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

[Gavin Abo]

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 
> <mailto:mohaddeseh.abbasnejad at gmail.com>
> Website: academicstaff.uk.ac.ir/moabbasnejad 
> <http://academicstaff.uk.ac.ir/moabbasnejad>
> ---------------------------------------------------------
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