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 < [email protected]> 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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