[CP2K-user] [CP2K:18005] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

[Anton Lytvynenko]

Dear Matthias,

thank your very much for the explanation.

Yours,

Anton

09.11.2022 9:46, Krack Matthias (PSI) пише:
>
> Hi Anton
>
> You are free to add explicit water molecules when using SCCS, but 
> that’s not required, though it might be better to have some explicit 
> water.
>
> Best
>
> Matthias
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 
> Anton Lytvynenko <anton.s.lytvynenko at gmail.com>
> *Date: *Tuesday, 8 November 2022 at 10:28
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:17995] Re: Convergence failure and incorrect 
> solvation energy with SCCS in cp2k-2022.1
>
> Dear Krack, dear all,
>
> I'd like to ask another related question -- if SCCS is capable to 
> model water without addition of some explicit water molecules in such 
> situation?
>
> Yours,
>
> Anton
>
> 08.11.2022 10:17, Krack Matthias (PSI) пише:
>
>     Hi Wiko
>
>     1.That’s indeed a problem.
>
>     2.That’s correct, SCCS is meant to work with POISSON_SOLVER
>     periodic and PERIODIC xyz.
>
>     Best
>
>     Matthias
>
>     *From: *cp2k at googlegroups.com <cp2k at googlegroups.com>
>     <mailto:cp2k at googlegroups.com> on behalf of Wiko Ann
>     <todaymimm at gmail.com> <mailto:todaymimm at gmail.com>
>     *Date: *Tuesday, 8 November 2022 at 03:44
>     *To: *cp2k <cp2k at googlegroups.com> <mailto:cp2k at googlegroups.com>
>     *Subject: *Re: [CP2K:17992] Re: Convergence failure and incorrect
>     solvation energy with SCCS in cp2k-2022.1
>
>     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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