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?
PBE0 convergence tactics
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schani
PBE0 convergence tactics
Last edited by schani on Thu Sep 09, 2010 8:28 am, edited 1 time in total.
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alex
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PBE0 convergence tactics
Yep, this procedure works well. It also tells that your PBE solution is probably reasonable ...
Cheers,
alex
Cheers,
alex
Last edited by alex on Thu Sep 09, 2010 11:09 am, edited 1 time in total.
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schani
PBE0 convergence tactics
Well, that's nice to hear, thank you Alex 
Last edited by schani on Tue Sep 14, 2010 9:15 am, edited 1 time in total.