ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - II - IMPLEMENTATION OF THE SELF-CONSISTENT-FIELD SCHEME AND EXAMPLES

The use of symmetry-adapted crystalline orbitals (SACOs) in self-consi stent-field (SCF) schemes for infinite periodic systems is discussed a nd documented with reference to many examples. The symmetry informatio n generated during the SACOs construction is used to illustrate some p articular features of the computational procedure at special points in the brillouin zone (BZ). An example is also given for the description in terms of irreducible representations of the beryllium band structu re. It is shown that the exploitation of point symmetry reduces the co st of the SCF process by more than one order of magnitude in systems w ith a large number of atoms per unit cell and high number of point sym metry operators. (C) 1998 John Wiley & Sons, Inc.