<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Thanks for the suggestions, <div><br><div></div><br><blockquote type="cite"><div>From: Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br></div><div><br></div><div>Please note that the phonon code is not working in versions 5.0 up to<br>5.0.2. You need to patch 5.0.2 to obtain 5.0.3.<br><br>Andrea</div></blockquote><br></div><div></div><blockquote type="cite"><div>From: Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br></div><div><br></div><div>Note also the following fix that might be relevant in your case:<br><br><a href="http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=1893">http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=1893</a><br><br>HTH,<br><br>Andrea</div></blockquote><div><br></div>Thanks for that Andrea, I already patched to the 5.03 some months ago. The changes in the ef_shift.90 were <div>new to me. I changed the lines, but the results remain the same. I can reproduce the large fermi energy shifts </div><div>with the QE4.31 version, too.<br><span class="Apple-style-span" style="color: rgb(102, 102, 102); font-family: Tahoma, Verdana, Arial, sans-serif; font-size: 12px; line-height: 14px; "></span><div><br></div><div><br></div><div></div><blockquote type="cite"><div>From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br></div><div><br></div><div>It seems like a numerical<br>instability, maybe triggered by the two dimensional character <br>of the system.</div></blockquote><br></div><div>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 </div><div>around this topic. </div><div><br></div><div>Nevertheless, I am still open for new suggestions. I really appreciate the ideas of this list.</div><div><br></div><div>thanks, Nicki</div><div><br></div><div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div><div>-------------------------------------------------------------</div><div>Nicki Frank Hinsche, Dr. rer. nat.</div><div>Institute of physics - Theoretical physics,</div><div>Martin-Luther-University Halle-Wittenberg,</div><div>Von-Seckendorff-Platz 1, Room 1.07<br>D-06120 Halle/Saale, Germany</div><div><div><div>Tel.: ++49 345 5525460</div><div>-------------------------------------------------------------</div></div></div></div></div></div></span></div></span></div></span></div></span></div></span></div></span> </div><br></body></html>