Quantum Espresso

Licensing and Access

Quauntum Espresso is Open Source software so all user have access to the binaries and source.

Running Quantum Espresso

To access the Quantum Espresso (QE) executables you need to load one of the "espresso" modules (usually in your job submission script as in the example below). The default module can be loaded by doing

module load espresso

Once an espresso module has been loaded the QE executables become available. The espresso modules also set the ESPRESSO_PSEUDO environment variable to point at the pseudopotentials included by the QE developers. Unless you explicitly specify an alternative location QE will use these pseudopotentials in your calculations.

An example Quantum Espresso job submission script (using the pw.x executable) is shown below. To run this example you will need to download the input file si.scf.david.in and place it in the same directory as the job script. You will also need to substitute "budget" in the job script with your project code.

#!/bin/bash --login
#
#PBS -N qe_job
#PBS -l select=2
#PBS -l walltime=00:10:00
# Make sure you change "budget" to your budget code
#PBS -A budget
#PBS -q short

# Make sure any symbolic links are resolved to absolute path
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Change to the directory that the job was submitted from
cd $PBS_O_WORKDIR

# Load the Quantum Espresso module
module load espresso

# Make sure temporary files go to the /work filesystem
export TMPDIR=$PBS_O_WORKDIR
export ESPRESSO_TMPDIR=$PBS_O_WORKDIR

# Run the Quantum Espresso executable "pw.x"
aprun -n 48 pw.x -nband 1 -ntg 1 -inp si.scf.david.in > si.scf.david.out

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