[CP2K-user] [CP2K:20389] Different ways to run PBE50?

[Mikhayla Clothier]

Hello,

I would like to use the PBE50 functional. I followed the tutorial provided 
on the website 
(https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid) where the 
PBE50 functional is created by manually tuning the PBE and HF contributions,

    &XC
        &XC_FUNCTIONAL
            &PBE
                SCALE_X 0.50
                SCALE_C 1.0
            &END PBE
        &END XC_FUNCTIONAL
        &HF
            FRACTION 0.50
        &END HF
    &END XC

However, within the manual, there seems to be a separate way to call the 
PBE50 functional from the LibXC library by simply saying 

    &XC
        &XC_FUNCTIONAL
            &HYB_GGA_XC_PBE50
            &END HYB_GGA_XC_PBE50
        &END XC_FUNCTIONAL
    &END XC

without the need to manually specify the HF contribution. I ran both 
approaches with a single water molecule to compare, and I got different 
energies. Also, just using the HYB_GGA_XC_PBE50 approach did not result in 
the "Hartree Fock exchange energy" being printed in the output.

Which method is the correct approach? If its the first, how does the 
HYB_GGA_XC_PBE50 functional work?  I am using the 2022.1 version of CP2K 
with the 4.1.4 version of OpenMPI.

I've attached the output files to this post. The one for manually setting 
PBE50 is named 
"water_manual.out" and the one where I just set the functional as 
HYB_GGA_XC_PBE50 is called "water_hyb.out." If I need to upload my input 
files as well, please let me know!

Thank you!

Mikhayla Clothier

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