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Dear Quantum Espresso Users,</div>
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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 <a href="https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/" target="_new" id="OWA47d66672-0bc9-cfac-815b-053666c1405b" class="OWAAutoLink" rel="noreferrer" data-loopstyle="linkonly" style="text-decoration: none;">
https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/</a>, 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.</div>
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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:
<i>elif 'No symmetry found' in line:</i></div>
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<i> nsym = 1</i></div>
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<i> try:</i></div>
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<i> print(nsym)</i></div>
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<i> except:</i></div>
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<i> nsym = 1</i> <br>
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I am unable to generate prefix.def and prefix.intract files.</div>
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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.</div>
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Thank you,</div>
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Best regards,</div>
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Elham Rezaee, PhD<br>
University of New Brunswick, Canada</div>
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