Robust mixing in self-consistent linearized augmented planewave calculations

Abstract

Abstract We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay’s direct inversion in the iterative subspace is complemented with the Kerker preconditioner and further improvements to achieve smooth convergence, avoiding charge sloshing and noise in the exchange–correlation potential. As the Kerker preconditioner was originally designed for the planewave basis, we have adapted it to the FP-LAPW method and implemented in the exciting code. Applications to the 2 × 2 Au(111) surface with a vacancy and to the Pd(111) surface demonstrate that this approach and our implementation work reliably with both density and potential mixing.