Force matching with CP2K

Chuong nguyen.h... at
Mon Sep 24 11:30:46 UTC 2012


 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 
> 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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