[CP2K-user] [CP2K:19505] SCCS is not yet implemented with GAPW?

[Fangyong Yan]

Dear Matthias,

Thank you for help!

Hopefully cp2k can install SCCS for GAPW, because certain calculations need
all-electron GAPW, such as NMR. So if we want to consider the solvation
effect for NMR chemical shift calculation, SCCS is better than adding
explicit solvent molecules such as CDCl3 or DMSO-d6 (both common solvents
for solution NMR).

Thanks!

Fangyong






On Wed, Nov 15, 2023 at 6:56 PM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Correct.
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Fangyong Yan <fangyongyan2023 at gmail.com>
> *Date: *Wednesday, 15 November 2023 at 02:37
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19501] SCCS is not yet implemented with GAPW?
>
> Dear Matthias,
>
>
>
> According to your answer, SCCS has not been yet implemented for GAPW.
>
>
>
> And when I set the print level to "low", SCCS did proceed with GAPW.
> However, the electron density used for the SCCS calculation is not the
> correct electron density, but the electron density from the soft part which
> is calculated from the planewave.
>
>
>
> Am I correct?
>
>
>
> Thanks!
>
>
>
> Fangyong
>
>
>
> On Wed, Nov 15, 2023 at 3:01 AM Krack Matthias <matthias.krack at psi.ch>
> wrote:
>
> Dear Fangyong
>
>
>
> Thanks for reporting that issue. I prepared the pull request 3113
> <https://github.com/cp2k/cp2k/pull/3113> to fix it.
>
>
>
> Note, that an input prepared for GPW will give the same energy and density
> with GAPW if the GAPW parameters like EPS_FIT are chosen so that the GAPW
> soft basis set coincides with the full basis set as used with GPW. Even an
> exclusion of the larger exponents with GAPW results often only in small
> differences compared to GPW.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Fangyong Yan <fangyongyan2023 at gmail.com>
> *Date: *Tuesday, 14 November 2023 at 17:23
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:19500] SCCS is not yet implemented with GAPW?
>
> Dear cp2k developers,
>
>
>
> I am trying to use Andreussi's method with the all-electron GAPW method.
> According to the manual, SCCS is not yet implemented with GAPW.
>
>
>
> So it is not surprising that the calculation fails with an error message
>
> "SCCS is not yet implemented with GAPW"
>
>
>
> However, when I change the print_level in the &Global section, from
>
> PRINT_LEVEL Medium to PRINT_LEVEL low,
>
> The error message does not appear and the calculation proceeded, and give
> a SCCS polarization energy. [Because GPW does work for SCCS, I used GPW +
> pseudopotential, and with the same solvent, and obtain a similar
> polarization energy].
>
>
>
> So my questions are:
>
> 1) if SCCS is not implemented with GAPW, then even we set print_level to
> low, it should give an error message;
>
>
>
> 2) if SCCS is not implemented with GAPW,
>
> why is not yet implemented?
>
> and
>
> what is the SCCS polarization energy (when I set the print_level = low)?
>
>
>
> Thanks for your code!
>
>
>
> Best regards,
>
>
>
> Fangyong
>
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