[CP2K-user] [CP2K:19967] Re: cp2k 2024.1 for libxc functional

[Frederick Stein]

Dear Young,
I do not know what you excatly mean by previous version as the respective 
change has already been around since version 8 (ca. 2-3 years). The new way 
to use functionals from LibXC is by using sections as such &<name of Libxc 
functional>. In your case, your section looks like
  
      &XC_FUNCTIONAL
        &MGGA_X_SCAN
        &END MGGA_X_SCAN
&MGGA_C_SCAN
        &END MGGA_C_SCAN
      &END XC_FUNCTIONAL

HTH,
Frederick

Young In Jhon schrieb am Sonntag, 25. Februar 2024 um 09:33:01 UTC+1:

> Hello,
>
> I'd like to use the following section for cp2k 2024.1 which works well in 
> the previous version.
>
>      &XC_FUNCTIONAL
>         &LIBXC
>           MGGA_X_SCAN
>         &END LIBXC
> &LIBXC
>           MGGA_C_SCAN
>         &END LIBXC
>       &END XC_FUNCTIONAL
>
> However, if I use this, I got the message below.
>
> " found an unknown keyword FUNCTIONAL in section XC_FUNCTIONAL" 
>
> How should I modify this section for cp2k 2024.1?
> Thank you for answers in advance.
>
> Best regards,
>   Young
>

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