[CP2K-user] [CP2K:21731] Fwd: Need help regarding cp2k

[Kaustubh Pathak]

After adding methane to the Mo2C + KCl system the SCF is not converging for
many steps in the MD run. I tried adding outer SCF loop but it only
increases the simulation time and the convergence issue remained. Even I
changed the mixing parameter (alpha) but it didn't worked. Please let me
know what changes should I make in the SCF loop.

On Wed, 30 Jul 2025, 15:30 Que Zhu, <wanghong.id at gmail.com> wrote:

> 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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>>>>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com?utm_medium=email&utm_source=footer
>>>>>> >.
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>>>>>>
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