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<span style="font-family: Calibri, Helvetica, sans-serif;">Hi Yike,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;">I attached my input and output files below. I set the initial guess to restart because for my simulation, it has 288 atoms, and the job cannot complete in the time I requested. For the first run, I
think atomic and restart are the same since in the CP2K manual, it says "</span><span style="font-family: Calibri, Helvetica, sans-serif;"><em style="font-size: medium; text-align: left; background-color: rgb(255, 255, 255);">ATOMIC if not present</em></span><span style="font-family: Calibri, Helvetica, sans-serif; font-size: medium; text-align: left; background-color: rgb(255, 255, 255);">".
For the multiplicity, I just did a preliminary test to see if CP2K can handle this large system or not (my friend cannot get convergence using VASP), but I agree that the multiplicity should be further optimized.</span></div>
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<span style="font-family:"Times New Roman";font-size:medium;text-align:left;background-color:rgb(255, 255, 255)"><br>
</span></div>
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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: medium; text-align: left; background-color: rgb(255, 255, 255);">Best,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif; font-size: medium; text-align: left; background-color: rgb(255, 255, 255);">Tim</span></div>
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<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Yike Ye <yikeye019@gmail.com><br>
<b>Sent:</b> Thursday, April 14, 2022 5:37 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> Re: [CP2K:16855] Energy Fluctuations Without Convergence</font>
<div> </div>
</div>
<div>Hi Tim,
<div><br>
</div>
<div>Is it possible for you to put your input and output on this chat? I tried to change α to 0.04 but it didn't work. My initial guess is atomic rather than restart. Also, I don't think the multiplicity in your input file should be set to 1 because that means
on spin electron. </div>
<div><br>
</div>
<div>Best Regards</div>
<div><br>
</div>
<div>Yike<br>
<br>
</div>
<div class="x_gmail_quote">
<div dir="auto" class="x_gmail_attr">在2022年4月11日星期一 UTC+1 17:58:11<timw...@hotmail.com> 写道：<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
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Hi Yike,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
For me, the scf did converge.</div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Best,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Tim</div>
<div></div>
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<div dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Yike Ye <yike...@gmail.com><br>
<b>Sent:</b> Monday, April 11, 2022 11:55 PM<br>
<b>To:</b> cp2k <cp...@googlegroups.com><br>
<b>Subject:</b> Re: [CP2K:16837] Energy Fluctuations Without Convergence</font>
<div> </div>
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<div>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>
<div dir="auto">在2022年1月22日星期六 UTC 22:32:29<timw...@hotmail.com> 写道：<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Thomas,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Thanks again! It finally converged after 64 optimization steps with all the criteria being YES.</div>
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<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Best regards,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Xiao Wang</div>
<div>
<div></div>
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<br>
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<div dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Thomas Kühne <tku...@gmail.com><br>
<b>Sent:</b> Thursday, January 20, 2022 9:01 PM<br>
<b>To:</b> 'Dorothea Golze' via cp2k <cp...@googlegroups.com><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">Dear Tim,
<div><br>
</div>
<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>
<blockquote type="cite">
<div>Am 19.01.2022 um 05:27 schrieb timw...@<a href="http://hotmail.com" data-auth="NotApplicable">hotmail.com</a> <timw...@hotmail.com>:</div>
<br>
<div>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>
<div dir="auto">On Sunday, January 16, 2022 at 1:29:44 PM UTC-5 tkuehne wrote:<br>
</div>
<blockquote 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>
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<blockquote type="cite">
<div>Am 14.01.2022 um 22:53 schrieb timw...@<a href="http://hotmail.com/" data-auth="NotApplicable">hotmail.com</a> <timw...@hotmail.com>:</div>
<br>
</blockquote>
</div>
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<div>
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<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>
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