[CP2K-user] [CP2K:18612] Na forces does not converge with plane wave cutoff

[Krack Matthias]

Hi Niamh

With GPW, your system will need a cutoff of several thousand Rydberg for achieving force convergence.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niamh O'Neill <niamh97oneill at gmail.com>
Date: Tuesday, 4 April 2023 at 09:16
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:18601] Na forces does not converge with plane wave cutoff
Thank you very much for this suggestion Marcella - I have now tried this and I get very stable forces now on Na for DFT.
I am particularly interested in running this system with RPA and MP2 and this does not seem to work with GAPW.
Is there any solution at the GPW level to get stable forces?
Many thanks and best wishes,
-Niamh

On Mon, 3 Apr 2023 at 12:36, Marcella Iannuzzi <marci.akira at gmail.com<mailto:marci.akira at gmail.com>> wrote:
Dear Niamh,

The Na basis set contains some rather large exponents. My suggestion is to try
DFT / QS / METHOD<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD>    GAPW

Regards
Marcella




On Monday, April 3, 2023 at 11:53:09 AM UTC+2 Niamh O'Neill wrote:
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 <matthia... 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Niamh O'Neill <niamh9... at gmail.com>
Date: Monday, 3 April 2023 at 08:51
To: cp2k <cp... 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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