[QE-users] Boltztrap Calculation

[Elham Rezaee]

Dear Quantum Espresso Users,
I hope this email finds you well. I am reaching out to seek assistance regarding a Boltztrap calculation I am attempting to perform on the ComputeCanada cluster. I have successfully completed relax and nscf calculations in Quantum Espresso (QE), and following the tutorial provided at https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/, I was able to generate the files prefix.structure and prefix.energy. However, I encountered difficulties obtaining the results for prefix.def and prefix.intract.
I should mention that while I could obtain all these 4 files for the silicon (Si) material, I am facing challenges with my compound, which lacks symmetry. Despite employing the following command in Python to handle the 'No symmetry found' error: elif 'No symmetry found' in line:
    nsym = 1
    try:
        print(nsym)
    except:
        nsym = 1

I am unable to generate prefix.def and prefix.intract files.
Does anyone have suggestions on what steps I should take next to address this issue? Alternatively, does anyone possess a version of the Python file that effectively handles this part of the process? The link provided in the tutorial for qe2boltz.py seems to be inaccessible.
Thank you,
Best regards,
Elham Rezaee, PhD
University of New Brunswick, Canada
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