[CP2K-user] [CP2K:14378] Poisson solver

[Lucas Lodeiro]

Hi, see this:
https://groups.google.com/g/cp2k/c/J3WxEhnuNOY/m/lJ1GMSYyAQAJ

And the manual explains all your questions about the default settings.
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html

Regards

El sáb, 12 dic 2020 a las 22:09, Monu Joy (<monuj... at gmail.com>)
escribió:

> Hi there
>
> What is the default Poisson solver in cp2k for a GEO_OPT calculation...?
> I have performed a GEO_OPT using PADE approach without specifying Poisson
> solver and it's converged, but I would like to reoptimize the same system
> with PBE but I was wondering which Poisson solver would be better for my
> system...? The molecule is an Mn12-acetate cluster (please see the
> attached). I have looked into the manual but I wasn't able to find out many
> details...
>
> I am in trying with WAVELET but I am getting a warning:
>
>  *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
>  *** edges of the unit cell: wrong results in WAVELET solver
>
> -Monu
>
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