[CP2K-user] [CP2K:19966] cp2k 2024.1 for libxc functional

Young In Jhon yijhon at gmail.com
Sun Feb 25 08:33:01 UTC 2024


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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