[CP2K-user] [CP2K:14747] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP

[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

On Thu, Feb 11, 2021 at 3:39 PM Fangyong Yan <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) <
> 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:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *
>> fy... at gmail.com
>> *Gesendet:* Donnerstag, 11. Februar 2021 13:08
>> *An:* cp2k <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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