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

N. A. W. Holzwarth
Computer Physics Communications (2019)   (local copy)

The projector augmented wave (PAW) formalism of Blöchl [PRB 50 1795 (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, occasionally unphysical results are generated. A source for such occasional anomalous behavior is traced to one contribution present in some codes that use the reformulation of the exchange-correlationterms introduced by Kresse et al. [PRB 59 1758 (1999)]. A remedy is discussed which has been implemented in new versions of the atomic dataset generation program ATOMPAW [CPC 135 329 (2001)].