Dear Gavin Abo Thank you for your help.
Regards, Mohaddeseh On Tue, Feb 16, 2021 at 5:14 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > Probably, nobody in this mailing list can help you with that. That is > because the WIEN2k users that developed and hosted the add_boltz2_to_w2web > package for doing that changed its availability from public to private. > > A long time ago, I think a WIEN2k user mentioned to me in a private > communication that they got a newer version of that package in a Facebook > group after getting accepted to the private group, which should be at: > > https://www.facebook.com/groups/wien2k.Algeria > > However, I'm not a member of that group, so I don't know if that is > available or supported there today. You would have to try joining the > group yourself to find out. > > If I recall correctly, the add_boltz2_to_w2web package had some plotting > functionality that might have been helpful. However, beyond that it might > not have been so useful. > > It is likely better to learn how to use the btp2 terminal commands instead > (that do not use w2web) that are given in the BoltzTraP2 tutorial: > > https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial > > That is because when users encounter WIEN2k calculations that require a > HPC (high computing cluster) system, those calculations need terminal > commands submitted in a job script: > > http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html > > The add_boltz2_to_w2web using BoltzTraP2 would provide a calculated result > for ZT using: > > ZT = σS^2T/ke > > However, as you can see, the result is usually incorrect as it neglected > the significant kl contribution: > ZT = σS^2T/(ke + kl) > > where > > σ is the electrical conductivity > S is the Seebeck coefficient > T is Temperature > ke is the electronic thermal conductivity > kl is the lattice thermal conductivity > > Other DFT software such as VASP and Quantum Espresso should be able to > calculate kl using software such as phono3py and almabte: > https://phonopy.github.io/phono3py/ > https://almabte.bitbucket.io/ > > Unfortunately, I have not heard of an interface program for WIEN2k yet > that can calculate kl. You can read about why the WIEN2k kl calculation > was not supported by phono3py at: > > https://sourceforge.net/p/phonopy/mailman/message/35680830/ > On 2/16/2021 3:18 AM, Mohaddeseh Abbasnejad wrote: > > Dear users. > > Hello everyone > > I was wondering if you would guide me how I can add Boltztrap in the tasks > part of graphical interface w2web. I have installed Boltztrap using the pip > command. I have also exported the PATH of boltztrap to .bashrc. > Any help would be appreciated. > > Best regards. > Mohaddeseh > > > > > -- > --------------------------------------------------------- > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: mohaddeseh.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > --------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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