[Pw_forum] Large shift of the Fermi energy - phonons, slab

Nicki Frank Hinsche nicvok at freenet.de
Mon Oct 28 15:45:45 CET 2013

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

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