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I tried using ShengBTE t get the thermal conductivity of PE after performing phonon calculations using quantum espresso. When I used version 1.5.0 ShengBTE I got some numbers at the beginning of the output file and then keep getting NaN instead of numbers. I would like to know the reasons behind that please and how to solve it.

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    $\begingroup$ We would likely need to see your input and output files to have a sense of what could cause this. $\endgroup$ Commented Dec 5, 2024 at 18:20
  • $\begingroup$ Thank you. I've tried to paste the code but there is a message stating that's it's too long. I'm not sure if I can attach the code as file. Please help. Thank you $\endgroup$ Commented Dec 6, 2024 at 22:25
  • $\begingroup$ Commenters aren't notified automatically of any messages, you need to tag them if you want them to know about it, like this @Tyberius . In answer to your question, is pastebin any good? $\endgroup$ Commented Dec 16, 2024 at 12:39
  • $\begingroup$ Have you checked that there are no imaginary ("negative") frequencies? $\endgroup$ Commented Dec 16, 2024 at 12:41

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