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