[Wien] AFM calculations with spin-orbit interaction?

[Peter Blaha]

You must use

runsp_lapw -so     for that purpose. Still "flip the spin" in case.inst
to obtain an AFM starting density, but then run the "normal" spinpolarized
script.

Martin Gmitra schrieb:
> Dear prof. Blaha and Wien2k users,
> 
> I have found by the simple inspection running "runafm_lapw -h" that AFM 
> calculations
> including spin-orbit interaction within Wien2k are not supported. Is 
> there a way how one
> performs AFM+spin-orbit calculations?
> 
> Best regards,
> Martin Gmitra
> 
> 
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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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