[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
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