[CP2K-user] [CP2K:14755] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[Krack Matthias (PSI)]

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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