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<div class="">Dear Feifei Tian,</div>
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<div class="">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.</div>
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<div class="">I managed to get around it by using an older version of QE, for me it worked with the 6.1-version.</div>
<div class="">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. </div>
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<div class="">Cheers,</div>
<div class="">Pamela</div>
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<div>----------------</div>
<div>Pamela Svensson, PhD student<br class="">
Uppsala University</div>
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<div class="">On 28 Jun 2021, at 04:04, Feifei Tian <<a href="mailto:feifei.tian.cn@gmail.com" class="">feifei.tian.cn@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Sorry for that the attachment link has expired. This is the new link:
<div class=""><a href="https://drive.google.com/file/d/1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm/view?usp=sharing" class="">https://drive.google.com/file/d/1FR07VAmKNxN-nt50GhMo-F_jPDYslBNm/view?usp=sharing</a><br class="">
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<div class="">Any suggestions would be greatly appreciated.</div>
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<div class="">Feifei Tian</div>
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