[CP2K-user] [CP2K:17988] Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

Wiko Ann todaymimm at gmail.com
Mon Nov 7 13:51:15 UTC 2022

Hello, everyone:

I was trying to apply solvation effect to the Ag(111)-H3O+ system, while I 
met several problems.  

1. The first problem is the convergence of Ag(111) surface. I built a 4*4*3 
Ag(111) slab. The system could hardly converge when implicit solvation 
model was used. While in gas phase, it converged successfully.  Are there 
some tricks to make it converge?

2. Another problem is more confusing. The solvation energy of H3O+ differs 
a lot from the experimental value as well as the values calculated by other 
solvation models such as VASPsol. I've tried to change the parameters in 
SCCS sections according to the article  [Self-consistent continuum 
solvation (SCCS): The case of charged systems. J. Chem. Phys. 139, 214110 
(2013) ], and try to change the Poisson solver, but I still couldn't obtain 
a reasonable result. Why is there such a huge difference? Did I misuse SCCS 

I'm new to CP2K, and I didn't know whether I set somethings wrong in the 
input file or I missed some subtle but important details. I'll appreciate 
it if someone can give me some advice on these problems, since solvation is 
vital in predicting the energy of H3O+ and the interaction of metal surface 
and adsorbates. 

The input file is attached below.

Thanks a lot!


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