[Wien] Band gap not matching with materials project data

[Peter Blaha]

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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-- 
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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           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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