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

[farzaneh sarrami]

Each step will take about 10min.
I will try with MINIMIZER CG and let you know.

Thanks for your advices.

Farzaneh

On Thursday, August 8, 2019 at 4:14:01 PM UTC+2, Frederick Stein wrote:
>
> The input file looks correct to me. When you still have convergence 
> issues, you might try the conjugate gradient minimizer (MINIMIZER CG). How 
> many MPI ranks do you use? How much time does one step need?
>
> Concerning the costs you can try to use a higher EPS_SCHWARZ (if it really 
> is Hartree-Fock and the results do not get worse) or a different 
> preconditioner like FULL_KINETIC or FULL_SINGLE.
>
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