Force matching with CP2K

[Chuong]

Sorry,

 I forgot to run argon-ref.inp before the other scripts.

Le vendredi 27 juillet 2012 10:52:26 UTC+2, Chuong a écrit :
>
> Hello,
>
> There is a force matching section in the manual of cp2k 
> http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.htmlbut it is not very clear to me how can I define which parameters I would 
> like to do fit or does it try to fit all the parameters? It also says that 
> *the filename of the reference forces, should also contain the energy*  
> but in which order?, units? Is there an example available for the force 
> matching procedure with cp2k?
>
> Yours,
>
> Nguyen Huu Chuong
> Institut für Festkörpertheorie
> Westfälische Wilhelms-Universität
> Wilhelm-Klemm-Straße 10, 48149 Münster
>
>
>
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