<div>Dear Prof. Hutter,</div><div><br></div><div>Thanks a lot for your response.</div><div><br></div><div>Regards,</div><div>Alex<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 13 April 2022 at 05:55:05 UTC-4 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>interactions are included if two atoms are within 2*R_CUTOFF. The default value for
<br>R_CUTOFF is 10 Angstrom. You can use larger values (there is no restriction of a
<br>minimum image convention), but you should probably not reduce it.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Alex Brown <<a href data-email-masked rel="nofollow">alexbro...@gmail.com</a>>
<br>Sent: Wednesday, April 13, 2022 3:38 AM
<br>To: cp2k
<br>Subject: [CP2K:16846] Question on DFT-D3 vdw corrections
<br>
<br>Dear Cp2k experts,
<br>
<br>I have a question around DFT-D3 VDW correction in cp2k. How do we set the parameter R_CUTOFF<<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#R_CUTOFF" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html%23R_CUTOFF&source=gmail&ust=1649946851447000&usg=AOvVaw2OqcUPeqZYFXulFJQOBHVV">https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#R_CUTOFF</a>>?
<br>
<br>I started with 7.5 angstroms (half of my cell size), but I observed energies change by 5 Kj/mol when I increase the cutoff to 10 angstroms. Can someone explain me please how to choose this parameter properly to get reliable results?
<br>
<br>Please find attached my input and topology file.
<br>
<br>Thanks,
<br>Alex
<br>
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