[Wien] Band gap not matching with materials project data

[Peter Blaha]

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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> 
>         -- 
>         -----------------------------------------------------------------------
>         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>           
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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
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
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