[Wien] LSDA+U

[Yundi Quan]

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?
What is the general procedure for doing LDA+U caluclation?

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?



Yundi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111016/384a9495/attachment.htm>