<p dir="ltr">Thank you very much it worked. I got to know what I need to include in the input file and will work on it.</p>
<br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Wed, 30 Jul 2025, 14:38 朱雀, <<a href="mailto:wanghong.id@gmail.com">wanghong.id@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com" target="_blank" rel="noreferrer">kaustubhpathak936@gmail.com</a>> 于2025年7月30日周三 16:47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="ltr">This is the structure file. Thanks for your help.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 30 Jul 2025 at 14:11, 朱雀 <<a href="mailto:wanghong.id@gmail.com" target="_blank" rel="noreferrer">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="auto">Okay, please give me your structure file so I can write your input file.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank" rel="noreferrer">hutter@chem.uzh.ch</a>> 于 2025年7月30日周三 16:39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">Hi<br>
<br>
then try with a (much) smaller test system and work you way up to your actual system.<br>
Maybe this way you can see which part of the input/system causes the problem.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a>> on behalf of Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer noreferrer" target="_blank">kaustubhpathak936@gmail.com</a>><br>
Sent: Wednesday, July 30, 2025 10:34 AM<br>
To: <a href="mailto:cp2k@googlegroups.com" rel="noreferrer noreferrer" target="_blank">cp2k@googlegroups.com</a><br>
Subject: Re: [CP2K:21707] Fwd: Need help regarding cp2k<br>
<br>
I have to perform structural optimization of the system. I am not able to figure out why the output is too large because I can't open it to view what iterations it is performing.<br>
<br>
On Wed, 30 Jul 2025, 13:59 朱雀, <<a href="mailto:wanghong.id@gmail.com" rel="noreferrer noreferrer" target="_blank">wanghong.id@gmail.com</a><mailto:<a href="mailto:wanghong.id@gmail.com" rel="noreferrer noreferrer" target="_blank">wanghong.id@gmail.com</a>>> wrote:<br>
<br>
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<br>
<br>
Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer noreferrer" target="_blank">kaustubhpathak936@gmail.com</a><mailto:<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer noreferrer" target="_blank">kaustubhpathak936@gmail.com</a>>> 于2025年7月30日周三 16:24写道：<br>
<br>
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.<br>
<br>
On Wed, 30 Jul 2025, 13:49 朱雀, <<a href="mailto:wanghong.id@gmail.com" rel="noreferrer noreferrer" target="_blank">wanghong.id@gmail.com</a><mailto:<a href="mailto:wanghong.id@gmail.com" rel="noreferrer noreferrer" target="_blank">wanghong.id@gmail.com</a>>> wrote:<br>
<br>
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.<br>
<br>
Kaustubh Pathak <<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer noreferrer" target="_blank">kaustubhpathak936@gmail.com</a><mailto:<a href="mailto:kaustubhpathak936@gmail.com" rel="noreferrer noreferrer" target="_blank">kaustubhpathak936@gmail.com</a>>> 于2025年7月30日周三 01:40写道：<br>
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.<br>
<br>
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