BLYP functional for Pt

Aki Tan

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Jul 26, 2022, 11:37:11 PM7/26/22

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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)

Lucas Lodeiro

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Jul 28, 2022, 2:33:20 PM7/28/22

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Hello,

I am searching for the GTH-BLYP-q18 PP of Pt too. Somebody has it?

Regards

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Jürg Hutter

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Jul 29, 2022, 7:38:28 AM7/29/22

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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...@googlegroups.com <cp...@googlegroups.com> on behalf of Lucas Lodeiro <eluni...@gmail.com>
Sent: Thursday, July 28, 2022 7:32 PM
To: cp...@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....@gmail.com<mailto:sales....@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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Aki Tan

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Jul 29, 2022, 5:23:29 PM7/29/22

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Thank you very much for sharing.

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