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 ? https://gitlab.com/QEF/q-e/-/issues (https://link.getmailspring.com/link/[email protected]/0?redirect=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fissues&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) Anyway, just to clarify, the xspectra code does work in many cases. It could be a problem with the code or the pseudopotential. cheers Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/[email protected]/1?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/[email protected]/2?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Jun 28 2021, at 4:04 am, Feifei Tian <[email protected]> wrote: > Sorry for that the attachment link has expired. This is the new link: > https://drive.google.com/file/d/1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm/view?usp=sharing > > (https://link.getmailspring.com/link/[email protected]/3?redirect=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm%2Fview%3Fusp%3Dsharing&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > > Any suggestions would be greatly appreciated. > > Feifei Tian > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
