<div>I could reproduce the problem, but I do not have the time to look for the root cause at this point. Could you open a bug report in the tracker ? <a href="https://link.getmailspring.com/link/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/0?redirect=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fissues&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://gitlab.com/QEF/q-e/-/issues">https://gitlab.com/QEF/q-e/-/issues</a><br></div><div>Anyway, just to clarify, the xspectra code does work in many cases. It could be a problem with the code or the pseudopotential.</div><br><div>cheers</div><br><div><signature id="initial">Dr. Lorenzo Paulatto<br>IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>phone: +33 (0)1 442 79822 / skype: paulatz<br><a href="https://link.getmailspring.com/link/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/1?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://link.getmailspring.com/link/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/2?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">https://anharmonic.github.io/</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</signature></div><div class="gmail_quote_attribution">On Jun 28 2021, at 4:04 am, Feifei Tian <feifei.tian.cn@gmail.com> wrote:</div><blockquote><div><div>Sorry for that the attachment link has expired. This is the new link:</div><div><div><a href="https://link.getmailspring.com/link/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/3?redirect=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm%2Fview%3Fusp%3Dsharing&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://drive.google.com/file/d/1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm/view?usp=sharing">https://drive.google.com/file/d/1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm/view?usp=sharing</a></div></div><div>Any suggestions would be greatly appreciated.</div><div><br></div><div>Feifei Tian</div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote><img class="mailspring-open" alt="Sent from Mailspring" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">