QuantumEspresso
QuantumEspresso. It 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.
Usage
Example script : test-quantum-espresso.sh
#!/bin/bash
#SBATCH --job-name=qe_test
#SBATCH -o qe_out%j.out
#SBATCH -e qe_err%j.err
#SBATCH -N 4
#SBATCH --ntasks-per-node=4
#SBATCH -p thin
export OMP_NUM_THREADS=4
export MKL_NUM_THREADS=4
# loads OpenMPI or MPICH and Quantum Espresso modules
# load one of them
#module load mpich/3.4.3-ucx
module load openmpi4/4.1.4
# load QuantumEspresso module
module load quantum-espresso/7.3.1
# run the application
#mpirun $QE_BIN/./pw.x -i nscf.in > nscf.out
mpirun pw.x -i nscf.in > nscf.out
Submit with :
sbatch --account=your_project_ID test-quantum-espresso.sh
More info :