[Wien] mBJ after HF with alpha equals to 0.05

[shamik chakrabarti]

Or is it like below;
                            (1) GGA & then HF with alpha =0.05 for energy &
voltage
                            (2) GGA and then mBJ for electronic band gap

Looking forward to listen from you.

with regards,

On Fri, 10 Feb 2023 at 15:12, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                     I am simulating a spinel cubic structure with formula
> ABCO4 with 56 atoms / unit cell. I have achieved accurate voltage
> prediction with alpha 0.05. However, during DOS I have increased the k-mesh
> to 8 k points. With this the band gap is coming as 0.25 eV which seems to
> be very less (although we do not have experimental data yet). My query is
> should I run mBJ as a perturbation after getting the convergence with hf
> with alpha =0.05?
>
> 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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