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? Or should I always turn on Spin-Orbit coupling? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111017/1c366349/attachment.htm>