Purpose: Electronic structure, materials modelling
Latest version: 6.2.1
License: Free of use
GNU GPL
Website: https://www.quantum-espresso.org/
Quantum ESPRESSO is a suite for electronic structure calculations and simulation of nano-structured materials.
The core of Quantum ESPRESSO are density functional theory (DFT) electronic calculations using plane-wave basis sets and pseudo-potential.
#!/bin/bash #SBATCH -J qe_example #SBATCH -e qe_example.err #SBATCH -o qe_example.out #SBATCH -p std #SBATCH -n 1 #SBATCH -t 00-01:00 module purge module load apps/quantumespresso/6.2.1 ## # Modify the input and output files! INPUT_FILE=qe_example.inp OUTPUT_FILE=qe_example.log export ESPRESSO_PSEUDO=${SCRATCH}/pseudo ## # You don't need to modify nothing more cp -r ${SLURM_SUBMIT_DIR}/{pseudo,${INPUT_FILE}} ${SCRATCH} cd ${SCRATCH} srun pw.x -i qe ${INPUT_FILE} > ${OUTPUT_FILE} cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR}
Sbatch options:
The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.
- -J: Name for the job's allocation.
- -e: Name of the stderr redirection filename.
- -o: Name of the stdout redirection filename.
- -p: Name of the partition (queue) where the job will be submitted.
-n: Number of tasks.
- -c: Number of cores per task.
- -t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.
Software execution information:
The environment variable ESPRESSO_PSEUDO indicates where the pseudo-potentials files are located.
The executable used (pw.x) should change depending on the calculation kind (more info).