[Wien] Band structure using HSE06

[shamik chakrabarti]

Ok, thank you Sir.

On Mon, 6 Feb 2023 at 01:01, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> Please read the UG, the section about hybrid DFT.
>
> You need a special procedure and commands for bandstructure with
> hybrid-DFT.
>
>
> Am 05.02.2023 um 18:29 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
>                            I have gotten a converged structure with HSE06
> using 1 k point. The system is simple cubic. Now I want to get the band
> structure. There is a script for using case.klist_band. I can accept it &
> follow the sequence as being given in w2web. My query is do I need to use
> -hf switch during any of the sequence?
>
> 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
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