[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,
Diego
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