[Wien] Step by step method to run BoltzTrap for calculating electronic conductivity

[shamik chakrabarti]

Dear Prof. Gavin,

                   Thank you for your response. It will be of great help.
Thanks once again.

with regards,

On Sat, 21 Dec 2019 at 19:01, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Since BoltzTraP 1.2.5 is no longer being maintained by the developers of
> it, use of it is not recommended.
>
> It is recommended to use BoltzTraP2 [1] as there is some WIENk2k support
> for it, but the program is currently limited in what WIEN2k calculations it
> can do since there hasn't been any full time WIEN2k Python expert for it.
> For the most part, it can handle directly the regular serial non-spin
> polarized calculations. There are, however, tricks that can be tried from
> some of the other calculations (spin polarized, parallel, hf) that are not
> yet working directly, which are described in posts that you can search for
> in the BoltzTraP Google Group.
>
> BoltzTraP2 also its own guide on how you can add your own direct interface
> for calculations that are not yet implemented, which is at [2].
>
> For BoltzTraP2, you still need to get the case.energy file from the scf
> [3].
>
> After you have the WIEN2k files from the scf (case.struct, case.scf, and
> case.energy), the step by step instructions to use BoltzTraP2 are given in
> the tutorial [4].  As the tutorial mentions, BoltzTraP2 can generate the
> old case.trace file that BoltzTraP 1.2.5 had.  Thus, you can still follow
> the Al conductivity calculation given in the BoltzTraP 1.2.5 Userguide [5].
>
> There is also a file "BoltzTraP2 WIEN2k Al Conductivity.pdf" [6] that
> describes step by step how to do the Al conductivity calculation using
> add_boltz2_to_w2web [7], but you need to be a member of the Google Group
> first following the information for joining the group at [1] to be able to
> access it.
>
> BoltzTraP2 also has a powerful feature that BoltzTraP 1.2.5 did not have
> where it can do calculations by using it as Python library [8] and has
> examples files for that [9].
> [1] https://www.imc.tuwien.ac.at/index.php?id=21094
> [2] https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html
> [4] https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18140.html
> [6] https://groups.google.com/d/msg/boltztrap/_Z8ogJT4cuM/tthFu36EEAAJ
> [7]
> http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html
> [8] https://gitlab.com/sousaw/BoltzTraP2/-/wikis/library
> [9] https://gitlab.com/sousaw/BoltzTraP2/tree/public/examples
>
> On 12/21/2019 2:16 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>                           I have successfully install BoltzTrap in our
> workstation. However, I have not found any user guide which would depict
> the process clearly. I am not sure about the step by step process for
> running BoltzTrap for calculating electronic conductivity after obtaining
> converged solution from Wien2k.
>
> Any response in this regard will be fruitful for us. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
>
>
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-- 
Dr. Shamik Chakrabarti
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