<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Tim, <div class=""><br class=""></div><div class="">this is to say that your SCF to compute the electronic structure incl. total energy and most importantly the forces is converging. </div><div class="">Your geometry optimization loop, however, has just completed 21 iterations and is not converged as yet. For CG and BFGS all </div><div class="">criteria must be YES in order to complete your geometry optimization. However, LBFGS may be fast converging, but I am not </div><div class="">sure if they rely on the same criteria and not on the WANTED* criteria. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 19.01.2022 um 05:27 schrieb timw...@<a href="http://hotmail.com" class="">hotmail.com</a> <<a href="mailto:timwang98@hotmail.com" class="">timwang98@hotmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Dear Thomas,<div class=""><br class=""></div><div class="">Thanks for your suggestion! I changed the alpha value to 0.1, and the energy did become less fluctuating. However, the status in the convergence check still showed NO for all four parameters after 21 optimization steps (as shown below). Does it mean that I need to lower the alpha value further? Or will it become YES in the end even if I don't change the alpha value anymore?</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Tim<br class=""><br class=""></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, January 16, 2022 at 1:29:44 PM UTC-5 tkuehne wrote:<br class=""></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" class="">Dear Tim, <div class=""><br class=""></div><div class="">your alpha value is definitely too large, try 0.1 or smaller. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas<br class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 14.01.2022 um 22:53 schrieb timw...@<a href="http://hotmail.com/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://hotmail.com&source=gmail&ust=1642652011581000&usg=AFQjCNGRbVSjL1Mdbtf9NS-E1W3Gd2DyVQ" class="">hotmail.com</a> <<a href="" data-email-masked="" rel="nofollow" class="">timw...@hotmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Dear CP2K Users,<br class=""><br class="">I'm running a geometry optimization for Ni(111) containing 288 atoms. However, the energy seems to fluctuate a lot, and the system does not tend to converge. Could someone give me some advice on what I can do in this case? My input and output files are attached below. Thanks!<br class=""><br class="">Best regards,<br class="">Tim<br class=""><div class=""><br class=""></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">
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