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

[Hongjun Xiang]

Dear Prof. Blaha and Cottenier,
Thank you for the replies.
Yes, the first scheme is correct, which can also be seen from the DOS 
analysis.

Best regards,
Hongjun Xiang



Peter Blaha wrote:
> 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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>
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