[CP2K-user] [CP2K:18598] Na forces does not converge with plane wave cutoff

Niamh O'Neill niamh97oneill at gmail.com
Sat Apr 1 15:45:04 UTC 2023


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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