Thank you very much for sharing. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 29, 2022 at 7:38:28 AM UTC-4 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Lucas Lodeiro <<a href data-email-masked rel="nofollow">eluni...@gmail.com</a>> Sent: Thursday, July 28, 2022 7:32 PM To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> 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 (<<a href data-email-masked rel="nofollow">sales....@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">sales....@gmail.com</a>>>) 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) -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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