[CP2K-user] [CP2K:20112] Re: Getting a cp2k input file to run with B3LYP-D3 functional

[Ruvini Attanayake]

Dear Frederick,

Thank you very much for your reply.
I adjusted the XC section as you said and then got some errors solved. Now
I am getting an error in the output file as,

 "The specified OLD file <GTH-HYB-q> cannot be opened. It exist."

Attached herewith is the output file generated. Could you please help on
get this fixed?

Your help is much appreciated.

Thanking you and best regards,
Ruvini

On Mon, Apr 15, 2024 at 11:42 AM Frederick Stein <f.stein at hzdr.de> wrote:

> 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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-- 
A. M. R. N. Attanayake
*B. Tech. -Mechanical Engineering (MNNIT), PG dip. in Nanoscience and
Nanotechnology (UOP)*
*AM-IESL*

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