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

[Feifei Tian]

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 <users-request at lists.quantum-espresso.org>
wrote:

>
> Date: Thu, 1 Jul 2021 09:53:43 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at sorbonne-universite.fr>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>
> Subject: Re: [QE-users] "a" "b" values in "xanes.save" show "NaN" in
>         xspectra calculation
> Message-ID: <87634EF2-43E9-4987-92FD-CCF27A2A7A66 at getmailspring.com>
> 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 <feifei.tian.cn at gmail.com> wrote:
>
> End of users Digest, Vol 168, Issue 1
> *************************************
>
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