[Wien] LDA+U changed between the versions?

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

[Wien] LDA+U changed between the versions?

What happens when you copy the clm* dmat* vorb* files from one directory to the other and continue. Did you just reach another state ? It could be because of different mixing... Thanks for your comments. It is a good idea to download a newer version anyway, but unfortunately my problem is of

[Wien] LDA+U changed between the versions?

I agree. Unfortunately, the opposite is not necessarily true - LDA+U may converge well, and still be unphysical. On 8/3/2010 11:36 AM, Laurence Marks wrote: One important addendum. If LDA+U is unphysical, it may not converge and nothing you do will make it! I ran into something like this some

[Wien] LDA+U changed between the versions?

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. Is the density matrix converged -- look in case.dmatup_old case.dmatup (I think). It is quite possible to have the densities converged (e.g. :DIS), but the

[Wien] LDA+U changed between the versions?

This may have been already discussed here, but here is the question: I have a calculation (CeTe3, if that matters) that was 2 years ago converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit. Now if I try to run WIEN2k_09 on these files, it finds the calculation completely unconverged and

[Wien] LDA+U changed between the versions?

Hi Laurence and Peter, Has the version 10.2 been available for download? Thanks, Jianxin On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: Two comments: 1. There was a bug in the density matrix mixing which was introduced with the hybrids (around Wien2k 8.X) which is corrected in