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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