[CP2K-user] [CP2K:17420] BLYP functional for Pt

[Aki Tan]

Thank you very much for sharing.

On Friday, July 29, 2022 at 7:38:28 AM UTC-4 jgh wrote:

> Here is a newly optimized BLYP-q18 pseuopotential for Pt.
>
> Pt GTH-BLYP-q18
>
> 3 6 9 0
> 0.50092303247343 2 8.85944706837573 -0.29492818895442
> 3
> 0.29746614243901 3 -6.06646604759664 24.21290662276708 -13.78968964849677
> -53.68794283456677 35.60480568730328
> -28.26006247836641
> 0.36328263304982 3 -6.66068289873994 7.17064822402719 0.76691538110622
> -7.20686245025702 -1.81483054442048
> 1.29016477707690
> 0.34080924952898 2 -8.58536798970345 9.41012687642877
> -10.68084162575587
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Lucas 
> Lodeiro <eluni... at gmail.com>
> Sent: Thursday, July 28, 2022 7:32 PM
> To: cp... at googlegroups.com
> Subject: Re: [CP2K:17406] BLYP functional for Pt
>
> Hello,
> I am searching for the GTH-BLYP-q18 PP of Pt too. Somebody has it?
> Regards
>
> El mié, 27 jul 2022 a las 0:37, Aki Tan (<sales.... at gmail.com<mailto:
> sales.... at gmail.com>>) escribió:
> Hello,
> I am trying to run a DFT calculation with Pt using PBE and BLYP.
>
> For PBE, I used the following lines, and it works.
> &KIND Pt
> ELEMENT Pt
> BASIS_SET DZVP-MOLOPT-SR-GTH-q18
> POTENTIAL GTH-PBE-q18
> &END KIND
>
> For BLYP, I cannot find GTH-BLYP in "GTH_POTENTIALS" file.
> &KIND Pt
> ELEMENT Pt
> BASIS_SET DZVP-MOLOPT-SR-GTH-q18
> POTENTIAL ???
> &END KIND
>
> The following paper used BLYP for CO/Pt system, so I believe CP2k provides 
> BLYP for Pt, but I was not able to find it. If anyone has any ideas, it 
> would be much appreciated.
> (First-Principles Simulations of an Aqueous CO/Pt(111) Interface, J. Phys. 
> Chem. C 2018, 122, 24068−24076)
>
>
>
>
>
>
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