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ICHEC Software

Information about software packages installed on the ICHEC systems.

ABINIT

Versions Installed

Stokes: 6.2.2 / 6.12.3

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.

License

ABINIT is available under the GNU General Public License.

Benchmarks

N/A.

Job Submission Example

#!/bin/bash
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyAccountNo
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
module load abinit

cd $PBS_O_WORKDIR
mpiexec abinit < MyInputFile > MyOutputFile

Additional Notes

To use a version of ABINIT load the relevant environment module:

module load abinit

Further information can be obtained at www.abinit.org/about/.

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