Dear Sir, I have to use these three numbers as I am trying to initialize for HSE06 calculation...
On Fri, 25 Aug 2023 at 21:42, Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > Very basic solid state theory: > > k-space has NOTHING to do with atoms .... > > It is connected with the reciprocal lattice (what the hell is this ??) > > Anyway, if direct space (unit cell dimension) is large in one direction, > reciprocal space is small. To sample k-space, you need many points when > the reciprocal lattice vector is large (i.e. direct space is short) and > vice versa. > > Obviously, if a and b axes of a lattice have equal length, you have to > use the same number of points in these 2 directions in k-space. > Otherwise, you should use a k-mesh ratio, which is inversely > proportional to the unit cell length. > > And finally: why are you choosing your k-mesh yourself by this > dangerous method of specifying 3 numbers, if you have no idea what you > are doing. Use the suggestions of WIEN2k_22 during initialization with a > certain precision and the metal/nometal option. > > Am 25.08.2023 um 11:53 schrieb shamik chakrabarti: > > 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 > > <mailto: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 > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 < > 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 <mailto:peter.bl...@tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 < > 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 > > > > _______________________________________________ > > 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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