[CP2K-user] [CP2K:21713] Fwd: Need help regarding cp2k

[Kaustubh Pathak]

Thank you very much it worked. I got to know what I need to include in the
input file and will work on it.

On Wed, 30 Jul 2025, 14:38 朱雀, <wanghong.id at gmail.com> wrote:

>
>
> Kaustubh Pathak <kaustubhpathak936 at gmail.com> 于2025年7月30日周三 16:47写道：
>
>> 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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