Force matching with CP2K

Chuong nguyen.h... at gmail.com
Fri Jul 27 10:52:26 CEST 2012


Hello,

There is a force matching section in the manual of cp2k 
http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.html 
but 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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