Dear Thomas,<div><br></div><div>Thanks for your reply. But the weird thing is even though the first ionic step cannot converge within 128 cycles at all, the second ionic step can quickly converges within 15 cycles. I'm curious what results in this phenomenon?</div><div><br></div><div>Regards,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年11月16日星期二 UTC+11 上午3:21:19<tkuehne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Hongyang, <div><br></div><div>your mixing values are too optimistic for your system, e.g. ALPHA is too large. </div><div>Anyhow, I would suggest to switch to OT. However, you have to be aware that </div><div>irrespective of all that what you are attempting is a seriously expensive </div><div>calculations that potentially would entail a rather large number of geometry </div><div>optimization steps. Hence, I would rather start with <a href="http://s.th" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://s.th&source=gmail&ust=1637112575323000&usg=AFQjCNH1ynIkQyG9TqtX6fBGac71ZG7Q9w">s.th</a>. smaller first … </div><div><br></div><div>Best, </div><div>Thomas</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 14.11.2021 um 23:19 schrieb ma455...@<a href="http://gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://gmail.com&source=gmail&ust=1637112575323000&usg=AFQjCNFGTo9Epgq5uIdhrOCu5WisMF89rw">gmail.com</a> <<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Hi all,<div><br></div><div>I'm a newbie in using cp2k. When I did a geometry optimization, I found that the first ionic step took 128 steps but still didn't converge at all. However, when it came to the second inoic step, the convergence was significantly faster (converged within 15 cycles). I'm wondering what causes this issue and are there any ways to improve the convergence behavior of the first ionic step?</div><div><br></div><div>Thanks & Regards,</div><div>Hongyang </div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>

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