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

[Pamela Svensson]

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


On 28 Jun 2021, at 04:04, Feifei Tian <feifei.tian.cn at gmail.com<mailto: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
Any suggestions would be greatly appreciated.

Feifei Tian
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