[CP2K-user] [CP2K:20108] Re: Getting a cp2k input file to run with B3LYP-D3 functional

[Frederick Stein]

Dear Ruvini,
In principle, you achieve this change by adjusting your &XC-section to
    &XC
     # THis sets the correct scaling factors of the different functionals
      &XC_FUNCTIONAL B3LYP 
      &END XC_FUNCTIONAL
      &HF
        &INTERACTION_POTENTIAL
           # CP2K employs by default the Coulomb potential which is not 
applicable in condensed phase
           POTENTIAL_TYPE TRUNCATED
           # set it to a value a bit less than half the distance to the 
nearest neighbor
           CUTOFF_RADIUS 4.99
         &END INTERACTION_POTENTIAL
       &END HF
      # For the D3 correction
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          REFERENCE_FUNCTIONAL B3LYP
        &END
      &END
    &END XC
In addition, you should use the B3LYP-optimized pseudopotentials instead of 
the PADE-versions (Replace GTH-PADE-q* by GTH-B3LYP-q*). Alternatively, you 
may employ the GTH-HYB-q* pseudopotentials in the POTENTIAL_UZH file.
Beware that calculations with hybrid functionals are significantly more 
expensive (computation-wise and memory-wise) than calculations on the LDA 
or GGA level of theory. For that purpose, consider the Auxiliary Density 
Matrix Method (ADMM) by activating the &AUXILIARY_DENSITY_MATRIX_METHOD 
section in the &DFT section (see manual 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html 
and the regtests for the information on the setup).

Best,
Frederick

Ruvini Attanayake schrieb am Montag, 15. April 2024 um 16:26:36 UTC+2:

> Dear all,
>
> I think this is a very sinmple question. But I get errors when I try to do 
> it. 
>
> I have the attached cp2k input file which is working with 'Pade' 
> functional. I need to make it run with  B3LYP-D3 functional. How do I 
> have to change basis set etc. 
>
> I really appriciate your help. 
>
> With best regards,
> Ruvini
>

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