[CP2K-user] [CP2K:19907] Re: LIBXC section error on latest versions

[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:

> 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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