[CP2K-user] [CP2K:17393] Implicit solvent simulation

[Lucas Lodeiro]

Hello Krack and Anton, thanks for your reply.

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.
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?
Andreussi and Fatterbert-Gygi flavors of SCCS are similar?

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.
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?
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?

Regards - Lucas Lodeiro

El lun, 25 jul 2022 a las 12:35, Anton Lytvynenko (<
anton.s.lytvynenko at gmail.com>) escribió:

> Dear Lucas,
>
> in addition to the suggestions by Krack Matthias, you may also want to
> consider parameters derived here:
> https://aip.scitation.org/doi/10.1063/1.5050938
>
> Yours,
>
> Anton
> 25.07.2022 16:25, Krack Matthias (PSI) пише:
>
> Hi Lucas
>
>
>
> 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 Environ
> plugin for QE <http://www.quantum-environ.org/>.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> <cp2k at googlegroups.com> <cp2k at googlegroups.com> on behalf of Lucas
> Lodeiro <elunicolomo at gmail.com> <elunicolomo at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> <cp2k at googlegroups.com> <cp2k at googlegroups.com>
> *Date: *Monday, 25 July 2022 at 06:27
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> <cp2k at googlegroups.com> <cp2k at googlegroups.com>
> *Subject: *[CP2K:17366] Implicit solvent simulation
>
>
>
> Hello all,
>
>
>
> 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.
>
>
>
> 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:
>
> CP2K_INPUT/FORCE_EVAL/DFT/SCRF
>
> CP2K_INPUT/FORCE_EVAL/DFT/SCCS
>
>
>
> It seems SCCS is better than SCRF, but I am not sure.
>
> 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?
>
>
>
> Regards - Lucas Lodeiro
>
>
>
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAOFT4PLqi8ysiKHDTiy2zE2iw7ZoaKHD5xWZiPRRq78%2BAuU2dQ%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAOFT4PLqi8ysiKHDTiy2zE2iw7ZoaKHD5xWZiPRRq78%2BAuU2dQ%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/FBC0EA11-01CD-4CF5-AE60-B9A346191158%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/FBC0EA11-01CD-4CF5-AE60-B9A346191158%40psi.ch?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/448439ab-0229-31a1-89b2-009966770c58%40gmail.com
> <https://groups.google.com/d/msgid/cp2k/448439ab-0229-31a1-89b2-009966770c58%40gmail.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PLLOrvMRPfZ-Ge5cRnxjUt%3Dk2%3DBazZqMe7o4Ni_rohCSA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220727/d3a4769a/attachment-0001.htm>