sci@gentoo.org sci-physics@gentoo.org Gentoo Physics Project Hloupy.Honza@centrum.cz Honza Macháček An utility for Projectors Augmented Waves dataset generation. PAW calculations require, for each atomic species, a set of basis (partial-waves) and projectors functions plus some additional atomic data stored in a PAW dataset. A PAW dataset has to be generated in order to reproduce atomic behavior as accurately as possible while requiring minimal CPU and memory resources in executing the DFT code for the crystal simulations. These two constraints are conflicting. The 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). 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. http://users.wfu.edu/natalie/papers/pwpaw/man.html Enable support for libxc, an exchange-correlation potentials library Patch the sources to plot functions all over the space considered, not just up to the matching radius plus 50 grid points. May be useless or even harmful.