SELF-CONSISTENT SPLINE AUGMENTED-PLANE-WAVE CALCULATION - GROUND-STATE PROPERTIES OF CU

The self-consistent generalization of the spline augmented-plane-wave method within a full-potential density-functional framework is present ed. The band-structure scheme properly accounts for the k-dependent sp lit-up of the radial wave functions R(l) into R(lm) in the case-of an arbitrary potential. As an application we investigate ground-state and related properties of bulk Cu. Full-potential effects turn out to pla y a minor role. Surprisingly, the absolute value of the equilibrium to tal energy is found 1.305 Ry below the former result of Moruzzi et al. , although the same exchange-correlation potential is employed. The ca lculated equilibrium values of the lattice constant, bulk modulus, and form factors agree quite satisfactorily with experimental results, wh ile the band energies characteristically deviate from photoemission da ta. Whenever possible, we compare our results to experimental and prev ious theoretical data.