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. Do I have to include spin-orbit coupling and then turn on LDA+U slowly?
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/20111019/f2f84d65/attachment.htm>
