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

[Feifei Tian]

Dear Pamela,

Thanks for your advice.
I tried to use QE.6.1.0 to repeat my calculation, but it also gave "NaN" in
the xspectra calculation. So I think my problem may not be due to the QE
version.
In your case, your half-core-hole scf calculation failed in the new version
of QE. In my cace, my half-core-hole PP calculation was completed, but my
full-core-hole calculation failed. So I think this is a problem with the PP
I generated.
Also attach my calculation results for reference:
https://drive.google.com/drive/folders/1CpC2_vk424Dsc5e-ful2mW1p7ggJiJ53?usp=sharing

Feifei Tian


On Mon, Jun 28, 2021 at 3:05 PM Pamela Svensson <
pamela.svensson at physics.uu.se> wrote:

> Dear Feifei Tian,
>
> I had a similar problem when running XSpectra with my own generated
> half-core-hole PP but in my case it gave NaN numbers already in the first
> SCF steps.
>
> I managed to get around it by using an older version of QE, for me it
> worked with the 6.1-version.
> With that said, I can’t answer why this happens, since I don’t yet fully
> understand the software, but my guess is that at some point the updated QE
> has become incompatible with some of the keywords used in an XSpectra
> calculation. It is quite an old program after all.
>
> Cheers,
> Pamela
>
> ----------------
> Pamela Svensson, PhD student
> Uppsala University
>
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