Dear Prof. Matteo Cococcioni, I understand what you were saying. I know, in order to use DFT+U+J, I have to set hubbard_u_kind = 0 and Hubbard_J0 =/= 0. And I know formally, DFT+U+J is not a simplified version of rotational invariant DFT+U.
But, firstly I would like to figure the problem of rotational invariant DFT+U, since it is a common method. Secondly, regarding DFT+U+J, the term in formula (8) of CuO paper looks like the difference between U-2J and U-3J, in Kanamori language. So, in my opinion, interaction model in rotational invariant DFT+U is, at least, more decorated. I hope you can agree. I realized my issue is a little bit niche. Probably I will stop, before I have something more concrete. Thank you very much for your explanation of DFT+U+J, it certainly gave me one more way to think about my issue. Cheers Jia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/4406238a/attachment.html
