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Dear David,</div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif;">I wanted to update you on my progress with the script you provided. I've successfully run all the necessary parts and also managed to execute BoltzTraP.
However, I'm encountering an issue where all output files, such as </span><span style="font-family: "Söhne Mono", Monaco, "Andale Mono", "Ubuntu Mono", monospace; font-weight: 600;"><code style="font-family: "Söhne Mono", Monaco, "Andale Mono", "Ubuntu Mono", monospace;">prefix.trace</code></span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif;">,
are coming out empty.</span></div>
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I'm currently working with the Compute Canada cluster, which only has BoltzTraP version 1 available. I also tried to install BoltzTraP 2 on my Windows system, but I was unable to do so.</div>
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Could you possibly have any insights into why these output files might be empty? </div>
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Thank you very much for your assistance.</div>
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Best regards,</div>
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Elham Rezaee, PhD, UNB Canada</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> Monday, May 6, 2024 4:06 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>
Here it is. I hope I haven't introduced new bugs.<br>
Please check if the results make sense!<br>
<br>
Anyway, I find it's much easier to do:<br>
pip install BoltzTraP2<br>
btp2 -n 8 interpolate -m 20 ./scratch/<br>
btp2 -n 8 integrate -b 5000 interpolation.bt2 300 400 500 600<br>
...<br>
<br>
HTH.<br>
<br>
D.<br>
<br>
<br>
<br>
<br>
On 5/4/24 14:44, Elham Rezaee wrote:<br>
> Thank you so much for your help.<br>
> That is a real good point.<br>
> Can you share the modified version of qe2boltz.py?<br>
><br>
> Thanks,<br>
> Elham , PhD Canada UNB<br>
><br>
> Get Outlook for iOS <<a href="https://aka.ms/o0ukef">https://aka.ms/o0ukef</a>><br>
> --------------------------------------------------------------------------------<br>
> *From:* users <users-bounces@lists.quantum-espresso.org> on behalf of Davide<br>
> Ceresoli <davide.ceresoli@cnr.it><br>
> *Sent:* Saturday, May 4, 2024 9:05:27 AM<br>
> *To:* users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> *Subject:* Re: [QE-users] Boltztrap Calculation<br>
> ✉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>><br>
>> <<a href=""></a>https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/<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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<br>
--<br>
+--------------------------------------------------------------+<br>
Davide Ceresoli<br>
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)<br>
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br>
Email: davide.ceresoli@cnr.it<br>
Phone: +39-02-50314276, +39-347-1001570 (mobile)<br>
Skype: dceresoli<br>
Website: <a href="http://sites.google.com/site/dceresoli/">http://sites.google.com/site/dceresoli/</a><br>
+--------------------------------------------------------------+<br>
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