[Wien] Band gap not matching with materials project data

[shamik chakrabarti]

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> 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
>
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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
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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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