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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
<maintainer type="project">
<email>sci@gentoo.org</email>
</maintainer>
<maintainer type="project">
<email>sci-physics@gentoo.org</email>
<name>Gentoo Physics Project</name>
</maintainer>
<maintainer type="person">
<email>Hloupy.Honza@centrum.cz</email>
<name>Honza Macháček</name>
</maintainer>
<longdescription lang="en">
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.
</longdescription>
<upstream>
<doc>http://users.wfu.edu/natalie/papers/pwpaw/man.html</doc>
</upstream>
<use>
<flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag>
<flag name="longplot">
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.
</flag>
</use>
</pkgmetadata>
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