[CP2K-user] [CP2K:21705] Fwd: Need help regarding cp2k

[Jürg Hutter]

Hi

Why is you output so large? Even with PRINT_LEVEL MEDIUM you shouldn't get a very large output.
How many geometry steps did the system make?
Are the SCF calculations converging (all of them, please check).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kaustubh Pathak <kaustubhpathak936 at gmail.com>
Sent: Wednesday, July 30, 2025 10:24 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:21704] Fwd: Need help regarding cp2k

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.

On Wed, 30 Jul 2025, 13:49 朱雀, <wanghong.id at gmail.com<mailto:wanghong.id at gmail.com>> wrote:

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.

Kaustubh Pathak <kaustubhpathak936 at gmail.com<mailto:kaustubhpathak936 at gmail.com>> 于2025年7月30日周三 01:40写道：
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.

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