<div dir="ltr">It's 14486, so I guess we're safe. Problem is actually loading the parameter file, because ./dftd3.dat no longer works and I have no permissions for the cluster's cp2k install directory. <div>Can it be downloaded separately from the CP2K repo into the local directory and, if so, what would be the version to trust?<br></div><div><div><br></div><div>Thanks,</div><div><br></div><div>Alex<br><br>On Wednesday, October 14, 2015 at 3:19:22 PM UTC-6, S Ling wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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><br><div class="gmail_quote">On 14 October 2015 at 20:11, Alex <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="HEjoVtuKBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ned...@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>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : <a value="+41446354491">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a value="+41446356838">++41 44 635 6838</a>
<br></span>Universität Zürich E-<wbr>mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br><span>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<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>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" rel="nofollow" target="_blank" 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/<wbr>events:2015_cecam_tutorial:<wbr>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" rel="nofollow" target="_blank" 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/<wbr>content/aip/journal/jcp/132/<wbr>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>
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