[CP2K-user] [CP2K:18003] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

[Wiko Ann]

Dear Matthias: 

Many thanks for your patient replies and advice. They really help me a lot! 

Best

Wiko 
在2022年11月8日星期二 UTC+8 19:31:15<Matthias Krack> 写道：

> The box is not charged with the defaults “POISSON_SOLVER periodic” and 
> “PERIODIC xyz” due to the automatically added neutralizing background 
> charge. The periodic box cannot be charged in that case as this would add 
> an infinite interaction energy term. In any case, the box should be chosen 
> large enough like for gas phase calculations without periodicity.
>
> Charged systems like H3O+ need special care and additional correction 
> terms are required. Currently, CP2K provides only an approximative 
> correction (Makov and Payne) for such systems. 
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Wiko 
> Ann <toda... at gmail.com>
>
>
> *Date: *Tuesday, 8 November 2022 at 04:13
> *To: *cp2k <cp... at googlegroups.com>
>
> *Subject: *Re: [CP2K:17993] Re: Convergence failure and incorrect 
> solvation energy with SCCS in cp2k-2022.1
>
> And if I use the default setting in gas phase, Will the additional 
> interaction between charged periodic boxes be included in the total energy?
>
>  
>
> 在2022年11月8日星期二 UTC+8 10:44:23<Wiko Ann> 写道：
>
> Dear Matthias: 
>
>  
>
> Thanks a lot for your reply. The electrostatic energy is posted below. 
>
> 1. I did use k points and smearing in the calculation of slab. It should 
> be the problem. 
>
> 2. Did you mean if I want to obtain the solvation energy of H3O+, I can 
> use “PSOLVER MT” and “PERIODIC NONE” to calculate cluster energy in gas 
> phase, and then use the default setting when applying SCCS?
>
>  
>
> Regards
>
>  
>
> Wiko
>
>  
>
> 在2022年11月8日星期二 UTC+8 00:08:09<Matthias Krack> 写道：
>
> PS: Do not use with SCCS “PSOLVER MT” and “PERIODIC NONE” but the defaults.
>
>  
>
> M.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Krack Matthias (PSI) <matthia... at psi.ch>
> *Date: *Monday, 7 November 2022 at 16:53
> *To: *cp... at googlegroups.com <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:17989] Re: Convergence failure and incorrect 
> solvation energy with SCCS in cp2k-2022.1
>
> Hi Wiko
>
>  
>
> 1.       Slab: SCCS in CP2K is not implemented for k points and not yet 
> tested with smearing. I guess that you are using one of these features for 
> the Ag(111) slab which might cause problems.
>
> 2.       H3O+: The results are sensible to the choice of the parameters 
> RHO_MIN and RHO_MAX. Their values differ especially for neutral and ionic 
> systems. What do you get for the electrostatic part of the solvation 
> energy? 
>
>  
>
> Just as minor improvements (do not help for the issue above), I suggest to 
> use for H3O+ the default diagonalization instead of OT (i.e. &OT off) and a 
> smaller EPS_DEFAULT value (at least 1.0E-12 instead of 1.0E-10).
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Wiko 
> Ann <toda... at gmail.com>
> *Date: *Monday, 7 November 2022 at 14:56
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:17989] Re: Convergence failure and incorrect solvation 
> energy with SCCS in cp2k-2022.1
>
> 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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