[Wien] Band structure using HSE06

[Peter Blaha]

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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
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
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230205/b1bd0938/attachment.htm>