[CP2K-user] [CP2K:17995] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

[Anton Lytvynenko]

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> on behalf of 
> Wiko Ann <todaymimm at gmail.com>
> *Date: *Tuesday, 8 November 2022 at 03:44
> *To: *cp2k <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
>
>     -- 
>     You received this message because you are subscribed to the Google
>     Groups "cp2k" group.
>     To unsubscribe from this group and stop receiving emails from it,
>     send an email to cp2k+uns... at googlegroups.com.
>     To view this discussion on the web visit
>     https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com
>     <https://groups.google.com/d/msgid/cp2k/0420c53c-f0bb-49dc-85fa-2124328053d8n%40googlegroups.com?utm_medium=email&utm_source=footer>.
>
>     -- 
>     You received this message because you are subscribed to the Google
>     Groups "cp2k" group.
>     To unsubscribe from this group and stop receiving emails from it,
>     send an email to cp2k+uns... at googlegroups.com.
>
>     To view this discussion on the web visit
>     https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274F9BF3607A244882B3C3F43C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM
>     <https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274F9BF3607A244882B3C3F43C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer>.
>
> -- 
> You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/ea085a09-02d3-425f-ac2c-cfcf2f1564e6n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/ea085a09-02d3-425f-ac2c-cfcf2f1564e6n%40googlegroups.com?utm_medium=email&utm_source=footer>.
>
> -- 
> You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827413D164197DF78B9DC76F43F9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM 
> <https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827413D164197DF78B9DC76F43F9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/37c2571e-99f6-0535-d8e7-e8d3813118c8%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221108/5a53799c/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pic1.png
Type: image/png
Size: 314369 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221108/5a53799c/attachment-0001.png>