OK, I try to change this value. Thank you! <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年12月14日星期一 UTC+8 下午3:47:59<Matthias Krack> 写道： </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="DE" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi You could try a larger smearing value. 300 K correspond to roughly 0.026 eV only. I guess you are using a larger ISMEAR value with VASP. HTH Matthias</div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> Von: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> Im Auftrag von Ohaya lawrence Gesendet: Montag, 14. Dezember 2020 03:12 An: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> Betreff: [CP2K:14388] Struggling with getting converge for Zr(110) optimisation </div> Hello everyone, I'm a green hand of CP2K. I try to compare the speed of CP2K and Vasp with Zr(110) optimization. But I fail to get converge for Zr(110) optimization after 11 hours-running. Here are my input and output files. I want to know why the same system in CP2K is so slow (compare with 2 hours-running in Vasp) and how to get a faster calculation in CP2K. </div></div><div lang="DE" 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">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e70f11a7-d228-4bfd-91f1-a9c45c024d0bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/e70f11a7-d228-4bfd-91f1-a9c45c024d0bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1608092083028000&usg=AFQjCNHMXg7OXtyUW1E6WeBizSmvxWTJqg"> https://groups.google.com/d/msgid/cp2k/e70f11a7-d228-4bfd-91f1-a9c45c024d0bn%40googlegroups.com</a>. </div> </div> </blockquote></div>