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<div dir="ltr">Thank you so much for<span> your help.</span></div>
<div dir="ltr"><span>That is a real good point.</span></div>
<div dir="ltr"><span>Can you share the modified version of qe2boltz.py?</span></div>
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<div dir="ltr"><span>Thanks,</span></div>
<div dir="ltr"><span>Elham , PhD Canada UNB</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceresoli@cnr.it><br>
<b>Sent:</b> Saturday, May 4, 2024 9:05:27 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Boltztrap Calculation</font>
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<div class="PlainText">✉External message: Use caution.<br>
<br>
<br>
Dear Elham,<br>
... in short: use BoltzTrap2!<br>
<br>
I have fixed qe2boltz.py but I don't recommend using Boltztrap 1...<br>
<br>
I have found the following glitches:<br>
- for spin polarized systems, it will compute the transport properties<br>
only of the spin up channel<br>
- if you don't change 'TETRA' to 'HISTO' in the file generated by<br>
qe2boltz.py, the Fermi level is miscalculated, with the result<br>
that even insulators will have a finite conductivity<br>
- when the Fermi level is inside the gap, the Seebeck coefficient<br>
is meaningless (don't plot it!)<br>
<br>
I'm writing this, hoping to help whoever is doing thermoelectric<br>
calculations. Do not blame "Reviewer #2" then... 😂<br>
<br>
Best,<br>
D.<br>
<br>
<br>
<br>
<br>
On 5/3/24 14:50, Elham Rezaee wrote:<br>
> Dear Quantum Espresso Users,<br>
> I hope this email finds you well. I am reaching out to seek assistance regarding<br>
> a Boltztrap calculation I am attempting to perform on the ComputeCanada cluster.<br>
> I have successfully completed relax and nscf calculations in Quantum Espresso<br>
> (QE), and following the tutorial provided at<br>
> <a href="https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/">https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/</a><br>
> <<a href="https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/">https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/</a>>, I was<br>
> able to generate the files prefix.structure and prefix.energy. However, I<br>
> encountered difficulties obtaining the results for prefix.def and prefix.intract.<br>
> I should mention that while I could obtain all these 4 files for the silicon<br>
> (Si) material, I am facing challenges with my compound, which lacks symmetry.<br>
> Despite employing the following command in Python to handle the 'No symmetry<br>
> found' error: /elif 'No symmetry found' in line:/<br>
> / nsym = 1/<br>
> / try:/<br>
> / print(nsym)/<br>
> / except:/<br>
> / nsym = 1/<br>
><br>
> I am unable to generate prefix.def and prefix.intract files.<br>
> Does anyone have suggestions on what steps I should take next to address this<br>
> issue? Alternatively, does anyone possess a version of the Python file that<br>
> effectively handles this part of the process? The link provided in the tutorial<br>
> for qe2boltz.py seems to be inaccessible.<br>
> Thank you,<br>
> Best regards,<br>
> Elham Rezaee, PhD<br>
> University of New Brunswick, Canada<br>
<br>
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