Hi, I did try the following, Removing OUTER_SCF, increasing MAX_SCF, with SCAN and included R2SCAN separately. Still didn't converge for the former and gave incorrect XC_FUNCTIONAL error for the later. Thank you for your time and consideration. With regards, Vibhav Yadav<div><div>Institut für Physiklaische und Theoretische Chemie, </div><div>Universtiat Tübingen</div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 19, 2024 at 2:47:48 PM UTC+2 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi in addition you might want to try the r2SCAN functional (a numerically more stable version of SCAN). 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 Marcella Iannuzzi <<a href data-email-masked rel="nofollow">marci...@gmail.com</a>> Sent: Friday, July 19, 2024 2:45 PM To: cp2k Subject: [CP2K:20464] Re: XC_FUNCTIONAL SCAN Hello Vibhav Yadav Try a smaller ALPHA for the MIXING, something like 0.005 Remove OUTER_SCF Increase MAX_SCF Regards Marcella On Friday, July 19, 2024 at 12:50:25 PM UTC+2 <a href data-email-masked rel="nofollow">vibhav...@gmail.com</a> wrote: Dear CP2K admins/users, I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen passivation along-with the bulk being fixed using the SCAN XC_FUNCTIONAL. I am facing the problem of the SCF cycles not converging, or dropping below 1.0E-2. Could you let me know what's the problem, or additional criteria I should be incorporating. I have attached the input file below. Few of the things that cannot be removed from the input file are: 1.) Pseudo-hydrogen, vacuum and the CONSTRAINT subsection. Thank you for your time and consideration. Regards, Vibhav Yadav Institut für Physiklaische und Theoretische Chemie, Universtiat Tübingen -- 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/d770053a-f093-47e8-9386-c7886d30180en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%2540googlegroups.com&source=gmail&ust=1721489847682000&usg=AOvVaw3cXFwmJxAd3o9m8Z8rZnyx">https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%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/d770053a-f093-47e8-9386-c7886d30180en%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1721489847682000&usg=AOvVaw1QvxiCx_s3xYxDnvvRe9FV">https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%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/76c70370-90ba-4b28-a79e-01c7ce7ae52cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/76c70370-90ba-4b28-a79e-01c7ce7ae52cn%40googlegroups.com</a>.