Thanks Michal, my cell volume is still larger than the experimental value (660A vs 554) but more reasonable than what I was getting without the dispersion correction (778A) <div class="gmail_quote">On Wed, Aug 10, 2011 at 1:36 PM, Michal Kochman <<a href="mailto:mako...@yahoo.com">mako...@yahoo.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Maybe this is a problem related to inaccurate modeling of dispersion by DFT? You could try applying the empirical dispersion correction and see if this solves the problem: <a href="http://cp2k.berlios.de/manual/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL.html" target="_blank">http://cp2k.berlios.de/manual/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL.html</a> -- 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>