Linear augmented-Slater-type-orbital method for electronic-structure calculations. II. bcc, fcc, and hcp W

We have applied the linear augmented-Slater-type-orbital method to study the cohesive energy and structural energy difference for the bcc, fcc, and hcp phases of tungsten at the experimental volume. We have made a careful study of the convergence of the total energy with basis-set size and with the number of special points used in sampling the Brillouin zone. We find that the fcc phase lies 19 millihartrees above the bcc in good agreement with other calculations and the hcp 24 millihartrees above. We present projected densities of states for the bcc and fcc phases.