What is the reason behind this problem while calculating thermoelastic property of a compound using Boltztrap code in quantum espresso?

14 November 2023 1 7K Report

I am facing this problem while calculating the thermoelastic properties of a compound. I used Boltztrap code in quantum espresso. Is there any solution?

Ricardo Tadeu Maia

Hello Md. Tanvir Hossain.

Nowadays, the method that used qe2boltz.py is outdated. You can follow the methods to install Boltztrap2 as follow:

https://youtu.be/lN_QLQmK7kQ?si=AFOW6Rep37_dDM5-

Watch all playlist, there are a few calculations that you can replicate.

Best regards,

Ricardo Tadeu

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