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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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<div class="WordSection1">
<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>
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style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
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