A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II:: pwpaw for periodic solids in a plane wave basis

The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blochl for electronic structure calculations within the framework of density functional theory In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation. (C) 2001 Elsevier Science B.V. All rights reserved.