[QE-users] "a" "b" values in "xanes.save" show "NaN" in xspectra calculation

[Lorenzo Paulatto]

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/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/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/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/1?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/87634EF2-43E9-4987-92FD-CCF27A2A7A66@getmailspring.com/2?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
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On Jun 28 2021, at 4:04 am, Feifei Tian <feifei.tian.cn at gmail.com> 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/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)
>
> Any suggestions would be greatly appreciated.
>
> Feifei Tian
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