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

[Marcella Iannuzzi]

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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