Hello,Thank you very much for your prompt response.I wanted to inform you that I had to kill the job after the SCF iteration process continued for about 10 hours without progress.Upon investigating the issue, I found that the error message you mentioned, "READ RESTART: WARNING: DIFFERENT # AOs 371 217," was indeed the cause of the problem.It appears that this issue arose because the initial RESTART file was generated using PBE and with the DZVP-MOLOPT-GTH basis set instead of the TZV2P-GTH, leading to extremely slow SCF iteractions.After generating the restart file using the PBE functional and the TZV2P-GTH basis set, the calculations proceeded at a normal speed. I appreciate your advice, and I wish you a wonderful day.Thank you again!Kyoung Pyo Kwon <div class="gmail_quote"><div dir="auto" class="gmail_attr">2024년 8월 22일 목요일 오후 4시 42분 40초 UTC+9에 Jürg Hutter님이 작성: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi your output file doesn't show any SCF iterations at all. I assume your QM system takes too long for you to start the SCF iterations, so you killed the job? It seems that you don't have a proper restart file READ RESTART : WARNING : DIFFERENT # AOs 371 217 This would be the first thing to fix. Next, you are using MOLOPT basis sets with a hybrid functional. I would advice to use the ADMM method in this case. A good starting point (e.g. to get a good restart file) is to start with a simple GGA functional and test if all the settings are working. After that you can restart with the hybrid functional. regards JH ________________________________________ From: <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 권경표 <<a href data-email-masked rel="nofollow">kkp...@gmail.com</a>> Sent: Thursday, August 22, 2024 7:31 AM To: cp2k Subject: [CP2K:20596] Initial SCF Convergence extreamly slow in QMMM Calculations Hello, I am currently running QMMM calculations with EGFP, but I'm facing a problem where the initial SCF convergence is taking an extremely long time. I've attached my input (inp) and log files for reference. Could you please help me identify what might be causing this issue? Thank you for your assistance. -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ko&q=https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%2540googlegroups.com&source=gmail&ust=1724403318892000&usg=AOvVaw1NmB5ZCjG-4C_TvEc6ZWJ6">https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ko&q=https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1724403318892000&usg=AOvVaw2em3LjLtT-MeyVUR3CX3k_">https://groups.google.com/d/msgid/cp2k/051819e1-fe11-4638-b19a-4fc91004d5e3n%40googlegroups.com?utm_medium=email&utm_source=footer</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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/98e2150a-a04b-4b91-9243-31f14dcdd852n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/98e2150a-a04b-4b91-9243-31f14dcdd852n%40googlegroups.com</a>.