Thanks for your test. I have opened an issue in gitlab ( https://gitlab.com/QEF/q-e/-/issues/343).
On Thu, Jul 1, 2021 at 6:01 PM <[email protected]> wrote: > > Date: Thu, 1 Jul 2021 09:53:43 +0200 > From: Lorenzo Paulatto <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > > Subject: Re: [QE-users] "a" "b" values in "xanes.save" show "NaN" in > xspectra calculation > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > 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 > 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 Universit? > phone: +33 (0)1 442 79822 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > On Jun 28 2021, at 4:04 am, Feifei Tian <[email protected]> wrote: > > End of users Digest, Vol 168, Issue 1 > ************************************* >
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