[CP2K-user] [CP2K:14764] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[Fangyong Yan]

Dear Professor Matthias,

Thank you very much for your help!

Fangyong

On Fri, Feb 12, 2021 at 10:39 AM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> Hi Fangyong
>
>
>
> I have added the OLYP GTH PPs for B, C, N, F, P, S, and Cl to the GTH PP
> database:
>
>
> https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS
>
>
>
> Matthias
>
>
>
> Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von
> Fangyong Yan
>
> Gesendet: Freitag, 12. Februar 2021 08:33
>
> An: cp... at googlegroups.com
>
> Betreff: Re: [CP2K:14755] GTH pseudopotential for B, C, N, F, P, S, Cl
> elements based on OLYP
>
>
>
> Dear Professors Hutter and Matthias,
>
>
>
> Could you please share the batch files for generating GTH-OLYP-O and
> GTH-OLYP-H? I want to generate exactly the same parameters as GTH-OLYP-O
> and GTH-OLYP-H which are listed in the CP2K's data files.
>
>
>
> Thanks!
>
>
>
> Fangyong
>
>
>
> On Thu, Feb 11, 2021 at 3:39 PM Fangyong Yan <mailto:fyya... at gmail.com>
> wrote:
>
> Dear Professors Hutter and Matthias,
>
>
>
> I will try to construct GTH-OLYP for B, C, N, F, P, S, Cl elements based
> on the BLYP parameters.
>
>
>
> Because GTH-OLYP is available for O and H, I will first work on O and H.
> Once I construct the GTH-OLYP for these two elements, I will compare it to
> the CP2K values, and if it matches, I will continue to construct other
> elements. However, if it does not match, I will ask for your further help.
>
>
>
> Thanks so much!
>
>
>
> Fangyong
>
>
>
> On Thu, Feb 11, 2021 at 9:26 AM Krack Matthias (PSI) <mailto:
> matthi... at psi.ch> wrote:
>
> Hi Fangyong
>
>
>
> The difference between the BLYP and OLYP GTH PPs is most likely quite
> small. This also means that the optimisation of the OLYP GTH PPs starting
> from the BLYP parameter sets will be very quick.
>
>
>
> Matthias
>
>
>
> Von: mailto:cp... at googlegroups.com <mailto:cp... at googlegroups.com> Im
> Auftrag von mailto:fy... at gmail.com
>
> Gesendet: Donnerstag, 11. Februar 2021 13:08
>
> An: cp2k <mailto:cp... at googlegroups.com>
>
> Betreff: [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl
> elements based on OLYP
>
>
>
> Dear CP2K developer,
>
>
>
> Is it possible to add GTH pseudopotentials based on OLYP for B, C, N, F,
> P, S, Cl? I only see GTH-OLYP for O and H.
>
>
>
> Thank you!
>
>
>
> Fangyong
>
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