Strange behavior with Max_SCF of GEO_OPT and ENERGY runtype
Natalie Austin
natalie... at gmail.com
Sat Nov 21 00:08:39 UTC 2015
Hello,
I've noticed for a few RUN_TYPE GEO_OPT calculations even though the SCF
did not converge (reached MAX_SCF=500 iteration set), since the convergence
criteria was met the geometry optimization was complete. I've worked with
Turbomole and Gaussian and in those programs if the SCF doesn't converge
within the MAX_SCF iteration I've set, the calculation will terminate
without continuing the optimization.
I find it strange that even if the SCF has failed CP2K gives an output that
represents what you'd see in a normal termination. I found this to be the
case for a few RUN TYPE ENERGY calculations as well. Would anyone be able
to explain why this is the case? I've attached an example input and output.
Thanks,
Natalie
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