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 Blöchl 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.  2001 Elsevier Science B.V. All rights reserved. PACS: 71.15.Ap; 71.15.Hx; 71.15.Mb; 71.15.Nc; 71.15.Pd; 2.70.c; 7.05.Tp