[Wien] Band gap not matching with materials project data

[fabien.tran at vasp.at]

In case.scf you have to consider the global band gap, ":GAP (global)". 
With you struct file this gap is 3.17 eV (still fare from 0.96 eV). The 
two other values of the band gap (6.93 eV and 10.37 eV) in case.scf are 
for spin-up and spin-down channels.

On 07.06.2023 11:08, shamik chakrabarti wrote:
> 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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