I assumed you are running on different machines .... So now it is even easier to find out, where the differences come from.
Just run 1 iteration and compare the scf file (and *vorb* files) to see where the differences are. Do they come from orb, lapw1, lapwdm ??? Without any detailed info, I cannot help. >> 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. >>> >> > -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria