[Wien] Whether magnetic moment per atom can be trusted in mbj

[fabien.tran at vasp.at]

About magnetism with mBJ:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.024407

On 21.09.2022 19:16, shamik chakrabarti wrote:
> Dear Wien2k users,
> 
>                         TB-mbj is used for simulating more accurate
> band gap in comparison to that obtained in GGA+U approach. I think as
> the DOS is more accurate, magnetic moment per atom should also be
> trusted. Is it so?
> 
> This question arise as I have obtained high spin configuration using
> GGA+U while obtain low spin configuration using TB-mbj. Any comment on
> that?
> 
> Looking forward to your reply in this regard.
> 
> with regards,
> 
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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