Ce clusters convergence issue

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L Heidarizadeh

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Mar 3, 2026, 11:55:10 AM (2 days ago) Mar 3
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  Dear CP2K developers/users,
 I am running an MD simulation for Ce cluster and I see the SCF converges normally for the first few MD steps, but after a few steps it exits/leaves the SCF loop. Could you please help me understand what typically causes this behavior in MD and what settings are recommended to keep SCF stable throughout?

I attached my input and the output. Thank you for your help!

Best regards, 

Layla

ceo2_pbe_plus_u.inp
out_ceo2.log
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