Thank you so much for your help. Best, Elham , PhD,UNB Canada
Get Outlook for iOS<https://aka.ms/o0ukef> ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceres...@cnr.it> Sent: Monday, May 6, 2024 4:06:10 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Boltztrap Calculation ✉External message: Use caution. 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-boun...@lists.quantum-espresso.org> on behalf of Davide > Ceresoli <davide.ceres...@cnr.it> > *Sent:* Saturday, May 4, 2024 9:05:27 AM > *To:* users@lists.quantum-espresso.org <users@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 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (<http://>www.max-centre.eu > <http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> -- +--------------------------------------------------------------+ Davide Ceresoli CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: davide.ceres...@cnr.it Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli Website: http://sites.google.com/site/dceresoli/ +--------------------------------------------------------------+
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
