Quantum-Espresso []

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==== Quantum-Espresso ====

[[https://www.quantum-espresso.org/|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.

=== Job Quantum-Espresso (single node) ===

Example script ''slurm-quantum-espresso-script.sh'' to run Quantum-Espresso on 1 node of the ''cpu'' partition using 1 cores and at most 4 GB of memory:

<code bash slurm-qchem-script.sh>
#!/bin/bash

#SBATCH --time=1-00:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --mem=4GB
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --job-name=run_qe
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j

echo "JOB NAME    : $SLURM_JOB_NAME"
echo "PARTITION   : $SLURM_JOB_PARTITION"
echo "MEMORY      : $SLURM_MEM_PER_NODE MB"
echo "HOSTNAME    : $HOSTNAME"

module load qe

export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1

#----------------EDIT BELOW-------------------------------------------------------------------------------------
# INPUT_FILE: input file of qchem simulation
INPUT_FILE=""
# OUTPUT_FILE: output file of qchem simulation
OUTPUT_FILE=""
#--------------------------------------------------------------------------------------------------------------

pw.x < $INPUT_FILE > $OUTPUT_FILE
</code>