<div dir="ltr"><div dir="ltr">sorry,I can not open the geom.cell file.Can you find me the cif file and output file ,such log or cp2k.out?</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr"><a href="mailto:yaoca...@gmail.com">yaoca...@gmail.com</a> <<a href="mailto:yaocanglang@gmail.com">yaocanglang@gmail.com</a>> 于2025年8月13日周三 15:30写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear cp2k developers and users:</div><div>I find that when I was calculating a large system, in this example, 744 atoms, the scf convergence always failed, no matter how I tried with cutoff, minimizer ...</div><div>However, when I use a smaller system (same elements but fewer atoms), the convergence is fine.</div><div>My input file and geometry file are pasted below.</div><div>Please help me if you have any experience with similar problems, thank you!<img alt="convergence.png" width="566px" height="436px" src="cid:32ab87d3-8d27-4f90-bb80-e22ddef13efb"></div>
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