[CP2K-user] [CP2K:19833] Re: parameters section in libxc

[Frederick Stein]

Dear Kenneth,
With the old interface, CP2K just passes the array of parameters directly 
to LibXC. Because the number of parameters depend on the functional, you 
have to consult the LibXC documentation or even the source code for further 
information. Later versions of CP2K provide detailed information on the 
adjustable parameters for each functional in the manual and allow you to 
set them more conveniently using the name of the parameter.
HTH,
Frederick

KENNETH MEI schrieb am Freitag, 26. Januar 2024 um 21:24:53 UTC+1:

> Hi all,
>
> I am currently using cp2k version 7.1 and am attempting to run 
> calculations using the wLRC-PBE functional. From my understanding this 
> functional is only accessible through libxc (version 4.2) as this version 
> is installed through the HPC cluster I use. Since the wLRC-PBE takes in the 
> adjustable, omega, is the default set to the recommendations in the 
> publication (https://doi.org/10.1063/1.3073302) as referred to in the 
> libxc documentation? Additionally, how do I adjust the omega parameter in 
> this version of cp2k? From the documentation (
> https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LIBXC.html), 
> the only place I can see to do it would be the "PARAMETERS" keyword 
> although it is unclear to me if this is the correct place to do it as there 
> is not specific information on units or whether I input a single number or 
> list of numbers. Does anyone have any ideas on where to adjust this 
> parameter in this version of cp2k?
>
> Thanks,
> Ken
>
>
>

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