Dear Sir, Should I keep 3x2x2 for a structure having less atoms along y & z -direction in comparison to x-direction?
On Fri, 25 Aug 2023 at 20:46, Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > Did you do the calculations ? Then you know the answer. > > All what we can say without details: One of the choices is for sure wrong. > > Am 25.08.2023 um 07:15 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have a basic question. > > Whether there would be energy difference between k point sampling via > > 2x2x3 & 3x2x2? > > > > Looking forward to your reply. > > > > witty regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, 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 > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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