Information about software packages installed on the ICHEC systems.
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.
ABINIT is available under the GNU General Public License.
Job Submission Example
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=24
#PBS -l walltime=00:10:00
module load abinit/intel/7.6.1
mpiexec abinit < MyInputFile > MyOutputFile
To use a version of ABINIT load the relevant environment module:
Further information can be obtained at www.abinit.org/about/.