<div dir="ltr"><div>Hi</div><div><br></div><div>I think the bug was fixed about one year ago. Please have a look at your output, and find the line "CP2K| source code revision number:". If the number after "svn:" is bigger than 14413, then the bug should have been fixed. Otherwise, please follow Prof Hutter's suggestion.</div><div><br></div><div>SL</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 14 October 2015 at 20:11, Alex <span dir="ltr"><<a href="mailto:nedo...@gmail.com" target="_blank">nedo...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Our cluster has the 2.6 developer version installed. Is this fresh enough?<div><br></div><div>Thank you,</div><div><br></div><div>Alex</div><div><span><br><br>On Wednesday, October 14, 2015 at 1:33:38 AM UTC-6, jgh wrote:</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span>Hi <br> <br>there was a recent bug fix for the C9 term in the D3 method <br>for periodic systems. <br>Please use a recent version (2.6 or later) or switch this term off. <br> <br>CALCULATE_C9_TERM FALSE <br> <br>regards <br> <br>Juerg <br>-------------------------------------------------------------- <br>Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" target="_blank" value="+41446354491">++41 44 635 4491</a> <br>Institut für Chemie C FAX : <a href="tel:%2B%2B41%2044%20635%206838" target="_blank" value="+41446356838">++41 44 635 6838</a> <br></span>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a> <br><span>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>--------------------------------------------------------------- <br> <br></span>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a rel="nofollow">cp...@googlegroups.com</a>> <br>From: Alex <br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a> <br><div><div class="h5">Date: 10/14/2015 12:25AM <br>Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell <br> <br>Thanks a lot. The default cutoff is ~20 angstroms, according to the manual, which is actually almost equal to my cell size in the longest direction (22 A). I suppose, default would be acceptable for the very first try. <br>Again, thank you. <br>Alex <br> <br>On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:Hi <br>Please try the following setting, and it should work, but you may need to check the convergence of R_CUTOFF (check the online manual for the default setting): <br> &XC <br> &XC_FUNCTIONAL PBE <br> &END XC_FUNCTIONAL <br> &VDW_POTENTIAL <br> POTENTIAL_TYPE PAIR_POTENTIAL <br> &PAIR_POTENTIAL <br> TYPE DFTD3 <br> PARAMETER_FILE_NAME ./dftd3.dat <br> REFERENCE_FUNCTIONAL PBE <br> CALCULATE_C9_TERM T <br> &END PAIR_POTENTIAL <br> &END VDW_POTENTIAL <br> &END XC <br>SL <br>On 13 October 2015 at 21:59, Alex <<a>ned...@gmail.com</a>> wrote: <br>Hello again, <br>As Matt suggested, the two-step optimization went more smoothly. As one might expect, the PBE + non-local vdw term result in underestimated (by at least 30%) cohesive energy and underestimated material density. Can someone help me with anything ready to use for the DFT+D3 scheme (p. 14 of <a href="http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf" target="_blank" rel="nofollow">http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf</a>) in CP2K? I checked out the supplement to the Grimme paper (<a href="http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78" target="_blank" rel="nofollow">http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78</a>), but this info is a bit beyond my level of expertise in these calculations. I am using CP2K v. 2.4.0. <br>Thanks a bunch. <br>Alex <br> <br> <br> <br> <br> <br>-- <br> <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br> <br>To unsubscribe from this group and stop receiving emails from it, send an email to <a>cp2k+...@googlegroups.com</a>. <br> <br>To post to this group, send email to <a>cp...@googlegroups.com</a>. <br> <br>Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow">http://groups.google.com/group/cp2k</a>. <br> <br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow">https://groups.google.com/d/optout</a>. <br> <br> <br> <br> <br> <br> <br> <br>-- <br> <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br> <br>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>. <br> <br>To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. <br> <br>Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow">http://groups.google.com/group/cp2k</a>. <br> <br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow">https://groups.google.com/d/optout</a>. <br> <br></div></div></blockquote></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></div>