Dear wien2k(ers), I'm using method suggest by Madsen and Novak (MN) (http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf) to calculate the effective U. I reproduced their results. However I have some fundamental (and maybe naive) question:
1. In the Anisimov paper (cited by MN), they use m, s representation in which on state is defined by |{mi,si}>. However in wien2k, the core states are treated relativistically, hence, the s is not a good quantum number anymore. Is the energy that we obtained from wien2k equivalent to the one used in Anisimov's paper? 2. In order to get 4.5 spin up, MN suggested to modify the case.inc to include the d states of Ni as follow: Ni.incup_+.50 7 1.00 1,-1,2 2,-1,2 2, 1,2 2,-2,4 3,-1,2 3, 2,4 <== 3d4 3,-3,5 <== 3d5 How does wien2k interpret this input to get 4.5 spin up? Thanks in advance ------ Dat Thanh Do Graduate student, Physics and Astronomy Department, Michigan State University, East Lansing, Michigan, 48824, US. Email: dodat at msu.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/9cd309e8/attachment.htm>