[CP2K-user] [CP2K:22113] Re: Facing geometry optimization issue

[Kaustubh Pathak]

Hello, I have attached the input and cif file in the above mail. Is there
any other additional information that needs to be specified?

On Fri, 20 Feb 2026, 14:25 Marcella Iannuzzi, <marci.akira at gmail.com> wrote:

> Hello ...
>
> It is impossible to provide any help without additional information.
> Regards
> Marcella
>
>
> On Wednesday, February 18, 2026 at 10:24:27 AM UTC+1 kaustubh... at gmail.com
> wrote:
>
>> I am working on a Mo2C + MnCl2 system where the slab has Mo at the
>> topmost layer above which there is MnCl2 salt. I am not able to get an
>> optimized structure even after using the bfgs algorithm. I am attaching the
>> input and cif file below please guide me regarding this issue. The same
>> algorithm worked when the top layer had carbon atoms which were removed in
>> this particular case.
>>
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