For core states we do some "naive" approximation (which is usually ok):
Although we have a fully relativistic description with j as quantum numbers (and as you say, s is NOT a good q.n.), we neglect this fact and perform two independent calculations, one in the spin-up and the other one in the spin-dn potential. Each of the resulting states will be occupied only by half and "count" as spin-up" or dn state, respectively. Thus an input with 9 d-electrons gives you "4.5" spin-up electrons. Am 06.05.2011 22:25, schrieb Dat Do: > 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 <mailto:dodat at msu.edu> > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
