Hi Tim,<div><br></div><div>Did your scf converge? I also calculated Ni(111) slab and it can converge by changing the criteria but the scf didn't converge after even 500 steps.</div><div><br></div><div>Best Regards</div><div><br></div><div>Yike<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年1月22日星期六 UTC 22:32:29<timw...@hotmail.com> 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;">




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Dear Thomas,</div>
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Thanks again! It finally converged after 64 optimization steps with all the criteria being YES.</div>
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Best regards,</div>
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Xiao Wang</div>
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<div dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Thomas Kühne <<a href data-email-masked rel="nofollow">tku...@gmail.com</a>><br>
<b>Sent:</b> Thursday, January 20, 2022 9:01 PM<br>
<b>To:</b> 'Dorothea Golze' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> Re: [CP2K:16474] Energy Fluctuations Without Convergence</font>
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<div style="word-wrap:break-word;line-break:after-white-space"></div></div></div><div dir="ltr"><div><div style="word-wrap:break-word;line-break:after-white-space">Dear Tim, 
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<div>this is to say that your SCF to compute the electronic structure incl. total energy and most importantly the forces is converging. </div>
<div>Your geometry optimization loop, however, has just completed 21 iterations and is not converged as yet. For CG and BFGS all </div>
<div>criteria must be YES in order to complete your geometry optimization. However, LBFGS may be fast converging, but I am not </div>
<div>sure if they rely on the same criteria and not on the WANTED* criteria. </div>
<div><br>
</div>
<div>Best, </div>
<div>Thomas<br>
<div><br>
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<div>Am 19.01.2022 um 05:27 schrieb timw...@<a href="http://hotmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://hotmail.com&source=gmail&ust=1649778523523000&usg=AOvVaw1NRAjFoaoWkT0zVEm3bLp2">hotmail.com</a> <<a href data-email-masked rel="nofollow">timw...@hotmail.com</a>>:</div>
<br>
<div>Dear Thomas,
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</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>
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<div>Best regards,</div>
<div>Tim<br>
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<div dir="auto">On Sunday, January 16, 2022 at 1:29:44 PM UTC-5 tkuehne wrote:<br>
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<div style="word-wrap:break-word;line-break:after-white-space">Dear Tim, 
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<div>your alpha value is definitely too large, try 0.1 or smaller. </div>
<div><br>
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<div>Best, </div>
<div>Thomas<br>
<div><br>
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<div>Am 14.01.2022 um 22:53 schrieb timw...@<a href="http://hotmail.com/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://hotmail.com/&source=gmail&ust=1649778523523000&usg=AOvVaw0jYimIcPmlca1kLw54GRmW">hotmail.com</a> <<a rel="nofollow">timw...@hotmail.com</a>>:</div>
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<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>
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