Dear Banhi, the current w2w interface does not create the .dmn file you need for the symmetry-adapted wannierization. We recently started a discussion about adding new features to w2w (the dmn file was on the list), but there is no timeline yet.
Best regards 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 From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of Banhi Chatterjee Sent: Wednesday, July 6, 2022 1:42 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Symmetry adapted wanniers using wien to wannier interface Dear users, I am interested in performing a symmetry adapted Wannierization using the keyword "site_symmetry=.true." in the .win file. However, this needs an additional input file seedname.dmn (in addition to the amn, and mmn files) which the wien2wannier interface (version 19.1) do not produce. Is there a way to do a symmetry adapted Wannier using the existing versions of Wien2k and wien2wannier codes? Thanks a lot for your reply. Regards Banhi -- Dr. Banhi Chatterjee Post-doctoral researcher Jozef stefan Institute, Ljubljana, Slovenia e-mail: mailto:banhi.chatter...@ijs.si mailto:banhi...@gmail.com _______________________________________________ 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
