[CP2K-user] [CP2K:17998] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

[Krack Matthias (PSI)]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Wiko Ann <todaymimm at gmail.com>
Date: Tuesday, 8 November 2022 at 04:13
To: cp2k <cp2k 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

[https://groups.google.com/group/cp2k/attach/3523de5b1b063/pic1.png?part=0.1&view=1]
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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