[Wien] help: EFERMI OUT OF ENERGY RANGE

Thanks, Dr. Blaha. the NUME was increased and It works now! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100803/e83a6a17/attachment.htm

[Wien] error message in mini.error file

Dear Wien2k users, Sorry to bother you. I have a question concerning mini positions. My output file are: echo ''|min -j 'run_lapw -I -i 40 -fc 1.0 -p ' /.command.420800.2332 Successfully completed. Resource usage summary:

[Wien] problem in plotting result by gnuplot

Hi Tomo, Indeed these are text files. But what standard does grep use to distinguish binary from text files? Since these files Curve_lapw-e dosplot2_lapw-e dosplot_lapw-e eplot2D_lapw-e eplot_lapw-e opticplot_lapw-e rhoplot_lapw-e specplot_lapw-e are text files, I don't understand why grep with

[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