[CP2K-user] [CP2K:19904] Re: LIBXC section error on latest versions

[Marcella Iannuzzi]

Dear Ismail
Please have a look at the manual entries
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html

For example

      &XC_FUNCTIONAL

        &GGA_XC_PBE1W

        &END GGA_XC_PBE1W

      &END XC_FUNCTIONAL


Regards
Marcella

On Wednesday, February 14, 2024 at 5:14:49 PM UTC+1 ismaile... at gmail.com 
wrote:

> Dear all,
>
> From what I understand that, in previous versions of CP2K, it is possible 
> to add a functional from LIBXC via;
> &XC
>  &XC_FUNCTIONAL  
> &LIBXC
> FUNCTIONAL ....
> &END LIBXC
>  &END XC_FUNCTIONAL
> &XC
>
> When I try to same method in CP2K 2023.1 and 2024.1, I get "unknown 
> subsection LIBXC of section XC_FUNCTIONAL" error.
> When I check for the version of cp2k via; 
> cp2k.popt -v | grep "libxc"
>  command (in HPC server), I have this output:
> cp2kflags: omp libint fftw3 libxc parallel scalapack max_contr=4
>    ../tools/toolchain/install/libxc-6.0.0/include -I /../cp2k/cp2k
>    e -fpre-include=/../../../math-vector-fortran.h.
>
> Which I believe is LIBXC is already installed with CP2K.
>
> So shortly. how can I make a calculation with a functional from LIBXC?
>
> Thank you and best regards,
> Ismail Eren 
>

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