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

[shamik chakrabarti]

On Sat, 30 Jul 2022 at 23:09, shamik chakrabarti <shamik15041981 at gmail.com>
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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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