Hello David, The DFT / PRINT section contains options to print several matrices of your choice to a specified filename. More information can be found in the manual: <a href="http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html">http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html</a> All of them are printed to a single file, which you might need to parse/split, otherwise the option is straightforward to use. Regards, Ralph <div class="gmail_quote">On Mon, Nov 21, 2011 at 8:49 PM, DEC014 <<a href="mailto:dcoss...@gmail.com">dcoss...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">So I did a quick search through the group and couldn't find what I was looking for. 狢 need to extract the Fock (both Alpha and Beta) and Overlap matrices from the CP2K simulation. 狢'm just setting the geometry, running a DFT calculation for energy and am looking to use the Fock and Overlap Matrices in a personal Green's Function program to calculate current/voltage graphs. 狢s there a way to do it? David -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">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>