Dear Thomas,<div><br></div><div>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><br></div><div>Best regards,</div><div>Tim<br><br></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/></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 Tim, <div><br></div><div>your alpha value is definitely too large, try 0.1 or smaller. </div><div><br></div><div>Best, </div><div>Thomas<br><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 14.01.2022 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">hotmail.com</a> <<a href data-email-masked rel="nofollow">timw...@hotmail.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>Dear CP2K Users,<br><br>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><br>Best regards,<br>Tim<br><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>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
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>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/91bc2d9b-5559-4e92-ab6f-4be3f2225393n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/91bc2d9b-5559-4e92-ab6f-4be3f2225393n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1642652011581000&usg=AFQjCNHFygvfHq5H8VCyRoxv46_uUnH6yA">https://groups.google.com/d/msgid/cp2k/91bc2d9b-5559-4e92-ab6f-4be3f2225393n%40googlegroups.com</a>.<br>
<span><<a href="http://input.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://input.xyz&source=gmail&ust=1642652011581000&usg=AFQjCNHBrAm73KuRnXKX-IEOZCwsgBZQJg">input.xyz</a>></span><span><<a href="http://ni_111-pos-1.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://ni_111-pos-1.xyz&source=gmail&ust=1642652011581000&usg=AFQjCNH60lvfCOfeberJhInkpMi8LbIwyg">Ni_111-pos-1.xyz</a>></span><span><input.cp2k></span><span><output.cp2k></span></div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href data-email-masked rel="nofollow">thomas...@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" target="_blank" rel="nofollow">+49/(0)5251/60-5726</a></div></div></div></div></div>
</div>
<br></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f4b636f1-8f1d-466a-a750-6aa7a2821270n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f4b636f1-8f1d-466a-a750-6aa7a2821270n%40googlegroups.com</a>.<br />