[CP2K-user] [CP2K:21711] Fwd: Need help regarding cp2k

[朱雀]

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.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com<mailto:
>>> cp2k+unsubscribe at googlegroups.com>.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com
>>> <
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer
>>> >.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com<mailto:
>>> cp2k+unsubscribe at googlegroups.com>.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com
>>> <
>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer
>>> >.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com<mailto:
>>> cp2k+unsubscribe at googlegroups.com>.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com
>>> <
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer
>>> >.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com<mailto:
>>> cp2k+unsubscribe at googlegroups.com>.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com
>>> <
>>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com?utm_medium=email&utm_source=footer
>>> >.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com<mailto:
>>> cp2k+unsubscribe at googlegroups.com>.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com
>>> <
>>> https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com?utm_medium=email&utm_source=footer
>>> >.
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+unsubscribe at googlegroups.com.
>>> To view this discussion visit
>>> https://groups.google.com/d/msgid/cp2k/ZR0P278MB07593D8675B1D2A4B801BDAD9F24A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
>>> .
>>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+unsubscribe at googlegroups.com.
>> To view this discussion visit
>> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvM6jBu4eS_-fwvawpgkH_9UcDOvS8xNcDXgXFF3n6i7Q%40mail.gmail.com
>> <https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvM6jBu4eS_-fwvawpgkH_9UcDOvS8xNcDXgXFF3n6i7Q%40mail.gmail.com?utm_medium=email&utm_source=footer>
>> .
>>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CACgPZ4UG1pea4p2WEA-DC-HyLonKYar4OB_dOb%3Dy797ae2cHYQ%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CACgPZ4UG1pea4p2WEA-DC-HyLonKYar4OB_dOb%3Dy797ae2cHYQ%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUsbPEW_7krrqB%3D52jbxb3ZKrFo9mK%3D3PuHBje1s4A-pUw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250730/00adff57/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Molten_sys.cif
Type: application/octet-stream
Size: 10600 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250730/00adff57/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Explanation.docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 109622 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250730/00adff57/attachment-0001.docx>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: sys.inp
Type: application/octet-stream
Size: 2350 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250730/00adff57/attachment-0003.obj>