[CP2K-user] [CP2K:17413] BLYP functional for Pt

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lucas Lodeiro <elunicolomo at gmail.com>
Sent: Thursday, July 28, 2022 7:32 PM
To: cp2k 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.153015 at gmail.com<mailto:sales.153015 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)






--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d4ae8b26-cf22-4040-9106-23bd48abfb87n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/d4ae8b26-cf22-4040-9106-23bd48abfb87n%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PKz_n_9mLY0hJMej1hg5C%2B70qkoOm1FqpZfR58t2qJMYw%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAOFT4PKz_n_9mLY0hJMej1hg5C%2B70qkoOm1FqpZfR58t2qJMYw%40mail.gmail.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075914D8A2D9EA467D7A9BEC9F999%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.