Thank you for looking at this problem Matthias. I installed a local version and performed other tasks successfully but this error still occurs on the third SCF step. For now, working with cubic supercells will suffice.<div><br /></div><div>Regards,</div><div>Kyle<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 12, 2023 at 5:10:43 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;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi Kyle<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">I cannot reproduce the error you are observing. So, the problem is most likely due to your local setup/environment or cp2k binary.<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> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;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 nat zip <<a href data-email-masked rel="nofollow">natzi...@gmail.com</a>><br> <b>Date: </b>Wednesday, 11 October 2023 at 17:25<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19357] CELL_OPT with non-cubic supercell<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear CP2K users,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am trying to perform a CELL_OPT with a SnCl2 crystal. When I set the unit cell size to 2x2x2, the calculation converges. However, when I set the cell size to 2x2x3, it does not converge properly. Attached are the input and output.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--------------------------------------------------------------------------<br> Primary job terminated normally, but 1 process returned<br> a non-zero exit code. Per user-direction, the job has been aborted.<br> --------------------------------------------------------------------------<br> --------------------------------------------------------------------------<br> mpirun noticed that process rank 0 with PID 0 on node DESKTOP-KID6RNJ exited on signal 9 (Killed).<br> --------------------------------------------------------------------------<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thank you,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Kyle<u></u><u></u></span></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to </span><a href data-email-masked rel="nofollow"><span style="font-size:11.0pt">cp2k+uns...@googlegroups.com</span></a><span style="font-size:11.0pt">.<br> To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/b1de054e-eb45-4a3e-bcd4-e31ecb990db9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/b1de054e-eb45-4a3e-bcd4-e31ecb990db9n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1698153838135000&usg=AOvVaw1iN9gs9JfzTE2vs6PIfaQ2"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/b1de054e-eb45-4a3e-bcd4-e31ecb990db9n%40googlegroups.com</span></a><span style="font-size:11.0pt">.<u></u><u></u></span></p> </div> </div> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ffd02921-0eda-4eef-b979-543f6c80effbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ffd02921-0eda-4eef-b979-543f6c80effbn%40googlegroups.com</a>.<br />