optimization of slab+molecule

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Sihem AZIZI

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Apr 29, 2025, 12:35:29 AM4/29/25

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Dear all,

I'm trying to optimize a slab of 3 layers of Ru(111) with an H2 molecule, and I'm getting this error message: OT with ADDED_MOS/=0 not implemented

. Can you help me? Thanks in advance.

slab3H2.inp

Viktor Yu. Kovalskii

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Apr 29, 2025, 2:40:44 AM4/29/25

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Good day, Sihem AZIZI!

Just remove this line from your input file:

ADDED_MOS 10

Or don't use OT.

Best Regards,
Viktor Yu. Kovalskii
vityo...@gmail.com

вт, 29 апр. 2025 г., 11:35 Sihem AZIZI <sihema...@gmail.com>:

Dear all,
I'm trying to optimize a slab of 3 layers of Ru(111) with an H2 molecule, and I'm getting this error message: OT with ADDED_MOS/=0 not implemented

. Can you help me? Thanks in advance.

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