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

 

 

Mohaddeseh Abbasnejad Tue, 16 Feb 2021 02:19:16 -0800

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

 The answer

Gavin Abo Tue, 16 Feb 2021 05:44:49 -0800

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/

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20830.html