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Quantum Espresso

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General Description

Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, FPMD, and Wannier. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Basic Usage

To load the default version of ESPRESSO:

module load espresso

A sample job script file:

#!/bin/csh
#$ -q long
#$ -pe mpi-24 24
#$ -N EspressoJob

#  Remove first '#' to receive email:
##$ -M YOURADDRESS @ nd.edu
##$ -m be

module load espresso 

mpirun -np $NSLOTS pw.x < test.in > test.out

Useful Options

The espresso modules gives several important environment variables default values:

ESPRESSO_PSEUDO= $EXPRESSO_ROOT/pseudo

ESPRESSO_TMPDIR=$HOME/qe_tmp

If the user has their own repository of Pseudo Potential Files, they may wish to set the value of ESPRESSO_PSEUDO to point to that repository.

If the user's calculations create very large temporary files, they may wish to change the value of ESPRESSO_TMPDIR to point to someplace other than the default location; for instance, a unique directory in /tmp. If you do this, please also be sure to remove the directory at the end of your job script. For example:

#!/bin/csh
#$ -q long
#$ -pe mpi-24 24
#$ -N EspressoJob

#  Remove first '#' to receive email:
##$ -M YOURADDRESS @ nd.edu
##$ -m be

set E_TEMPDIR=/tmp/${USER}/${JOB_ID}

mkdir -p ${E_TEMPDIR}

module load espresso 

setenv ESPRESSO_TMPDIR ${E_TEMPDIR}

mpirun -np $NSLOTS pw.x < test.in > test.out

/bin/rm -rf ${E_TEMPDIR}


Further Information

See the official website: Quantum Espresso