[Wien] Clean_lapw before increasing number of k points in HSE06 calculation
fabien.tran at vasp.at
fabien.tran at vasp.at
Tue Aug 8 22:07:34 CEST 2023
clean_lapw should not be executed if the option -newklist is used for
the second calculation. Otherwise, yes.
In any case, save_lapw should be executed.
-newklist is recommended to reduce the number of iterations.
On 08.08.2023 18:22, shamik chakrabarti wrote:
> Dear Wien2k users,
>
> I have run a HSE06 calculation with 8 k points.
> Now I want to run the same calculation by using 12 k points . Should I
> need to run clean_lapw before increasing the number of k points?
>
> Looking forward to hearing from you.
>
> 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
More information about the Wien
mailing list