General information:

This code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, is described in the publication A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Computer Physics Communications 135 329-347 (2001) -- (local copy) -- With the help of several collaborators at Wake Forest University as well as several international collaborators, the code has been continually updated and adapted for use with various electronic structure codes including abinit, quantum-espresso, socorro, and pwpaw.


We strongly encourage extensive testing of the datasets before using them on your research projects. Feedback on the code and on the atomic datasets is appreciated. Contact: Additional information on PAW datasets is available on the abinit website.
Thanks to Sina Zolghadr (with help from Eric Chapman) for the webpage design.