Matthias, thank you so much for your help! The spacing in the error message threw me off, and I was not sure how to read it. Thanks, I now fixed it and it is running okay :)<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 8, 2024 at 5:07:35 PM UTC-4 Krack Matthias 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;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The coordinates of the Al atoms 25 and 51 in the &COORD section are identical as indicated by the warning.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><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 Michela Benazzi <<a href data-email-masked rel="nofollow">bnzmi...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 8 May 2024 at 22:47<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20197] Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hello!<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am trying to perform a geometry optimization with 64 Al atoms for the purpose of obtaining an xyz file for MD. I attached the input and output files - I do not have any EMAX_SPLINE value specified, but this
error line is striking to me:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">WARNING| Particles: 51 25 at distance [au]: 0.00000000 less than: 0.01889726; increase EMAX_SPLINE
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am not sure how that would be the case: I made sure that all of the atoms would be at a distance from each other above the atomic radius of Al. I made my cell periodic, so I am wondering if that might be a mistake?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you kindly for your help!<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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