[Wien] Band gap not matching with materials project data
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 7 14:41:50 CEST 2023
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.blaha at 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
> > <shamik15041981 at gmail.com <mailto:shamik15041981 at 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.blaha at tuwien.ac.at
> > <mailto:peter.blaha at 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
> >>
> >> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at>
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> >
> > --
> >
> -----------------------------------------------------------------------
> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> > Phone: +43-158801165300
> > Email:peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
>
> > WWW:http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
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> >
> -------------------------------------------------------------------------
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> >
> >
> >
> > --
> > 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 at 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.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
> _______________________________________________
> Wien mailing list
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>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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