[CP2K-user] [CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

Wiko Ann todaymimm at gmail.com
Mon Nov 7 13:56:03 UTC 2022

在2022年11月7日星期一 UTC+8 21:51:15<Wiko Ann> 写道:

> 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 
> section? 
> 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!
> Wiko

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