Dear sir,<div> </div><div>Many thanks for your response that inspires me a lot</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年3月1日星期三 UTC+8 16:52:36<Krack Matthias> 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="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Janson I would say that nothing «unexplainable” happened, just read the CP2k output. CP2K informs you that the “SCCS iteration cycle did not converge in 200 steps”. This happened already in the first SCF iteration step and thus everything thereafter becomes unreliable. The reasons for convergence failure can be manifold. Firstly, you should ensure that your system converges safely without SCCS activated. Then you can switch on the implicit solvent. HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: 'Janson Shi' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Wednesday, 1 March 2023 at 05:28 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18504] Something unusual happened in my SCCS calculation </div> Dear sir, <div> </div> <div> I have used the SCCS model to calculation my COF+H2O system. However, as shown in the picture, something unexplainable happened in my calculation. The corresponding files have been attached, please give me some instructions to solve the problem. </div> <div> </div> <div> Really appreciate your help all the time! </div> <div> </div> <div> Best regards, </div> <div> Janson Shi <img width="792" height="930" style="width:8.25in;min-height:9.6875in" src="https://groups.google.com/group/cp2k/attach/1ac5ffbcfca00/1677642684888.jpg?part=0.1&view=1"> </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/09a5116e-0131-4665-9b6c-8cee12997aden%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/09a5116e-0131-4665-9b6c-8cee12997aden%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1677755284957000&usg=AOvVaw2yMBNN7ntcBBNpUTR8Mjsz">https://groups.google.com/d/msgid/cp2k/09a5116e-0131-4665-9b6c-8cee12997aden%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/2e2fef83-5890-46d6-aab0-4b14c53a8c6bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2e2fef83-5890-46d6-aab0-4b14c53a8c6bn%40googlegroups.com</a>.