[CP2K-user] [CP2K:17392] BLYP functional for Pt

Aki Tan sales.153015 at gmail.com
Wed Jul 27 03:37:11 UTC 2022

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
     &END KIND

For BLYP, I cannot find GTH-BLYP in "GTH_POTENTIALS" file.
    &KIND Pt
      ELEMENT   Pt
      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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