Pwpaw

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PWPAW A Projector Augmented Wave (PAW) code for electronic structure calculation. It is a free software package, distributed under the copyleft GNU General Public License. It is a plane wave implementation of the projector augmented wave (PAW) method developed by Peter E 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.[1]

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  1. ^ Project augmented wave, www.wfu.edu, undated (accessed 21 January 2007)