[CP2K-user] [CP2K:21710] Fwd: Need help regarding cp2k

[Kaustubh Pathak]

This is the structure file. Thanks for your help.

On Wed, 30 Jul 2025 at 14:11, 朱雀 <wanghong.id at gmail.com> wrote:

> Okay, please give me your structure file so I can write your input file.
>
> Jürg Hutter <hutter at chem.uzh.ch> 于 2025年7月30日周三 16:39写道：
>
>> Hi
>>
>> then try with a (much) smaller test system and work you way up to your
>> actual system.
>> Maybe this way you can see which part of the input/system causes the
>> problem.
>>
>> 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 10:34 AM
>> To: cp2k at googlegroups.com
>> Subject: Re: [CP2K:21707] Fwd: Need help regarding cp2k
>>
>> 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<mailto:
>> 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<mailto:
>> 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<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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