An efficient and robust technique for achieving self consistency in electronic structure calculations

Pulay's Residual Metric Minimization (RMM) method is one of the standard te chniques for achieving self consistency in ab initio electronic structure c alculations. We describe a reformulation of Pulay's RMM which guarantees re duction of the residual at each step. The new version avoids the use of emp irical mixing parameters, and is expected to be more robust than the origin al version. We present practical tests of the new method implemented in a s tandard code based on density-functional theory (DFT), pseudopotentials, an d plane-wave basis sets. The tests show improved speed in achieving self co nsistency for a variety of condensed-matter systems. (C) 2000 Elsevier Scie nce B.V. All rights reserved.