A Projector Augmented Wave (PAW) code for electronic structure calculations,

• 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 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.

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

Download source code and example files

• atompaw_2.2.tar.gz (0.2mb) Updated version of atompaw code (09/02/07) with examples designated as Version 2.2. This version as a few additional options developed by Marc Torrent with one more example. The tar file contains an "unofficial" version of the Atompaw2abinit (3.2.0) program to prepare input to abinit from either [atom].atomicdata or [atom].[exc].xml outputs of atompaw written by Marc Torrent and Francois Jollet which is also available from the abinit website. Marc Torrent has prepared a manual for the atompaw code (with the new options). General notes on the atompaw, pwpaw, and abinit implementations of PAW are also available. (For some general comments see archive.) Simple gnuplot scripts are available to help analyze some of the outputs of the atompaw program.
• 122106pwpaw.tar.gz (0.4mb) This version of pwpaw is compatibible with the new options in atompaw, reading the new form of the [atom].atomicdata files. In addition, several bugs were fixed.

Some notes on formalism (PDF format)

• Notes on new atompaw implementation. Also presented is a discussion of the relationship between pwpaw and abinit implementations of the PAW equations.
• Notes on crystal symmetry
• Notes on generalized coordinates
• Notes on GGA implementation
• Notes on scalar-relativistic implementation

• Home Page for N. A. W. Holzwarth
• Department of Physics Home Page
• Wake Forest home page