[CP2K-user] [CP2K:21707] Fwd: Need help regarding cp2k

[Kaustubh Pathak]

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.

On Wed, 30 Jul 2025, 13:59 朱雀, <wanghong.id at gmail.com> wrote:

> 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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>>>> .
>>>>
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