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    <p>Dear Krack, dear all,<br>
    </p>
    <p>I'd like to ask another related question -- if SCCS is capable to
      model water without addition of some explicit water molecules in
      such situation?</p>
    <p>Yours,</p>
    <p>Anton<br>
    </p>
    <div class="moz-cite-prefix">08.11.2022 10:17, Krack Matthias (PSI)
      пише:<br>
    </div>
    <blockquote type="cite"
cite="mid:ZRAP278MB0827413D164197DF78B9DC76F43F9@ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM">
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        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="DE-CH">Hi Wiko<o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="DE-CH"><o:p> </o:p></span></p>
        <ol style="margin-top:0cm" type="1" start="1">
          <li class="MsoListParagraph"
            style="margin-left:0cm;mso-list:l1 level1 lfo2"><span
              style="font-size:11.0pt;mso-fareast-language:EN-US"
              lang="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
              style="font-size:11.0pt;mso-fareast-language:EN-US"
              lang="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
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="EN-US"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="EN-US">Best<o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="EN-US"><o:p> </o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="EN-US">Matthias<o:p></o:p></span></p>
        <p class="MsoNormal"><span
            style="font-size:11.0pt;mso-fareast-language:EN-US"
            lang="EN-US"><o:p> </o:p></span></p>
        <div style="border:none;border-top:solid #B5C4DF
          1.0pt;padding:3.0pt 0cm 0cm 0cm">
          <p class="MsoNormal"
style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"><b><span
                style="font-size:12.0pt;color:black">From: </span></b><span
              style="font-size:12.0pt;color:black"><a class="moz-txt-link-abbreviated" href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>
              <a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a> on behalf of Wiko Ann
              <a class="moz-txt-link-rfc2396E" href="mailto:todaymimm@gmail.com"><todaymimm@gmail.com></a><br>
              <b>Date: </b>Tuesday, 8 November 2022 at 03:44<br>
              <b>To: </b>cp2k <a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a><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>
        </div>
        <p class="MsoNormal" style="margin-left:36.0pt"><span
            style="font-size:11.0pt">Dear Matthias: <o:p></o:p></span></p>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt"><o:p> </o:p></span></p>
        </div>
        <div>
          <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>
        </div>
        <div>
          <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>
        </div>
        <div>
          <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>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt"><o:p> </o:p></span></p>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt">Regards<o:p></o:p></span></p>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt"><o:p> </o:p></span></p>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt">Wiko<o:p></o:p></span></p>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt"><o:p> </o:p></span></p>
        </div>
        <div>
          <p class="MsoNormal" style="margin-left:36.0pt"><span
              style="font-size:11.0pt"><img
                style="width:8.1041in;height:7.4166in" id="_x0000_i1025"
                src="cid:part1.OfObjrda.NGaB1YUi@gmail.com" class=""
                width="778" height="712"><o:p></o:p></span></p>
        </div>
        <div>
          <div>
            <p class="MsoNormal" style="margin-left:36.0pt"><span
                style="font-size:11.0pt;font-family:"MS
                Gothic"" lang="EN-GB">在</span><span
                style="font-size:11.0pt">2022</span><span
                style="font-size:11.0pt;font-family:"MS
                Gothic"" lang="EN-GB">年</span><span
                style="font-size:11.0pt">11</span><span
                style="font-size:11.0pt;font-family:"MS
                Gothic"" lang="EN-GB">月</span><span
                style="font-size:11.0pt">8</span><span
                style="font-size:11.0pt;font-family:"MS
                Gothic"" lang="EN-GB">日星期二</span><span
                style="font-size:11.0pt"> UTC+8 00:08:09<Matthias
                Krack> </span><span
                style="font-size:11.0pt;font-family:"MS
                Gothic"" lang="EN-GB">写道:</span><span
                style="font-size:11.0pt"><o:p></o:p></span></p>
          </div>
          <blockquote style="border:none;border-left:solid #CCCCCC
            1.0pt;padding:0cm 0cm 0cm
            6.0pt;margin-left:4.8pt;margin-right:0cm">
            <div>
              <div>
                <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"><span
                    style="font-size:11.0pt" lang="EN-US">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>
                <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"><span
                    style="font-size:11.0pt" lang="EN-US"> </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
                    style="font-size:11.0pt" lang="EN-US">M.</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
                    style="font-size:11.0pt" lang="EN-US"> </span><span
                    style="font-size:11.0pt"><o:p></o:p></span></p>
                <div style="border:none;border-top:solid #B5C4DF
                  1.0pt;padding:3.0pt 0cm 0cm 0cm">
                  <p class="MsoNormal"
                    style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt">
                    <b><span style="font-size:12.0pt;color:black">From:
                      </span></b><span
                      style="font-size:12.0pt;color:black"><span
                        class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>
                      <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>>
                      on behalf of Krack Matthias (PSI) <<span
                        class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:matthia...@psi.ch">matthia...@psi.ch</a></span>><br>
                      <b>Date: </b>Monday, 7 November 2022 at 16:53<br>
                      <b>To: </b><span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>
                      <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></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>
                </div>
                <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"><span
                    style="font-size:11.0pt" lang="DE-CH">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
                    style="font-size:11.0pt" lang="DE-CH"> </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>
              </div>
            </div>
            <div>
              <div>
                <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"><span
                    style="font-size:11.0pt" lang="EN-US"> </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
                    style="font-size:11.0pt" lang="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).</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
                    style="font-size:11.0pt" lang="EN-US"> </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
                    style="font-size:11.0pt" lang="EN-US">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
                    style="font-size:11.0pt" lang="EN-US"> </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
                    style="font-size:11.0pt" lang="EN-US">Matthias</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
                    style="font-size:11.0pt" lang="EN-US"> </span><span
                    style="font-size:11.0pt"><o:p></o:p></span></p>
                <div style="border:none;border-top:solid #B5C4DF
                  1.0pt;padding:3.0pt 0cm 0cm 0cm">
                  <p class="MsoNormal"
                    style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:108.0pt">
                    <b><span style="font-size:12.0pt;color:black">From:
                      </span></b><span
                      style="font-size:12.0pt;color:black"><span
                        class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>
                      <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>>
                      on behalf of Wiko Ann <<span
                        class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:toda...@gmail.com">toda...@gmail.com</a></span>><br>
                      <b>Date: </b>Monday, 7 November 2022 at 14:56<br>
                      <b>To: </b>cp2k <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></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>
                </div>
                <div>
                  <div>
                    <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
                        style="font-size:11.0pt;font-family:"MS
                        Gothic"" lang="EN-GB">在</span><span
                        style="font-size:11.0pt">2022</span><span
                        style="font-size:11.0pt;font-family:"MS
                        Gothic"" lang="EN-GB">年</span><span
                        style="font-size:11.0pt">11</span><span
                        style="font-size:11.0pt;font-family:"MS
                        Gothic"" lang="EN-GB">月</span><span
                        style="font-size:11.0pt">7</span><span
                        style="font-size:11.0pt;font-family:"MS
                        Gothic"" lang="EN-GB">日星期一</span><span
                        style="font-size:11.0pt"> UTC+8 21:51:15<Wiko
                        Ann> </span><span
                        style="font-size:11.0pt;font-family:"MS
                        Gothic"" lang="EN-GB">写道:</span><span
                        style="font-size:11.0pt"><o:p></o:p></span></p>
                  </div>
                  <blockquote style="border:none;border-left:solid
                    #CCCCCC 1.0pt;padding:0cm 0cm 0cm
6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
                    <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
                        style="font-size:11.0pt">Hello, everyone:<o:p></o:p></span></p>
                    <div>
                      <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>
                      <div>
                        <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 was trying to
                            apply solvation effect to the Ag(111)-H3O+
                            system, while I met several problems.  <o:p></o:p></span></p>
                      </div>
                      <div>
                        <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>
                      </div>
                      <div>
                        <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><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>
                      </div>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><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>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
                          style="font-size:11.0pt">The input file is
                          attached below.<o:p></o:p></span></p>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
                          style="font-size:11.0pt">Thanks a lot!<o:p></o:p></span></p>
                    </div>
                    <div>
                      <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>
                    </div>
                    <div>
                      <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
                          style="font-size:11.0pt">Wiko<o:p></o:p></span></p>
                    </div>
                  </blockquote>
                </div>
                <p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
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