[Wien] About band structure calculation when using spin orbit coupling and LDA+U

[Peter Blaha]

Of course only the first scheme is correct. Otherwise you apply the vorb 
potential twice.

Hongjun Xiang schrieb:
> Dear Wien users, 
> 
>   In the wien2k user guide, it is said that the orbital polarization potential (LDA+U) is added in the lapwso step (instead of lapw1) when using LDA+U+SO.
> It seems to me there are two methods to get the band structure:
> #1
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -orb -p
> x spaghetti -so -p
> 
> #2
> x lapw1 -band -up -orb -p
> x lapw1 -band -dn -orb -p
> x lapwso -up -orb -p
> x spaghetti -so -p
> 
> I found that these two band structures produced by the above methods are
> somewhat difference (e.g. band gap).
> So which one of the above two methods is the correct way to get the band structure?
> 
> Thank you.
>  
> Best regards,
> Hongjun Xiang
> 
> =============================================================
>  H. J. Xiang
>  Postdoctoral Research Assistant
>  Department of Chemistry
>  North Carolina State University
>  Raleigh, NC 27695-8204
>  Tel: 001-919-515-8919 
>  http://www4.ncsu.edu/~hxiang/
> =============================================================
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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