[CP2K-user] [CP2K:21714] Fwd: Need help regarding cp2k

[Que Zhu]

We welcome any questions you may have.

Kaustubh Pathak <kaustubhpathak936 at gmail.com> 于 2025年7月30日周三 17:53写道：

> 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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>>>>> <
>>>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer
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>>>>> <
>>>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer
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>>>>> <
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>>>>> <
>>>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com?utm_medium=email&utm_source=footer
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>>>>> .
>>>>>
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