[Thermo_pw-forum] Issue with "mur_lc_t" calculation using thermo_pw

Mostafa Yaghoobi mostafa.yaghoobi73 at gmail.com
Wed Jul 26 19:24:01 CEST 2023


Dear Thermo_pw developers,

I hope this email finds you well. My name is Mostafa Yaghoobi, and I am
writing to you because I have encountered a problem while using Thermo_pw
in the "mur_lc_t" calculation.

During the initial steps of the calculation, it abruptly stops, and I
receive the following error message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine thermo_setup (1): Thermal expansion not available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

As a beginner in thermo_pw, I am facing difficulties in resolving this
issue. Therefore, I would sincerely appreciate any suggestions or
assistance you could provide to help me overcome this problem. I have
attached the relevant input files.

Thank you very much for your time and consideration. I look forward to your
prompt response.

Best regards,

Mostafa Yaghoobi, Isfahan University of Technology.
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