README

ATOMPAW
================

The software ATOMPAW generates projector and basis functions which are needed for
performing electronic structure calculations (Density-Functional Theory)
based on the Projector Augmented Wave (PAW) method.

### What does AtomPAW?

The program is applicable to materials throughout the periodic table.
For each element, the user inputs the atomic number, the electronic configuration,
a choice of basis functions, and an augmentation radius.
The program produces output files containing the projector and basis functions
and the corresponding matrix elements in a format which can be read by several
DFT codes (abinit, quantum expresso, gpaw, pwpaw, onetep and all codes that
can read atomic PAW setups in the PAW-XML format).


Most of the relevant information can be found on the
ATOMPAW official website : http://users.wfu.edu/natalie/papers/pwpaw

Many documentation files can be found in the doc directory.
See especially the ~/doc/atompaw-usersguide.pdf file.

### License

See COPYING file