[CP2K-user] [CP2K:18012] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1

[Wiko Ann]

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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