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Quantum ESPRESSO is an integrated suite for quantum chemistry methods of electronic-structure calculation and materials modelling at the nanoscale. It is based on density-functional theory, plane waves basis sets, and pseudopotentials.

Quantum ESPRESSO is available as a module on Apocrita. Currently only an MPI build is available.


To run the default installed version of Quantum ESPRESSO, simply load the qe module:

module load qe

Using ${TMPDIR}

${TMPDIR} is set by the scheduler to a local node disk which is significantly faster than using GPFS. Quantum Espresso has high I/O usage so it will benefit from using the local storage for temporary space.

This can be done by setting the ESPRESSO_TMPDIR variable to ${TMPDIR}.

Example job

Parallel job

Here is an example job running on 96 cores across 2 ddy nodes with MPI:

#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0

module load qe

mpirun -np ${NSLOTS} pw.x <