[CP2K-user] [CP2K:18601] Na forces does not converge with plane wave cutoff

[Niamh O'Neill]

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>
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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