Thanks for the suggestions,
> From: Andrea Dal Corso <dalcorso at sissa.it> > > Please note that the phonon code is not working in versions 5.0 up to > 5.0.2. You need to patch 5.0.2 to obtain 5.0.3. > > Andrea > From: Andrea Dal Corso <dalcorso at sissa.it> > > Note also the following fix that might be relevant in your case: > > http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=1893 > > HTH, > > Andrea Thanks for that Andrea, I already patched to the 5.03 some months ago. The changes in the ef_shift.90 were new to me. I changed the lines, but the results remain the same. I can reproduce the large fermi energy shifts with the QE4.31 version, too. > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > > It seems like a numerical > instability, maybe triggered by the two dimensional character > of the system. I think thats true, as it is the phonon-system with the largest c/a- ratio up to now for me. I am gonna to test a little bit around this topic. Nevertheless, I am still open for new suggestions. I really appreciate the ideas of this list. thanks, Nicki ------------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525460 ------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131028/dc46d646/attachment.html
