LIBXC section error on latest versions

[İsmail Eren]

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 

[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

[İsmail Eren]

Dear Prof. Dr. Iannuzzi,

Thank you for your quick answer. I have tried as the way you suggested and it is working. 

Thank you again.

Best,

Ismail

14 Şubat 2024 Çarşamba tarihinde saat 18:05:34 UTC+1 itibarıyla Marcella Iannuzzi şunları yazdı: