[CP2K-user] SCF run not converged-wB97X-V

[farzaneh sarrami]

Thanks Frederick for your contribution.
Actually I did some changes based on your comment and now is running but 
very slowly. I am wondering if this might be the reason?

I attached the modified input file. would you please have a look and give 
me your comment?

Cheers
Farzaneh




On Thursday, August 8, 2019 at 1:20:47 PM UTC+2, Frederick Stein wrote:
>
> Dear Farzaneh,
>
> You have to set up a Hartree-Fock section and use a different vdW 
> potential. You need basically the same setup like with its metaGGA version 
> wB97XM-V (
> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ
> ).
>
>
> Regards
> Frederick
>
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