[Wien] LDA+U forces

[Peter Blaha]

> I know that LDA+U forces are not currently implimented. I would be
> interested to know which parts, i.e. forces on the atom(s) with a U or...?

LDA+U has a different formulae for E-tot (additional terms). The force is
-dE/dR, and the corresponding terms are not included.
I'd expect that there should also some surface integrals appear, since U 
is applied only inside the sphere,...


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------