[CP2K-user] [CP2K:22106] Facing geometry optimization issue

[Kaustubh Pathak]

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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