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 <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy
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