[CP2K-user] [CP2K:18027] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1
Wiko Ann
todaymimm at gmail.com
Tue Nov 15 02:21:07 UTC 2022
Dear Matthias
Really thanks for your comments!
Wiko
在2022年11月14日星期一 UTC+8 23:04:01<Matthias Krack> 写道：
> Hi Wiko
>
>
>
> No clue, never tried combining these features.
>
>
>
> Matthias
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Wiko
> Ann <toda... at gmail.com>
> *Date: *Saturday, 12 November 2022 at 04:20
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18015] Re: Convergence failure and incorrect
> solvation energy with SCCS in cp2k-2022.1
>
> Dear Matthias
>
>
>
> Can Constrained DFT work well with SCCS in cp2k?
>
> Wiko
>
> 在2022年11月11日星期五 UTC+8 12:45:24<Wiko Ann> 写道：
>
> Dear Matthias
>
>
>
> Thank you for your comment!
>
> 1. I've tried to set "POISSON_SOLVER MT" and "PERIODIC none", but the
> calculated solvation energy is different from the experimental value. For
> example, The solvation energy of H3O+ is -108kcal/mol in experiment. With
> "POISSON_SOLVER MT" and "PERIODIC none", it's -138.4 kcal/mol. But if I set
> "POISSON_SOLVER PERIODIC" and "PERIODIC XYZ", The value is -107.5kcal/mol.
> Another settings are all the same. The parameters RHO_MIN and RHO_MAX are
> set to 0.0002 and 0.0035 respectively, which are suitable for cations
> according to the article [Self-consistent continuum solvation (SCCS): The
> case of charged systems. J. Chem. Phys. 139, 214110 (2013) ].
>
> The main discrepancy is from the energy in gas phase (the energies are
> posted below). But I still don't understand why there's such a big
> difference.
>
>
>
> PERIODIC
> Total energy(without SCCS):
> -17.54128600763402
> Total energy(with SCCS):
> -17.71255174117677
> MT
> Total energy(without SCCS):
> -17.49054517094935
>
> Total energy(with SCCS):
> -17.71112388917346
>
>
>
>
>
> 2. And another question arose. When I used SCCS to study a 6-atom Ag
> cluster with H3O+ along side, there were different distance between H3O+
> and Ag cluster, also between O and H. I found the solvation energy of the
> system is positive. And the energies between adjacent structures changed
> rapidly (below). I suppose there are something settings still not
> appropriate, maybe RHO_MIN and RHO_MAX. I'd love to know how to decide
> RHO_MIN and RHO_MAX in such a system? The input file is attached below.
>
>
>
> -239.471083048784806
> -238.953979533671856
> -238.946448820809621
> -239.402925734069186
> -239.260639793435388
> -239.180932339281611
> -239.014590347465059
> -239.163178351021770
> -239.194699170551246
> -239.162140349715088
>
>
>
>
>
> 在2022年11月10日星期四 UTC+8 23:15:18<Matthias Krack> 写道：
>
> Hi Wiko
>
>
>
> After running checks using SCCS with POISSON_SOLVER MT and “PERIODIC none”
> for charged and uncharged molecules (solutes), I have correct my previous
> comment. CP2K/SCCS with MT seems to work fine which makes it the suggested
> setup especially for charged systems with SCCS. Note, that you need
> relatively high cutoff values (>800 Ry) and large cells for numerically
> accurate forces.
>
>
>
> Sorry for confusing
>
>
>
> Matthias
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> Krack Matthias (PSI) <matthia... at psi.ch>
> *Date: *Tuesday, 8 November 2022 at 10:17
> *To: *cp... at googlegroups.com <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:17994] Re: Convergence failure and incorrect
> solvation energy with SCCS in cp2k-2022.1
>
> 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: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Wiko
> Ann <toda... at gmail.com>
> *Date: *Tuesday, 8 November 2022 at 03:44
> *To: *cp2k <cp... 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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