[CP2K-user] Difficulty in geometry convergence for a single H2O molecule with the SCCS module

Ivan Clayson i.g.c... at gmail.com
Sun Jan 13 10:23:13 CET 2019


Hello,

I have been trying to get the SCCS module to successfully converge to a 
final geometry but I am having difficulty in converging both the energy of 
the structures and the energy gradient during a geometry optimisation of a 
single molecule of water in a large fixed box.
I've lowed the EPS_SCCS tolerance and changed my geometry minimiser but I 
haven't been able to successfully converge my structure to within the my 
tolerances (about half the default geo-opt values). I've also been using 
the Fattebert-Gygi model and attempts with the Anderussi approach have also 
not been successfully. Are they any recommendation that anyone has that I 
can do to aid my structural convergence?
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