Laurence, Thanks for your comments. It is a good idea to download a newer version anyway, but unfortunately my problem is of different sort. I can converged to the machine accuracy both calculations, WIEN2k_07 and WIEN2k_09, and the results are physically different. I have no problem with convergence in either case, and can verify manually that both calculations are fully converged. The problem is therefore unrelated to a possible bug in the mixing scheme.
Jianxin, Ce in some compounds is in mixed valence state or close to that. In those cases, you may have problems with convergence, and you should be careful fighting these problems, because even if you manage to converge the calculations, that may be a rather unphysical solution. In CeTe3 Ce is not close to mixed valency so there is no problem with convergence. Neither should there be any with pnictides, assuming you are talking about U on Fe, except that LDA+U is completely unphysical for these materials. Igor -- ********************************************************************** Igor Mazin, NRL, code 6390, 4555 Overlook Ave SW, Washington, DC 20375 Phone: (202) 767-6990; Fax: (202) 404-7546; e-mail mazin at nrl.navy.mil Home Page http://cst-www.nrl.navy.mil/users/mazin **********************************************************************
