Updated comments on projector augmented wave (PAW) implementations within various electronic structure code packages

Abstract

The projector augmented wave (PAW) formalism of Blöchl (1994) has been implemented in a number of electronic structure code packages and generally has become an important tool for density functional simulations of materials. However, it is occasionally possible to obtain unphysical results. A source for such occasional anomalous behavior is traced to one contribution present in some codes that use the reformulation of the exchange–correlation terms introduced by Kresse et al. (1999). A remedy is discussed which has been implemented in new versions of the atomic dataset generation program ATOMPAW (Holzwarth et al. 2001).