<div dir="ltr">Our cluster has the 2.6 developer version installed. Is this fresh enough?<div> </div><div>Thank you,</div><div> </div><div>Alex</div><div> On Wednesday, October 14, 2015 at 1:33:38 AM UTC-6, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi there was a recent bug fix for the C9 term in the D3 method for periodic systems. Please use a recent version (2.6 or later) or switch this term off. CALCULATE_C9_TERM FALSE regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="nVI3HMxdBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="nVI3HMxdBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="nVI3HMxdBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Alex Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="nVI3HMxdBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 10/14/2015 12:25AM Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell 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. Again, thank you. Alex On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:Hi 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): &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME ./dftd3.dat REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM T &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC SL On 13 October 2015 at 21:59, Alex <<a>ned...@gmail.com</a>> wrote: Hello again, 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" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Aling_vdw.pdf\46sa\75D\46sntz\0751\46usg\75AFQjCNHCLsl5tuxpaTVHULwUp_L7wBYzkA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_cecam_tutorial%3Aling_vdw.pdf\46sa\75D\46sntz\0751\46usg\75AFQjCNHCLsl5tuxpaTVHULwUp_L7wBYzkA';return true;">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" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F132%2F15%2F10.1063%2F1.3382344%23c78\46sa\75D\46sntz\0751\46usg\75AFQjCNHpG8L5Jn7_1F4UTPM5b-aMpl6aEQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F132%2F15%2F10.1063%2F1.3382344%23c78\46sa\75D\46sntz\0751\46usg\75AFQjCNHpG8L5Jn7_1F4UTPM5b-aMpl6aEQ';return true;">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. Thanks a bunch. Alex -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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