Thank you very much Dorothea! May I ask you where did you put it? I just updated my cp2k with "cvs update" but I did not found anything new in /tests/Fist/EAM_LIB Yours, Chuong Le mardi 28 août 2012 15:24:29 UTC+2, Dorothea Golze a écrit :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi, I added the EAM file for Au (converted it from LAMMPS ). It's in svn now. Regards, Dorothea <div class="gmail_quote">2012/8/28 Chuong <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="iTw1cp_bBKUJ">nguye...@gmail.com</a>> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hello, In the end, is there Au parameter file available for the EAM forcefield? Yours, Nguyen Huu Chuong Le mardi 7 octobre 2008 17:06:13 UTC+2, Teo a écrit :<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">As a follow up to your question: the precise description of the EAM file format read by cp2k is now in the CVS. In few hours it should be as well online at the link:<a href="http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/" target="_blank">http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/</a> NONBONDED/EAM.htmlTeoOn 30 Sep 2008, at 20:11, nadler wrote:> > Dear all > > I would like to do a classical simulation of a Au surface with water > on it using the embedded atom method (EAM) for the Au atoms. In tests/ > Fist/regtests-3 I found examples and a potential file (tests/Fist/EAM/ > CU.pot) for Cu which I applied successfully. Now I am looking at the > paper by Foiles, Baskes, Daw in PRB 32 (12), p. 7983, in 1986 and I do > find the parameters for Au but it is not obvious to me how to > translate these parameters into a potential file that is needed by > cp2k. > > My questions are: > How is this done? What do I need to do? > > Thanks a lot! > > Cheers > Roger > ></blockquote> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/i6IzmOG8I8gJ" target="_blank">https://groups.google.com/d/msg/cp2k/-/i6IzmOG8I8gJ</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="iTw1cp_bBKUJ">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="iTw1cp_bBKUJ">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div> </blockquote>