[Wien] Spin-polarized and spin-orbit

[Peter Blaha]

> I still cannot produce what I need. After creating case.klist_band -- 
> should I run (exactly):
> 
>  x lapw1 -band -up
>  x lapw1 -band -dn
> x lapwso -band -up
> x lapw2 -band -so -qtl -up
> x lapw2 -band -so -qtl -dn
> x spaghetti -so -up
> x spaghetti -so -dn
> 
> This does not work, and at the moment x spaghetti -so -up gives an error.

What is "does not work ????!!!"   You could provide some error message.

So I can only guess: You still have an old case.irrepup/dn file from a non-so
run ?   remove any case.irrepup/dn files.

X spaghetti -so -up   or   -dn gives the "same" bandstructure, only the
"fat-band" representation will be different, since up and dn-spin projections
are different.
                                       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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