<div dir="ltr">Hello Krack and Anton, thanks for your reply.<div><br></div><div>It is a fact that I am going to use SCCS. I am not familiar with Environ QE, so it is not the moment to learn and put it into practice.<br></div><div>About SCCS implementation, Is it implemented only for full periodic periodicity or can I use it with XZ periodicity? Also, Is it implemented to use Fermi-Dirac smearing?</div><div>Andreussi and Fatterbert-Gygi flavors of SCCS are similar?</div><div><br></div><div>The reference paper is very good, it has the data that I need. But I have some doubts about the informed values in Table S1 and the variables in CP2K SCCS. </div><div>The first one is the alpha+gamma informed in the table's 4° column. Is it the same if I put this value with the ALPHA or GAMMA keyword or by separating the total value arbitrarily between both keywords?</div><div>The table S1 caption sets: delta_n = 2.0 , n_c = 7.6 and beta = -0.5 GPa. It is obvious the beta = BETA keyword, but I cannot deduce which keywords are the other two values, because the unique extra keyword is DELTA_RHO = 2.0E-5 by default. Is it implemented different the switching function in CP2K with respect to FHIaims/paper?</div><div><br></div><div>Regards - Lucas Lodeiro</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun, 25 jul 2022 a las 12:35, Anton Lytvynenko (<<a href="mailto:anton.s.lytvynenko@gmail.com">anton.s.lytvynenko@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Lucas,</p>
<p>in addition to the suggestions by Krack Matthias, you may also
want to consider parameters derived here:
<a href="https://aip.scitation.org/doi/10.1063/1.5050938" target="_blank">https://aip.scitation.org/doi/10.1063/1.5050938</a></p>
<p>Yours,</p>
<p>Anton</p>
<div>25.07.2022 16:25, Krack Matthias (PSI)
пише:<br>
</div>
<blockquote type="cite">
<div>
<p class="MsoNormal"><span lang="EN-US">Hi Lucas<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">SCRF allows only for a solute within a sphere
which is not well suited for organic molecules adsorbed on a
metal surface. SCCS could be applicable, but it might be
difficult to get it converged for such systems. SCCS is not
implemented for k points. In a first step, SCCS requires
only the (experimental) dielectric constant of the solvent
as an input. Alpha, beta and gamma are rather
(semi-)empirical parameters retrieved somehow from
experiments or other models. Alternatively, you can try the
<a href="http://www.quantum-environ.org/" target="_blank">
Environ plugin for QE</a>.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm">
<p class="MsoNormal" style="margin-left:36pt"><b><span style="font-size:12pt;color:black">From:
</span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">"cp2k@googlegroups.com"</a>
<a href="mailto:cp2k@googlegroups.com" target="_blank"><cp2k@googlegroups.com></a> on behalf of Lucas Lodeiro
<a href="mailto:elunicolomo@gmail.com" target="_blank"><elunicolomo@gmail.com></a><br>
<b>Reply to: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">"cp2k@googlegroups.com"</a>
<a href="mailto:cp2k@googlegroups.com" target="_blank"><cp2k@googlegroups.com></a><br>
<b>Date: </b>Monday, 25 July 2022 at 06:27<br>
<b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">"cp2k@googlegroups.com"</a>
<a href="mailto:cp2k@googlegroups.com" target="_blank"><cp2k@googlegroups.com></a><br>
<b>Subject: </b>[CP2K:17366] Implicit solvent simulation<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Hello all, <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">I want to
simulate an heterogeneous system of organic molecules
adsorbed on metal surfaces. Also I need to check different
solvents which are the medium of the organic molecules,
and I do not want to simulate the solvent explicitly. I
never compute a calculation with implicit solvent in CP2K
or a PBC code, just in ORCA and Gaussian with CPCM and PCM
respectively. So I need some advice to do it here in CP2K.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">I have
access to CP2K7.1 and at the moment there is no
possibility that newer versions will be included in the
cluster. I read the manual for version 7.1, and I found
two sections which deals with implicit solvent:<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">CP2K_INPUT/FORCE_EVAL/DFT/SCRF<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">CP2K_INPUT/FORCE_EVAL/DFT/SCCS<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">It seems
SCCS is better than SCRF, but I am not sure.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Also, for
SCCS it is necessary to select the variables one by one
for the solvent... which is so different with respect to
ORCA or Gaussian where they are tabulated. In CP2K, is
there a tabulated table or keyword to call a particular
solvent? or conversely, How can I extract the variables
from other programs to use here?<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Regards -
Lucas Lodeiro<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
</div>
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