GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[fyya...@gmail.com]

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

[hut...@chem.uzh.ch]

Hi

constructing those GTH PP will probably take about one day
of work. You can use the information available at

https://github.com/juerghutter/GTH

However, you will most likely see no real differences in your
calculations for these elements if you are using the BLYP potentials.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
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Date: 02/11/2021 01:07PM
Subject: [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

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[Krack Matthias (PSI)]

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

 

--

[Fangyong Yan]

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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/82b09f98f4764d64b8531106389c6c9e%40psi.ch.

[Fangyong Yan]

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

[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...@googlegroups.com <cp...@googlegroups.com> Im Auftrag von Fangyong Yan

Gesendet: Freitag, 12. Februar 2021 08:33

An: cp...@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...@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:matthia...@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...@googlegroups.com <mailto:cp...@googlegroups.com> Im Auftrag von mailto:fyya...@gmail.com

Gesendet: Donnerstag, 11. Februar 2021 13:08

An: cp2k <mailto:cp...@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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[Fangyong Yan]

Dear Professor Matthias, 

Thank you very much for your help! 

Fangyong

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