[CP2K-user] [CP2K:21706] Fwd: Need help regarding cp2k

[朱雀]

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

Kaustubh Pathak <kaustubhpathak936 at gmail.com> 于2025年7月30日周三 16:24写道：

> 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> 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> 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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