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

[Gavin Abo]

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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