Information about software packages installed on the ICHEC systems.
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
LicenseQuantum Espresso is licensed to the public under the terms of the GNU Public License (GPL) Version 2.
Job Submission Example on Fionn
#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 molmodel QuantumESPRESSO/intel/5.1-rev11071
mpirun pw.x < MyInputFile > MyOutputFile
To run Quantum Espresso in parallel one should first load the appropriate module:
Further information can be obtained at http://www.quantum-espresso.org/.