[Wien] Regarding adding BoltzTraP to WIEN2k in graphical interface w2web

[Mohaddeseh Abbasnejad]

Dear Gavin Abo

Thank you for your help.

Regards,
Mohaddeseh

On Tue, Feb 16, 2021 at 5:14 PM Gavin Abo <gsabo at 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.abbasnejad at gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> ---------------------------------------------------------
>
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-- 
---------------------------------------------------------
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.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
---------------------------------------------------------
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