Thank you Sir On Wed, 7 Jun 2023, 21:00 Peter Blaha, <peter.bl...@tuwien.ac.at> wrote:
> Looks ok. > > > Am 07.06.2023 um 14:41 schrieb shamik chakrabarti: > > Dear Prof. Blaha, > > I am sending a cif file of diatomic N2 herewith > this email. Kindly suggest to me if it is right. > > with regards, > > On Wed, 7 Jun 2023 at 17:43, Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > >> You have to simulate a N2 molecule. >> >> Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that >> their distance is about the experimental distance. >> >> Use identical RMT and RKMAX values when you simulate N2, C5N and >> graphite. >> >> >> >> Am 6/7/23 um 13:24 schrieb shamik chakrabarti: >> > 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 <mailto: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 >> > <mailto: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 < >> 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 < >> 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 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: +43-158801165300 >> > Email:peter.bl...@tuwien.ac.at <mailto: >> peter.bl...@tuwien.ac.at> >> > WWW:http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> >> WIEN2k:http://www.wien2k.at <http://www.wien2k.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 >> > >> > >> > >> > -- >> > 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 >> WWW: http://www.imc.tuwien.ac 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 > > _______________________________________________ > 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 >
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