[Wien] LSDA+U

quanyundi quanyundi at gmail.com
Mon Oct 17 12:46:54 CEST 2011


> 
> Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation". And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. 
> 
> What does "an unrestricted, general way" mean?
> 
> The  way I used to do LDA+U is to first generate structure file. Then initialize. Finally, I will edit case.indm and case.inorb according to my materials. Is it correct or not? Or should I always turn on spin orbit coupling?
> 
> 
> 
> Yundi
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