PBE0 convergence tactics
Posted: Thu Sep 09, 2010 8:28 am
Hi all!
I am doing some PBE0 calculations. These seem to converge very well when I first do A PBE run and then use the obtained charge density and wavefunctions as an initial guess for the PBE0 calculation. Actually, it seems to work a bit too well for my taste. Does anybody know if this is a good thing to do or if I am messing up something here by starting from some high-symmetry point?
I am doing some PBE0 calculations. These seem to converge very well when I first do A PBE run and then use the obtained charge density and wavefunctions as an initial guess for the PBE0 calculation. Actually, it seems to work a bit too well for my taste. Does anybody know if this is a good thing to do or if I am messing up something here by starting from some high-symmetry point?
