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

Hongjun Xiang xhongjun at mail.ustc.edu.cn
Tue Nov 7 20:59:39 CET 2006

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:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -orb -p
x spaghetti -so -p

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 

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