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.
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.
Many documentation files can be found in the doc directory. See especially the ~/doc/atompaw-usersguide.pdf file.
See COPYING file
If you obtained the sources directly from the git repository, you will first need to generate the configure script by running
./bootstrap.sh
(Not needed if you downloaded the sources from ATOMPAW website)
Then run:
./configure --prefix=PATH/TO/ATOMPAW [options]
make
make install
Most common options (complete list: ./configure --help):
- A
blas/lapacklibrary is required. If not present in a standard directory, use:
--with-linalg-prefix=PATH/TO/LINEAR/ALGEBRA - To link with libxc collection of
exchange-correlation functionals, use:
--enable-libxc --with-libxc-prefix=PATH/TO/LIBXC.