We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves transferability of the resulting pseudopotential and presents a better starting point for the designed nonlocal pseudopotential approach [Phys. Rev. B 59, 12 471 (1999)]. We present calculations for the gold atom as an example of this approach.

• Received 28 September 1999

DOI:https://doi.org/10.1103/PhysRevB.62.2311