Thanks Matthias. It works. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, May 25, 2023 at 6:14:18 AM UTC-4 Krack Matthias wrote: </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> Hi Zac It is common practice to converge the system first using GGA and to use the wavefunction restart file for a consecutive run with HFX (SCF_GUESS RESTART). You should also consider the warning about the cutoff radius. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> 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 Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>> Date: Thursday, 25 May 2023 at 07:49 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18849] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene </div> Dear All, <div> I ran single point energy calculations using the hybridized functional HSE06, and the input file was a 1x1x1 system with a pentacene structure consisting of 72 atoms( 2 x C22H14 )and a basis set of 6-31G*. But the output file shows that it is difficult to complete the convergence. Do you have any suggestions? I attach the input and output files for your reference. </div> <div> </div> <div> </div> <div> Have a good day </div> <div> Zac </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 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/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%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/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1685214178975000&usg=AOvVaw34MEYvETsJMDyGtuCrhawJ">https://groups.google.com/d/msgid/cp2k/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%40googlegroups.com</a>. </div> </div> </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/ee4d1ea1-ca4d-4594-8ad8-b27120006210n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ee4d1ea1-ca4d-4594-8ad8-b27120006210n%40googlegroups.com</a>.