[CP2K-user] how to specify xc functional name in cp2k

Frederick Stein nwfr... at googlemail.com
Wed Apr 24 08:31:50 UTC 2019

Hi Geng,

Both are correct. CP2K passes the functional name directly to the Libxc 
library. They possibly remove "XC_". Due to the change log, I assume that 
the prefix has been actively used in former versions and is still kept for 
reasons of backwards compatibility.

Best regards.


Am Dienstag, 23. April 2019 23:19:58 UTC+2 schrieb Geng Sun:
> Hello everyone,
> I wonder how to specify the functional name in  CP2K_INPUT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / ATOM 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM.html> / METHOD 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html> / XC 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC.html> / 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html> 
> / LIBXC 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LIBXC.html>
> I found that in all the examples under the regest test, the functional 
> names startswith an extra "XC_" compared with the functional name from the 
> libxc website. Is this required?
> I removed the prefix "XC_" and the CP2K also runs, but I don't know which 
> is the right way to do it. 
> Thanks in advance.
> Geng
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