[CP2K-user] Convergence of OT with transition metals

Fabian Ducry fabia... at gmail.com
Thu Mar 19 18:19:06 UTC 2020


A large value of ENERGY_GAP can lead to premature convergence of the SCF 
cycle. While the convergence criterion is met, the energy can still be off. 
Consequently the forces are also not converged (forces tend to converge 
much slower than the energy).
You can easily check this by running the same ENERGY calculation with 
different values of ENERGY_GAP.

Fabian
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