SCF loop can not converge with using hybrid functional
lejia... at 163.com
Tue Oct 27 22:07:43 CET 2015
Hi, every cp2k user
I am trying to use a hybrid functional (PBE0) to calculate a metallic/water
system, only single point energy needed. However, I find the the SCF loop
can not converge, even after 200 steps. Does anyone know how to adjust the
parameter to make the SCF converge faster? Is that helpful to set up a
bigger CUTOFF_RADIUS value in the input below?
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