[CP2K-user] [CP2K:18599] Na forces does not converge with plane wave cutoff

[Niamh O'Neill]

Thank you very much Matthias for your quick reply.
It doesn't seem to have made a big difference - I have again copied my
input file for your convenience if you have any other suggestions.
Best wishes,
-Niamh


On Mon, 3 Apr 2023 at 09:03, Krack Matthias <matthias.krack at psi.ch> wrote:

> Hi Niamh
>
>
>
> It is known that there can be issues with the Na GTH-PBE-q9. Could you try
> this
> <https://github.com/cp2k/cp2k-data/blob/master/potentials/GTH_rev/CP2K/PBE/Na-q9>
> revised GTH-PBE-q9 for Na with the same basis set(s)? Use a large cutoff
> (1000 Ry or better 1200 Ry) and do not apply any smoothing.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niamh
> O'Neill <niamh97oneill at gmail.com>
> *Date: *Monday, 3 April 2023 at 08:51
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18598] Na forces does not converge with plane wave cutoff
>
> Dear cp2k developers,
>
> I am trying to converge the forces for a Na - Cl ion pair in water with
> respect to the plane-wave cutoff.
>
> I am using the TZV2P-q9 basis set with the GTH-PBE-q9 pseudopotential for
> Na.
> There looks to be an issue with the Na forces, which fluctuate over 0.2
> eV/A and do not appear to converge compared to Cl.
>
> Are there any other settings that you suggest I should look at to try and
> resolve this problem?
>
> I have attached the input files and the convergence plots.
>
> Many thanks in advance for your help.
>
> Best wishes,
>
> Niamh
>
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