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

[Torsten Andersen]

Dear Stargmoon,

you can do that by modifying the source code of spaghetti, but you will 
have to define what you mean by majority- and minority spin (e.g., 80% 
or 90% of the modulus of the wavefunction has spin-up or spin-dn 
character) - I do not think it is a well-defined quantity, though, 
although it may make some sense in the understanding of the band 
structure with spin-orbit interaction.

Best regards,
Torsten Andersen.

stargmoon wrote:
> Dear Wien2k user,
>  
> 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.
>  
> Best,
>  
> Stargmoon
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/