[QE-users] Boltztrap Calculation

[Davide Ceresoli]

Here it is. I hope I haven't introduced new bugs.
Please check if the results make sense!

Anyway, I find it's much easier to do:
pip install BoltzTraP2
btp2 -n 8 interpolate -m 20 ./scratch/
btp2 -n 8 integrate -b 5000 interpolation.bt2 300 400 500 600
...

HTH.

D.




On 5/4/24 14:44, Elham Rezaee wrote:
> Thank you so much for  your help.
> That is a real good point.
> Can you share the modified version of qe2boltz.py?
> 
> Thanks,
> Elham , PhD Canada UNB
> 
> Get Outlook for iOS <https://aka.ms/o0ukef>
> --------------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of Davide 
> Ceresoli <davide.ceresoli at cnr.it>
> *Sent:* Saturday, May 4, 2024 9:05:27 AM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Boltztrap Calculation
> ✉External message: Use caution.
> 
> 
> Dear Elham,
> ... in short: use BoltzTrap2!
> 
> I have fixed qe2boltz.py but I don't recommend using Boltztrap 1...
> 
> I have found the following glitches:
> - for spin polarized systems, it will compute the transport properties
>     only of the spin up channel
> - if you don't change 'TETRA' to 'HISTO' in the file generated by
>     qe2boltz.py, the Fermi level is miscalculated, with the result
>     that even insulators will have a finite conductivity
> - when the Fermi level is inside the gap, the Seebeck coefficient
>     is meaningless (don't plot it!)
> 
> I'm writing this, hoping to help whoever is doing thermoelectric
> calculations. Do not blame "Reviewer #2" then... 😂
> 
> Best,
> D.
> 
> 
> 
> 
> On 5/3/24 14:50, Elham Rezaee wrote:
>> 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/ 
> <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/>
>> <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ 
> <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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-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+
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