Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one ofthe most widely used mixing schemes for accelerating the self-consistentsolution of electronic structure problems. In this work, we propose a simplegeneralization of DIIS in which Pulay extrapolation is performed at periodicintervals rather than on every self-consistent field iteration, and linearmixing is performed on all other iterations. We demonstrate through numericaltests on a wide variety of materials systems in the framework of densityfunctional theory that the proposed generalization of Pulay's methodsignificantly improves its robustness and efficiency.
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