I have another question, should we use only 1 or 2 k-points? On Wed, 7 Jun 2023 at 21:01, shamik chakrabarti <shamik15041...@gmail.com> wrote:
> 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 >> > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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