On 8/3/2010 11:28 AM, Peter Blaha wrote: > What happens when you copy the clm* dmat* vorb* files from one directory > to the other and continue.
As opposed to continuing from the same directory? I did not try, but I am not exactly sure what do you mean. I need to copy all input files as well, and then I do not understand what is the difference compares to just continuing from the same directory. > > Did you just reach another state ? I do. The first iteration after switching the versions shows a very large charge distance, and then it converges - to the same valence state, sure, but the f states are shifted by about 1 eV w.r.t. the d-states (and Fermi). > It could be because of different mixing... I do not see how. I start with the charge densities that in the old version were fully converged, the output was identical to the input. Thanks Igor > >> 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. >> > -- ********************************************************************** 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 **********************************************************************