<div dir="ltr"><p>Okay, then you can tell me if you want to calculate whether it is a structural optimization or a single-point energy calculation, and I will write the inp file for you, and also please provide the structural file cif or other</p></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com">kaustubhpathak936@gmail.com</a>> 于2025年7月30日周三 16:24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"><p dir="ltr">The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.</p>
<br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 30 Jul 2025, 13:49 朱雀, <<a href="mailto:wanghong.id@gmail.com" target="_blank">wanghong.id@gmail.com</a>> wrote:<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 dir="ltr"><p>Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.</p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer" target="_blank">kaustubhpathak936@gmail.com</a>> 于2025年7月30日周三 01:40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 dir="auto"><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout. </div>
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