vdw and scf convergence

Jun chen... at gmail.com
Thu Jan 19 04:03:44 CET 2012


Hi all,

I am running a MD simulation with PBE+D2. I found that the scf
convergence is noticeably slower than the one without vdw correction,
i.e. on average 5-6 times more scf steps. I suspect it might be
because the usual extrapolation method doesn't work so well for the
vdw correction. Does anyone see things similar, or just I miss
something?

Thanks,
Jun


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