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

[Stefaan Cottenier]

As a general rule: look into the :log file, and execute lapw1 and  
lapwso with the options you find there (i.e. these are the options  
used during the scf cycle).

Stefaan


> 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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>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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