Force matching with CP2K
nguyen.h... at gmail.com
Fri Jul 27 10:52:26 CEST 2012
There is a force matching section in the manual of cp2k
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?
Nguyen Huu Chuong
Institut für Festkörpertheorie
Wilhelm-Klemm-Straße 10, 48149 Münster
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