Procedures are presented for the accurate calculation of the total energy of a solid within the framework of the local-density approximation. The starting point is a self-consistent band calculation using a basis of localized orbitals. The method is applied to study the total energy of metallic lithium as a function of lattice spacing. Good results are obtained for the cohesive energy, equilibrium lattice constant, and bulk modulus. A transition to a magnetically ordered state is predicted for large lattice spacings.

• Received 17 June 1982

DOI:https://doi.org/10.1103/PhysRevB.27.631