ABINIT

Description

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.

User instructions

ABINIT is installed as a module and can be added to the environment using

$ module load abinit/8.4.3

and similarly for other versions.

Documentation is available at the ABINIT website and at $ABINIT_ROOT/share/doc.

Source

http://www.abinit.org

License

GNU General Public License (v3).

Admin notes

module purge
module load intel/2017.4.196 mkl/2017.4.196 openmpi/2.1.1 fftw/3.3.6
mkdir build-843-intel2017ompi211
../abinit-8.4.3/configure \
  --prefix=/common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/abinit/abinit-8.4.3 \
  --enable-mpi \
  --with-linalg-flavor=mkl \
  --with-fft-flavor=fftw3 \
  --with-dft-flavor="libxc+atompaw+wannier90" \
  FC=mpif90 CC=mpicc CXX=mpicxx
make -j4
make install