<div dir="ltr">No, I am not getting any additional information in the output file. I am unable to run spin polarized calculations in spite of changing different multiplicity values. Non Spin polarized calculations work more or less properly. </div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Apr 22, 2025 at 10:08 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Did you get additional information in the output? There should be some hint. In any case it will be something related to number of electrons and spin multiplicity. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Anirudh Natarajan <<a href="mailto:anirudhnatarajan23@gmail.com" target="_blank">anirudhnatarajan23@gmail.com</a>> Sent: Saturday, April 19, 2025 10:18 PM To: cp2k Subject: [CP2K:21394] CPASSERT qs initialization ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ qs_environment.F:1556 * ******************************************************************************* 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. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB075957A4D0B0AA9CAC8AD0069FBB2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB075957A4D0B0AA9CAC8AD0069FBB2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CALOrjmDXDONatUFD4O3D9Mwbq%3Dh4Ly5Ocv7_UDMLNp0peVv%2BGg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CALOrjmDXDONatUFD4O3D9Mwbq%3Dh4Ly5Ocv7_UDMLNp0peVv%2BGg%40mail.gmail.com</a>.