[CP2K-user] [CP2K:18023] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1
Krack Matthias (PSI)
matthias.krack at psi.ch
Mon Nov 14 14:46:21 UTC 2022
Hi
I get the following results with the current CP2K trunk version (epsilon(H2O) = 78.36, cutoff = 1200 Ry)
System Method alpha [mN/m] gamma [mN/m] beta [GPa] rho(min) rho(max) G(Sol) [kcal/mol]
H2O 0d MT 50.0 0.0 -0.350 0.0001 0.0050 -7.16
H2O 3d FFT 50.0 0.0 -0.350 0.0001 0.0050 -7.12
H3O+ 0d MT 5.0 0.0 0.125 0.0002 0.0035 -108.48
OH- 0d MT 0.0 0.0 0.450 0.0024 0.0155 -112.14
using the SCCS parameters from the literature fitted for a plane wave code (Quantum ESPRESSO).
In my opinion, given all the differences between the two code packages CP2K and QE (basis set etc.), these results compare quite well with the experimental values for the free solvation energies
G(Sol, H2O) = -6.3 kcal/mol
G(sol, H3O+) = -108.7 kcal/mol
G(Sol, OH-) = -106.3 kcal/mol
The agreement can be improved, especially for anions, most likely by tuning the SCCS parameters specifically for CP2K.
HTH
Matthias
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Wiko Ann <todaymimm at gmail.com>
Date: Friday, 11 November 2022 at 05:45
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:18012] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1
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
[https://groups.google.com/group/cp2k/attach/3c0b01f14edb1/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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