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<p>Dear Matthias,</p>
<p>thank your very much for the explanation.</p>
<p>Yours,</p>
<p>Anton<br>
</p>
<div class="moz-cite-prefix">09.11.2022 9:46, Krack Matthias (PSI)
пише:<br>
</div>
<blockquote type="cite"
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<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="DE-CH">Hi Anton<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>
<p class="MsoNormal"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US">You are free to add explicit water molecules
when using SCCS, but that’s not required, though it might be
better to have some explicit water.<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">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 Anton
Lytvynenko <a class="moz-txt-link-rfc2396E" href="mailto:anton.s.lytvynenko@gmail.com"><anton.s.lytvynenko@gmail.com></a><br>
<b>Date: </b>Tuesday, 8 November 2022 at 10:28<br>
<b>To: </b><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><br>
<b>Subject: </b>Re: [CP2K:17995] Re: Convergence failure
and incorrect solvation energy with SCCS in cp2k-2022.1<o:p></o:p></span></p>
</div>
<p style="margin-left:36.0pt">Dear Krack, dear all,<o:p></o:p></p>
<p style="margin-left:36.0pt">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?<o:p></o:p></p>
<p style="margin-left:36.0pt">Yours,<o:p></o:p></p>
<p style="margin-left:36.0pt">Anton<o:p></o:p></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt">08.11.2022 10:17, Krack Matthias
(PSI) пише:<o:p></o:p></span></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="DE-CH">Hi Wiko</span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="DE-CH"> </span><o:p></o:p></p>
<p class="MsoListParagraph"
style="margin-left:72.0pt;text-indent:-18.0pt;mso-list:l1
level1 lfo3">
<!--[if !supportLists]--><span style="mso-list:Ignore">1.<span
style="font:7.0pt "Times New Roman"">
</span></span><!--[endif]--><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US">That’s indeed a problem.</span><o:p></o:p></p>
<p class="MsoListParagraph"
style="margin-left:72.0pt;text-indent:-18.0pt;mso-list:l1
level1 lfo3">
<!--[if !supportLists]--><span style="mso-list:Ignore">2.<span
style="font:7.0pt "Times New Roman"">
</span></span><!--[endif]--><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.</span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US">Best</span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US">Matthias</span><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span
style="font-size:11.0pt;mso-fareast-language:EN-US"
lang="EN-US"> </span><o:p></o:p></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:72.0pt"><b><span
style="font-size:12.0pt;color:black">From: </span></b><span
style="font-size:12.0pt;color:black"><a
href="mailto:cp2k@googlegroups.com"
moz-do-not-send="true" class="moz-txt-link-freetext">cp2k@googlegroups.com</a>
<a href="mailto:cp2k@googlegroups.com"
moz-do-not-send="true"><cp2k@googlegroups.com></a>
on behalf of Wiko Ann
<a href="mailto:todaymimm@gmail.com"
moz-do-not-send="true"><todaymimm@gmail.com></a><br>
<b>Date: </b>Tuesday, 8 November 2022 at 03:44<br>
<b>To: </b>cp2k <a href="mailto:cp2k@googlegroups.com"
moz-do-not-send="true"><cp2k@googlegroups.com></a><br>
<b>Subject: </b>Re: [CP2K:17992] Re: Convergence
failure and incorrect solvation energy with SCCS in
cp2k-2022.1</span><o:p></o:p></p>
</div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt">Dear Matthias: </span><o:p></o:p></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt">Thanks a lot for your reply.
The electrostatic energy is posted below. </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt">1. I did use k points and
smearing in the calculation of slab. It should be the
problem. </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><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?</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt">Regards</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt">Wiko</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><span
style="font-size:11.0pt"><img
style="width:8.1041in;height:7.4166in"
id="_x0000_i1025"
src="cid:part1.BJjKU0so.9jsj8VZv@gmail.com" class=""
width="778" height="712" border="0"></span><o:p></o:p></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt"><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><o:p></o:p></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">
<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">PS: Do not
use with SCCS “PSOLVER MT” and “PERIODIC NONE” but
the defaults.</span><o:p></o:p></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><o:p></o:p></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">M.</span><o:p></o:p></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><o:p></o:p></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 class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black"> <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black">> on
behalf of Krack Matthias (PSI) <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:matthia...@psi.ch"
moz-do-not-send="true"
class="moz-txt-link-freetext">matthia...@psi.ch</a></span></span><span
style="font-size:12.0pt;color:black">><br>
<b>Date: </b>Monday, 7 November 2022 at 16:53<br>
<b>To: </b></span><span class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black"> <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black">><br>
<b>Subject: </b>Re: [CP2K:17989] Re:
Convergence failure and incorrect solvation
energy with SCCS in cp2k-2022.1</span><o:p></o:p></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" lang="DE-CH">Hi Wiko</span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="DE-CH"> </span><o:p></o:p></p>
<p style="margin-left:144.0pt">1.<span
style="font-size:7.0pt;font-family:"Times New
Roman ,serif",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:144.0pt">2.<span
style="font-size:7.0pt;font-family:"Times New
Roman ,serif",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:108.0pt"><span
style="font-size:11.0pt" lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><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><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="EN-US">Best</span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="EN-US">Matthias</span><o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"><span
style="font-size:11.0pt" lang="EN-US"> </span><o:p></o:p></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:144.0pt">
<b><span style="font-size:12.0pt;color:black">From:
</span></b><span class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black"> <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black">> on
behalf of Wiko Ann <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:toda...@gmail.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">toda...@gmail.com</a></span></span><span
style="font-size:12.0pt;color:black">><br>
<b>Date: </b>Monday, 7 November 2022 at 14:56<br>
<b>To: </b>cp2k <</span><span
class="MsoHyperlink"><span
style="font-size:12.0pt"><a
href="mailto:cp...@googlegroups.com"
moz-do-not-send="true"
class="moz-txt-link-freetext">cp...@googlegroups.com</a></span></span><span
style="font-size:12.0pt;color:black">><br>
<b>Subject: </b>[CP2K:17989] Re: Convergence
failure and incorrect solvation energy with SCCS
in cp2k-2022.1</span><o:p></o:p></p>
</div>
<div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><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><o:p></o:p></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:144.0pt"><span
style="font-size:11.0pt">Hello, everyone:</span><o:p></o:p></p>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt">I was trying to
apply solvation effect to the Ag(111)-H3O+
system, while I met several problems. </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><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?</span><o:p></o:p></p>
</div>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><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? </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><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. </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt">The input file is
attached below.</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt"> </span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt">Thanks a lot!</span><o:p></o:p></p>
</div>
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<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
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<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:144.0pt"><span
style="font-size:11.0pt">Wiko</span><o:p></o:p></p>
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