<div dir="ltr">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.<div><br></div><div>Again, thank you.</div><div><br></div><div>Alex</div><div><br><br>On Tuesday, October 13, 2015 at 3:37:51 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>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):</div><div><br></div><div> &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</div><div><br></div><div>SL</div></div><div><br><div class="gmail_quote">On 13 October 2015 at 21:59, Alex <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="PHBDCUk9BwAJ" 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">Hello again,<div><br></div><div>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/<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" 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/<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. </div><div><br></div><div>Thanks a bunch.</div><span><font color="#888888"><div><br></div><div>Alex</div><div><br></div><div><br></div></font></span></div><div><div>
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