- Part I:
*atompaw*for generating atom-centered functions and Part I manuscript pdf - PartII:
*pwpaw*for periodic solids in a plane wave basis. Part II manuscript pdf

A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews

*Computer Physics Communications* **135** 329-347, 348-376 (2001)

The computer program *atompaw* generates projector and basis
functions which are needed for performing electronic structure
calculations based on the projector augmented wave (PAW) method.
The program is applicable to materials throughout the periodic
table. For each element, the user inputs the atomic number, the
electronic configuration, a choice of basis functions, and an
augmentation radius. The program produces an output file
containing the projector and basis functions and the corresponding
matrix elements in a form which can be read be the *pwpaw*
PAW code. Additional data files are also produced which can be
used to help
evaluate the accuracy and efficiency of the generated functions.

The *pwpaw* code is a plane wave implementation of the
Projector Augmented Wave (PAW) method developed by Blöochl 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.

Link to articles on Elsevier web site: Part I Part II

Link to software download and atomic datasets