[Wien] band strucuture for spin polarized case with spin-orbital coupling

[Peter Blaha]

> Have you ever used Wien2k to calculate the band structure for spin polarized case with spin-orbital coupling?
>
> I did it by following procedure:
> x lapw1 -up
> x lapw1 -dn
> x lapwso -up
> x lapw2 -c -so -qtl -up
> x lapw2 -c -so -qtl -dn
> x spaghetti -up -so
> x spaghetti -dn -so
> Now the problem is, after lapwso, the eigenvalues are stored in file "case.outputso", because of spin-orbital coupling, we can't distinguish up and down spin. How can I get the band structure for up and down spin ( or majority and minority spin)?
> By the way, when I tried to run "x spaghetti -up/dn -so", the case.outputsoup/dn file is required.
>
> How can I do such band structure calculations? Thanks in advance.

Back to the root.
You cannot! Spin-orbit "mixes" spin-up and spin-dn and a single eigenvalue
contains contributions of both, up and dn.

                                      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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