I have used 5 combinations for checking the convergence of monolayer & lithiated monolayer graphene. They are (1) 2x2x2, (2) 3x2x2, (3) 4x3x2, (4) 4x3x3 & (5) 4x4x3. The saturation was found to be observed from 4x3x2 (total 24 k points) settings. In this regard is it appropriate to choose 4x3x2 or 3x3x3 for sampling of lithiated monolayer graphene?
On Fri, 25 Aug 2023 at 15:59, shamik chakrabarti <shamik15041...@gmail.com> wrote: > With regards to the above discussion, which choice would be correct for > lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ? > > Looking forward to your reply. > > with regards, > > On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti <shamik15041...@gmail.com> > wrote: > >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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