Thanks for the responses, I have fixed the geometry issue. <br />I want to fix the spin and do not want to relax it, based on the multiplicity i am giving it in the beginning. <br />So do the keywords <em><span>FIXED_MAGNETIC_MOMENT and </span></em><em><span>RELAX_MULTIPLICITY </span></em>be the reason behind the error? <br /><br />I am using RELAX_MULTIPLICITY -1 here. Could it be the problem?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 22, 2025 at 12:41:12 PM UTC+2 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="DE-CH" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I cannot reproduce the error with the provided input. I get the error that the distance between the atoms 26 and 19 is zero.
<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">M.<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 Anirudh Natarajan <<a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a>><br>
<b>Date: </b>Sunday, 20 April 2025 at 13:34<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:21394] CPASSERT qs initialization<u></u><u></u></span></p>
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*******************************************************************************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ CPASSERT failed *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ qs_environment.F:1556 *<br>
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Can someone help me point out at the exact nature of this error? This happens to be a very repetitive error for me inspite of changing orbitals, smearing, kpoints and so on.
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