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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:l1 level1 lfo2"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">That’s indeed a problem.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l1 level1 lfo2"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">That’s correct, SCCS is meant to work with POISSON_SOLVER periodic and PERIODIC xyz.<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">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>Tuesday, 8 November 2022 at 03:44<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>Re: [CP2K:17992] 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 style="font-size:11.0pt">Dear Matthias: <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 for your reply. The electrostatic energy is posted 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">1. I did use k points and smearing in the calculation of slab. It should be the problem. <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. 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?<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">Regards<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"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><img width="778" height="712" style="width:8.1041in;height:7.4166in" id="_x0000_i1025" src="cid:6233b99d-9822-4aa2-b6ab-d0199eb9d28d"><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">8</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期二</span><span style="font-size:11.0pt">
UTC+8 00:08:09<Matthias Krack> </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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US" style="font-size:11.0pt">PS: Do not use with SCCS “PSOLVER MT” and “PERIODIC NONE” but the defaults.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US" style="font-size:11.0pt">M.</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><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"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Krack Matthias (PSI) <<span class="MsoHyperlink">matthia...@psi.ch</span>><br>
<b>Date: </b>Monday, 7 November 2022 at 16:53<br>
<b>To: </b><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>Re: [CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt">Hi Wiko</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
<span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p style="margin-left:108.0pt">1.<span style="font-size:7.0pt;font-family:"Times New Roman",serif">
</span><span lang="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.</span><o:p></o:p></p>
<p style="margin-left:108.0pt">2.<span style="font-size:7.0pt;font-family:"Times New Roman",serif">
</span><span lang="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?
</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
<span lang="EN-US" style="font-size:11.0pt">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).</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Best</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><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"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Wiko Ann <<span class="MsoHyperlink">toda...@gmail.com</span>><br>
<b>Date: </b>Monday, 7 November 2022 at 14:56<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>[CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
<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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<span style="font-size:11.0pt">Hello, everyone:<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<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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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
<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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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">The input file is attached below.<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">Thanks a lot!<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">Wiko<o:p></o:p></span></p>
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