[CP2K-user] [CP2K:22112] Re: Facing geometry optimization issue

[Marcella Iannuzzi]

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.
>

-- 
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/b6064e3b-25a3-4715-876e-8cf6e523ac77n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260220/2a1b797d/attachment.htm>