Dear Thomas,<div><br></div><div>Thanks for this information!</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6月29日星期二 UTC+10 上午7:27:49<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>you have given the answer to your own question, the observed behavior is a consequence </div><div>of the employed geometry optimizer. LBFGS, is typically faster anyhow, which is not only </div><div>due to the algorithm, but also due to the particular implementation. </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 10.05.2021 um 07:39 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=1625005594541000&usg=AFQjCNEneZPtwrFwkCF0KhYxDzuWAWBIlQ">gmail.com</a> <<a href data-email-masked rel="nofollow">ma...@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,<div><br></div><div>I'm a new user of cp2k 8.1. I'm calculating a P doped Si system (output file attached). The system contains 1000 atoms. The calculation goes well and the SCF converges fairly smoothly. However, different from my previous calculations, I found in this calculation there are many SCF cycles (SCF converged again and again) for each geometry optimization step. In my previous calculations, the basic steps are: SCF ->  OPTIMIZATION STEP 1 -> SCF -> OPTIMIZATION STEP 2 -> SCF -> OPTIMIZATION STEP 3. But in this calculation, the steps are: SCF -> OPTIMIZATION STEP 1 -> SCF (converged) -> SCF (converged) -> SCF (converged) -> SCF (converged) ...... -> OPTIMIZATION STEP 2. I suspect this maybe caused by the different OPTIMISER. In my previous calculations, I used BFGS. But in this calculation I used LBFGS. However, based on the tutorial, LBFGS should be faster in large system calculation but the results are not what I expected. Could someone please provide some suggestions on improving this issue? Thanks</div><div><br></div><div>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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