[Wien] Band gap not matching with materials project data

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