[Wien] Confusion about DOS

[shamik chakrabarti]

Yes, the gap 2.875 eV is the value found from SCF. I have tried with
broadening 0.001 & also with 0.000...however, it shows no improvement. Is
it due to numerical noise & can be neglected?

On Sat, 27 Nov 2021 at 18:30, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if the
> Fermi energy
> is not placed correctly on the DOS, because the gap between the valence and
> conduction band seems to be close to 2.875 eV.
> Could it be due to the broadening in case.int? Try to execute tetra with
> a reduced (or no) broadening.
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
> chakrabarti <shamik15041981 at gmail.com>
> Sent: Saturday, November 27, 2021 7:54 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Confusion about DOS
>
> Dear Wien2k users,
>
>                    I have plotted DOS for material with converged SCF
> using HSE06. I got a bandgap of 2,875 eV. However, in the plotted DOS it
> can be seen that a small amount of DOS from the valence band is crossing
> the Fermi energy. I have attached the plot to this mail.
>
> Is this crossing can be neglected or I should have to change some other
> parameters like broadening etc.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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