I think I need to simulate the energy of diatomic nitrogen..but how to do it?
On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Prof. Blaha, > > I want to simulate the formation energy of C5N (nitrogen > doped monolayer graphene) with respect to the phase separation between C6 & > N. Which struct file of nitrogen then we should choose? > > with regards, > > On Wed, 7 Jun 2023 at 16:00, Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > >> Besides what Fabien answered: >> >> The magnetic moment is fortunately 6 uB, not 0.6. Each N atom >> contributes obviously 3 electrons. >> >> If I interpret the website correctly, these are r2scan data, not PBE >> anymore ??? >> >> Anyway, N in hcp close packed structure ??? >> >> In databases you can do everything .... >> >> Am 07.06.2023 um 11:08 schrieb shamik chakrabarti: >> >> Dear Wien2k users, >> >> I have tried to optimize the crystal structure of >> Alpha-N2 by using data from " >> https://materialsproject.org/materials/mp-12103/#electronic_Structure" >> However, after optimization (or even with the unoptimized cell) we are >> getting vast different electronic band gap. >> The structure on " >> https://materialsproject.org/materials/mp-12103/#electronic_Structure" >> tells band gap as *0.96 eV* while our optimized structure ( or even with >> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. >> However the magnetic moment is coming the same (~0.6 muB) for both >> the cases. I am attaching the optimized struct file herewith this mail. >> >> Looking forward to your response in this regards. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> _______________________________________________ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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
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