Technically, it should work even with 1x1x1 mesh. The loop is closed in k space through periodic boundary conditions. For a surface, x1 mesh in the perpendicular direction should be sufficient.
Oleg ________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> Sent: Monday, August 24, 2020 14:47 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Berrypi & w2w I'd guess that for an insulator this is not a problem. It would be problematic for metals, but berrypi is not for metals anyway. Am 24.08.2020 um 19:52 schrieb Laurence Marks: > Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will > happen with a surface calculation where along the long direction there > is only one k-point? > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu <http://www.numis.northwestern.edu/> > Corrosion in 4D: www.numis.northwestern.edu/MURI > <http://www.numis.northwestern.edu/MURI> > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > > _______________________________________________ > 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 > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- _______________________________________________ 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