
> the userguide warns in chapter 4.5.3 that in FSM calculations
> once runfsm lapw has finished, only case.vectordn is ok, butcase.vectorup is NOT the proper up-spin vector and MUST NOT be used forthe calculationsof QTLs (and DOS). It must be regenerated by x lapw1 -up
> What about spin densities and HFF in case.scf? I assume they are they ok?Or, if not, how do I get the correct values?
> Best regards,
> Martin Pieper
> -- Dr. Martin PieperKarl-Franzens UniversityExperimentalphysikUniversitätsplatz 5A-8010 GrazAustriaTel. +43-1-58801-13132+43-316-380-8564_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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