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 presented. The band-structure scheme properly accounts for the k-dependent split-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 play a minor role. Surprisingly, the absolute value of the equilibrium total energy is found 1.305 Ry below the former result of Moruzzi et al., although the same exchange-correlation potential is employed. The calculated equilibrium values of the lattice constant, bulk modulus, and form factors agree quite satisfactorily with experimental results, while the band energies characteristically deviate from photoemission data. Whenever possible, we compare our results to experimental and previous theoretical data.