This variable sets an extrapolation of the density matrix to the new set of coordinates in a relaxation process, after an SCF cycle ends. It is hopefully a better starting, than just using the DM from the previous step at the end of the SCF cycle. It is independent of variable cell or relaxation method, so its use is entirely your choice.
Marcos On Mon, Jul 25, 2011 at 6:43 AM, Hongyi Zhao <[email protected]> wrote: > Hi all, > > When I do the VariableCell Structural relaxation optimization, I noted > there has a optiion named as DM.AllowExtrapolation. > > Could someone please give me some hints on the set of the option? I mean, > for a VariableCell Structural relaxation, should I always set the > DM.AllowExtrapolation to true? > > Regards > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493 >
