As the limitations of the plane-wave basis set are creating practical problems it is important to find alternatives without these limitations. In this paper basis sets constructed from numerical atomic-type orbitals are investigated for silicon, carbon, and aluminum. Modest basis sets are found to give accuracies comparable to those found from typical plane-wave simulations for a wide range of coordinations and mechanical properties.

• Received 15 November 1999

DOI:https://doi.org/10.1103/PhysRevB.62.4899