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<div dir="ltr">Thank you so much for your help.</div>
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<div dir="ltr">Best,</div>
<div dir="ltr">Elham ,</div>
<div dir="ltr">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 4:06:10 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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