Thank you very much for your help!<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 19, 2025 at 6:08:26 PM UTC+5 Johann Pototschnig 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;"><div>The atoms are grouped according to their ordinal numbers. <br></div><div>So in your case it could be: Ni->1, Li->2, Cl->3, K->4, depending on the order in the coordinate file. <br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 19, 2025 at 2:12:45 PM UTC+2 Dmitry Zakiryanov 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">Dear CP2K users, <div><br></div><div>My system contains several atom kinds: Ni, Li, Cl, K.</div><div>I need to exclude dispersion correction for Ni-Ni.</div><div>D3_EXCLUDE_KIND_PAIR keyword require two integer values. </div><div>What does these integers mean? Is these are ordinal numbers of atoms in a cell? </div><div>So if Ni atoms are 1...100, I need to do something like this?:</div><div><br></div><div><i>D3_EXCLUDE_KIND_PAIR 1 1</i></div><div><i>D3_EXCLUDE_KIND_PAIR 1 2</i></div><div><i>...</i></div><div><i>D3_EXCLUDE_KIND_PAIR 100 100</i></div><div><br></div><div>Unfortunately, I do not found detailed explanation on D3_EXCLUDE_KIND_PAIR keyword. </div><div>These integers are called "kind1" and "kind2" in the manual so it seems like my suggestion is wrong. However, I cant understand how can a certain atom kind be reffered to as an integer.</div><div><br></div><div><br></div><div>Sincerely yours,</div><div>Dmitry Zakiryanov</div><div><br></div></blockquote></div></blockquote></div>
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