[CP2K-user] [CP2K:19264] Slab dipole correction prevents SCF convergence

Diego López diegolopal at gmail.com
Wed Sep 20 16:18:39 UTC 2023

Dear CP2K users,

I have been trying to study the adsorption of an organic molecule in a 3 
layer Au(111) surface, but when I introduce the SURFACE_DIPOLE_CORRECTION 
the SCF is not converging... Without the slab correction the calculation 
converges in 40 cycles. What could I do to improve this situation. Thank 
you in advanced.

Best regards,

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