Quantum Espresso

General Information

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale

Usage on Vilje

Load the espresso module to use Quantum Espresso on Vilje, e.g.:

$ module load espresso/5.1.1

Sample Quantum Espresso Job Script

#!/bin/bash
###################################################
#
#  Quantum Espresso test job
#
###################################################
#
#PBS -N espresso
#PBS -A nn1234k
#PBS -l select=4:ncpus=32:mpiprocs=16
#PBS -l walltime=01:00:00

module load intelcomp/15.0.1 mpt/2.10 espresso/5.1.1

# Create (if necessary) the working directory
w=/work/$PBS_O_LOGNAME/espresso
if [ ! -d $w ]; then mkdir -p $w; fi

cp $PBS_O_WORKDIR/test.in $w
cd $w
ln -fs $PBS_O_WORKDIR/small/pseudopotentials.d .
mkdir -p out

mpiexec_mpt pw.x < test.in

Test case: Example 4 from the source code distribution

This is an example in which the Born effective charge for Pb in perovskite PbTiO3 is calculated.

See the README file for a detailed description of this test case.

1. Unpack the test case files

   $ tar xf /sw/sdev/Modules/espresso/share/example04.tar

2. Replace nn1234k with your project account number in the run.pbs job script, and submit the job to the queuing system

   $ qsub run.pbs

3. When the job has finished, check the output file and compare with the output in the reference directory.

Further Information

• See the Quantum Espresso Documentation web page