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Old 11-01-2010, 02:14 PM
Yann Pouillon
 
Default Bug#602093: ITP: atompaw -- PAW atomic dataset generator

Package: wnpp
Severity: wishlist
Owner: Yann Pouillon <yann.pouillon@gmail.com>

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* Package name : atompaw
Version : 3.0
Upstream Author : Marc Torrent <marc.torrent@cea.fr>
* URL : http://www.wfu.edu/~natalie/papers/pwpaw/man.html
* License : GPL
Programming Lang: Fortran 90
Description : PAW atomic dataset generator

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. It 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 and ABINIT
codes. Additional data files are also produced which can be used to
help evaluate the accuracy and efficiency of the generated functions.

This package will be part of the Debian Science nanoscale-physics
metapackage.


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