<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small;color:rgb(0,0,255)">Thank you for your reply, Matthias. Would it make sense if I need to stick to the Ahlrichs-def2-TZVP basis set to move to an all-electrons potential and use GAPW like in the attached input. Best regards</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 24 May 2023 at 12:16, Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.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"><div> <div lang="en-CH"> <div> Hi Bakary All-electron basis sets like Ahlrichs-def2-TZVP are not compatible with GTH pseudopotentials. Try the MOLOPT basis sets instead. I also suggest to use another mixing method, e.g. Broyden instead of Pulay. HTH Matthias <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> 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 Bakary N'tji Diallo <<a href="mailto:diallobakary4@gmail.com" target="_blank">diallobakary4@gmail.com</a>> Date: Wednesday, 24 May 2023 at 11:31 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:18837] Slow geometry optimization </div> Dear all, I've been trying to perform a simple geometry optimization on a deca-alanine molecule at ( revPBE-D3(BJ)/def2-TZVP). The optimization process seems rather slow (> 2 days on 64 CPUs machine), and the SCF is not converging. I'm not sure if I am missing something in the input file (please find it attached). The same input would optimize h2 in 5 hours! I would appreciate any help. <div> Best regards -- Bakary </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/71eeff0c-1dd5-481a-8ab1-b9fc8b8941can%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/71eeff0c-1dd5-481a-8ab1-b9fc8b8941can%40googlegroups.com</a>. </div> </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082782E92EDEEEF088584185F4419%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082782E92EDEEEF088584185F4419%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>. </div></blockquote></div> <div> </div>-- <div dir="ltr"><div dir="ltr">Bakary </div></div></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/CABWhgwRmW0t%2B762oQ6wKVZBn_8SnTLii6nsVXRoeFJNT95k9Uw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CABWhgwRmW0t%2B762oQ6wKVZBn_8SnTLii6nsVXRoeFJNT95k9Uw%40mail.gmail.com</a>.