vdw and scf convergence

Jun chen... at gmail.com
Fri Jan 20 06:58:26 UTC 2012

Thanks for the reply, Matt.

As far as I understand, the correction for the D2 potential is
independent of the charge density. I feel for the same geometry both
PBE and PBE+D2 converge to the same charge density (I could be wrong).
Thus, the density for a given geometry can be readily converged with
standard PBE functional, should be equally easy to converge with PBE
+D2. What the D2 vdw correction affects is only the total energy and
therefore the force. My guess is the extrapolation method somehow
doesn't take into account the vdw force.


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