Hello,

Does anyone know if a geometry, obtained from an optimisation via an
electron smearing SCF procedure (Smearq=0.01 option), is reliable? Are
additional calculations without the electron smearing (Smearq=0.0 option)
necessary or not? I only need to have a correct geometry, but no energies.

                        Thanks,
                                Ewald Pauwels
                                University of Ghent
                                Belgium.
Received on 2000-09-26 15:03:43