The PBC will not be messed up<div>Did you check the coordinates when the problem occurs?<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 17, 2021 at 1:39:38 PM UTC+1 ASSIDUO Network 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 dir="ltr">It does not happen immediately, in fact it runs for several hours before it occurs. <br><br>Secondly, even though I specified the coordinates, would the exclusion for the symmetry not mess up the PBC?</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 17, 2021 at 2:30 PM Marcella Iannuzzi <<a href data-email-masked rel="nofollow">ma...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>I did not wait until it finishes, I thought the problem was immediately occurring <div>I just removed it, because the cell is already defined by the lattice vectors</div><div>Marcella</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 17, 2021 at 1:24:43 PM UTC+1 ASSIDUO Network wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Did it finish? Because mine goes on for a while, I even complete a few SCF iterations.<br><br>Why remove the symmetry hexagonal?</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 17, 2021 at 2:19 PM Marcella Iannuzzi <<a rel="nofollow">ma...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Lenard<div><br></div><div>I could run your input without problem, using</div><div><p>ABC 5.90026 5.90026 50</p><p>and removing SYMMETRY HEXAGONAL</p><p>Regards</p><p>Marcella</p><p><br></p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 17, 2021 at 9:35:48 AM UTC+1 ASSIDUO Network wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hey everyone. I am trying to perform a geometry optimization of the adsorption of CO onto Au (6 layers in total). When I perform the simulation without additional dipole correction, the following input file runs fine, however, when I include a dipole correction, I get the following error message:<div><br></div><div>"Dipole correction needs more vacuum space above the surface"<br><br>I've gone as far as increasing the vacuum space above the surface from about 15 A to 45 A, and I still get the error message.<br><br>Any help would be appreciated.<br><br>Much appreciated,<br>Lenard</div></blockquote></div>

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