[Wien] Regarding BoltzTraP2 for spin polarized materials

[Gavin Abo]

If you are referring to classical BoltzTraP (e.g., version 1.2.5), I 
have not seen any support recently for that and past support was very 
limited.

If you are referring to BoltzTraP2 that the developers replaced the 
classical BoltzTraP with, that is supported over in BoltzTraP Google 
group.  For joining that, see the BoltzTraP2 webpage at:

https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

The BoltzTraP2 developer uses VASP, so transport calculation with that 
are the most mature.  There has been a lot of interest in use of Quantum 
Espresso but the types of calculations that can done with that are still 
limited and are being worked on.

I haven't seen many WIEN2k users posting in the the Google group, 
especially WIEN2k experts.  So BoltzTraP2 calculations with WIEN2k are 
still quite limited.  If I recall correctly, it has implemented handling 
of regular non-spin polarized, regular non-spin polarized with spin 
orbit, and regular spin polarized.

However, other more advanced calculations such as spin polarized with 
spin orbit, hf, and so on with it are questionable.  There are some 
tricks that can be done to push the data through the BoltzTraP2 program 
for at least some of those but they have not been confirmed if they are 
working correctly or not.  Thus, it requires one's own scientific 
expertise to ensure that is not just GIGO [1] that is producing.  Of 
course, if one finds an interface to be incomplete or not implemented, 
they could write their own. The BoltzTraP2 have a tutorial wiki page 
that has an example for making such an interface, which is at [2].

The BolzTraP2 Google group has many past BoltzTraP2 conversion posts 
that you could search through and read.

[1] https://en.wikipedia.org/wiki/Garbage_in,_garbage_out
[2] https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta

On 7/23/2021 1:27 PM, Mohaddeseh Abbasnejad wrote:
> Dear experts,
>
> Hello,
> I Hope you are doing well.
> I was wondering if you could help me how I am able to run BoltzTraP 
> for spin polarized materials.
> Any help would be appreciated.
>
> Regards,
> M. Abbasnejad
>
> -- 
> ---------------------------------------------------------
> 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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