Hi, what if we calculate the cell at a very high pressure, so that the atomic distance is very small? I recently tried high-pressure calculation for diamond at 1000 GPa and found the SCF never converged.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 9, 2025 at 8:08:26 AM 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="DE-CH" style="font-size:11.0pt">Hi Anqi<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">Such problems are often caused by improper atomic coordinates or cell lattice vector definitions. Check the output for small interatomic distances or other warnings.<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 Anqi Qiu <<a href data-email-masked rel="nofollow">anqi....@gmail.com</a>><br>
<b>Date: </b>Thursday, 9 October 2025 at 09:17<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:21884] Geometry optimization can't converge and output trajectory<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi everyone,<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'm running a geometry optimization simulation of a AlFeSi cell. The simulation will not converge, and when I try to output the trajectory to see what is wrong, it will not print the trajectory. Can anyone give
 me some hints on what might have gone wrong?<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">Best,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Anqi Qiu<u></u><u></u></p>
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</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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