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Quantum Espresso

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Available versions of Quantum ESPRESSO in ULHPC

To check available versions of Quantum ESPRESSO at ULHPC type module spider quantum espresso. The following list shows the available versions of Quantum ESPRESSO in ULHPC.

chem/QuantumESPRESSO/6.1-intel-2017a
chem/QuantumESPRESSO/6.1-intel-2018a-maxter500
chem/QuantumESPRESSO/6.1-intel-2018a
chem/QuantumESPRESSO/6.2.1-intel-2018a
chem/QuantumESPRESSO/6.4.1-intel-2019a

Interactive mode

To open an Quantum ESPRESSO in the interactive mode, please follow the following steps:

# From your local computer
$ ssh -X iris-cluster

# Reserve the node for interactive computation
$ salloc -p interactive --time=00:30:00 --ntasks 1 -c 4 --x11  # OR si --x11 [...]

# Load the module quantumespresso and needed environment 
$ module purge
$ module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment) 
$ module load chem/QuantumESPRESSO/6.4.1-intel-2019a

$ pw.x -input example.in

Batch mode

#!/bin/bash -l
#SBATCH -J QuantumESPRESSO
#SBATCH -N 2
#SBATCH -A <project name>
#SBATCH -M --cluster iris 
#SBATCH --ntasks-per-node=28
#SBATCH --time=00:30:00
#SBATCH -p batch

# Load the module quantumespresso and needed environment 
module purge
module load swenv/default-env/devel # Eventually (only relevant on 2019a software environment) 
module load chem/QuantumESPRESSO/6.4.1-intel-2019a

srun -n ${SLURM_NTASKS} pw.x -input example.inp

Additional information

To know more information about Quantum ESPRESSO tutorial and documentation, please refer to Quantum ESPRESSO user manual.

Tip

If you find some issues with the instructions above, please report it to us using support ticket.


Last update: April 1, 2021