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.
The guide shows how to:
prepare a QE job submission script and
submit and run a QE job.
module spider quantum Versions: QuantumESPRESSO/6.5-intel-2020a QuantumESPRESSO/6.6-foss-2020b QuantumESPRESSO/6.6-intel-2020a QuantumESPRESSO/6.7-foss-2020b QuantumESPRESSO/6.7-intel-2020a QuantumESPRESSO/7.1-foss-2022a QuantumESPRESSO/7.1-intel-2022a
Running a Quantum ESPRESSO job
This example assumes you have the QE input file
scf.in in the same directory as the submission script.
An example submission script would look as follows - create a file named
#!/bin/bash #SBATCH --nodes=1 #SBATCH --ntasks-per-node=48 #SBATCH --mem-per-cpu=8000 #SBATCH --partition=short #SBATCH --time=12:00:00 #SBATCH --job-name=QE-Test module purge module load QuantumESPRESSO/6.7-foss-2020b mpirun pw.x < scf.in > scf.out
To launch into execution, issue the command: