Information about software packages installed on the ICHEC systems.
Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.
Octopus is available under the terms of the GNU General Public License.
Job Submission Example
#PBS -l nodes=1:ppn=24
#PBS -l walltime=05:00:00
#PBS -N OctopusJobName
#PBS -A MyProjectName
module load molmodel octopus/intel/4.1.1
mpiexec octopus_mpi > output.log
This job can be submitted using the command
where scriptname.pbs is the filename of the sample PBS script
Further information can be obtained from the Octopus Website here.