[Wien] BoltzTrap2 with hf potential

[Gavin Abo]

The hf has not been implement yet for BoltzTraP2.

You would have to program your own python interface for it, refer to [1] 
on how a new DFT interface can be added.

Unless it has changed recently, BoltzTraP2 only accepts serial 
calculations for non-spin polarized or spin orbit WIEN2k calculation 
files.  It also might be possible to trick BoltzTraP2 into doing hf by 
forcing it through of those two other types of calculations.

Some additional details were given in the BoltzTraP2 google group at [2].

However, to view [2], you need to be a member by joining the group 
following the Users group section given at [3].

[1] https://gitlab.com/sousaw/BoltzTraP2/-/wiki_pages/siesta
[2] https://groups.google.com/d/msg/boltztrap/yL_B1rPr5Ec/ohFc_5s-EAAJ
[3] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

On 11/4/2019 10:22 AM, Peeyush kumar kamlesh wrote:
> Sir,
> I am using latest version of WIEN2k. I want to know that how can we 
> run boltztrap2 by using hf potential?
>
> Regards
> Peeyush Kumar Kamlesh