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 :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hello, There is a force matching section in the manual of cp2k <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.html" target="_blank">http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.html</a> 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, <pre cols="72">Nguyen Huu Chuong Institut für Festkörpertheorie Westfälische Wilhelms-Universität Wilhelm-Klemm-Straße 10, 48149 Münster</pre> </blockquote>