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 <samirr...@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 <rub...@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: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > > On Jun 21, 2022, at 3:39 AM, Samir Rom <samirr...@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 > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
