[Wien] How to calculate AHC in wien2k?

[Rubel, Oleg]

I see. Thanks for sharing. Many people complain about difficulties with MLWF, but the wannier90 community also tries to address issues to make wannierization easier. Maybe those lectures/tutorials will help (see https://indico.ictp.it/event/9789/other-view?view=ictptimetable )
"Selected columns of density matrix for Wannier functions…”, “Automated Wannierisation & SCDM”, “Spread-balanced Wannier functions and automated Wannierization with the ASE”.

Once again, I do not think we have a solution within the WIEN2k ecosystem.

All the best
Oleg

> On Jun 21, 2022, at 3:33 PM, Samir Rom <samirrom7 at gmail.com> wrote:
> 
> Hi,
> Thanks for your reply. I am facing some problems in building an effective model using the MLWF function as my band structure is not that clean and it has several band crossings near Fermi level. That is why I am avoiding this path and am thinking of calculating in a different way. I can get the Berry curvature information by using the Kubo formula. Anomalous Hall conductivity is nothing but the Berry curvature sum over the first BZ. Can you suggest anything better than this?
> 
> Best regards,
> Samir Rom
>  
> SAMIR ROM
> Senior Research Fellow (SRF)
> Department of Condensed Matter Physics and Material Sciences.
> S N Bose National Centre for Basic Sciences
> JD Block, Sector-III, Salt lake City, Kolkata-700106
> West Bengal 
> India
> 
> 
> 
> On Tue, Jun 21, 2022 at 9:16 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:
> Dear Samir,
> 
> It is not possible to get AHC in WIEN2k without wannier90, as far as I know. My understanding is that one needs to get the Berry curvature Omega(k) (we only have the Berry phase). Also, we need a very fine k mesh (something like 200x200x200 for iron) to resolve fast-changing Omega(k) on the Fermi surface.
> 
> Would you mind sharing your experience related to WIEN2k interface to wannier90? What is your reason to avoid Wannier?
> 
> Thank you
> Oleg
> 
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rubelo at mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web: http://olegrubel.mcmaster.ca
> 
> > On Jun 21, 2022, at 3:39 AM, Samir Rom <samirrom7 at gmail.com> wrote:
> > 
> > Dear Wien2k users,
> > 
> > Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k self-consistently without first building an effective model using the maximally localised generalised Wannier function (MLWF)?
> > 
> > Best regards,
> > SAMIR ROM
> > Senior Research Fellow (SRF)
> > Department of Condensed Matter Physics and Material Sciences.
> > S N Bose National Centre for Basic Sciences
> > JD Block, Sector-III, Salt lake City, Kolkata-700106
> > West Bengal 
> > India
> > 
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