Facing geometry optimization issue

Kaustubh Pathak

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Feb 18, 2026, 4:24:27 AM (3 days ago) Feb 18

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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.

mncl2_mo.cif

sys.inp

Marcella Iannuzzi

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Feb 20, 2026, 3:55:06 AM (yesterday) Feb 20

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Hello ...

It is impossible to provide any help without additional information.

Regards

Marcella

Kaustubh Pathak

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Feb 20, 2026, 4:05:59 AM (yesterday) Feb 20

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

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