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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Wiko<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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?
<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Wiko Ann <todaymimm@gmail.com><br>
<b>Date: </b>Monday, 7 November 2022 at 14:56<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">在</span><span style="font-size:11.0pt">2022</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">年</span><span style="font-size:11.0pt">11</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">7</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期一</span><span style="font-size:11.0pt">
UTC+8 21:51:15<Wiko Ann> </span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道:</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello, everyone:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I was trying to apply solvation effect to the Ag(111)-H3O+ system, while I met several problems. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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?<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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? <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">The input file is attached below.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks a lot!<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Wiko<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
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