8、Quantum Espresso

#!/bin/bash
#SBATCH -J qe
#SBATCH -N 1
#SBATCH --ntasks-per-node=32
#SBATCH -p wzhctest
#SBATCH -o %j.out
#SBATCH -e %j.err

module purge
module use /public/software/modules
module load compiler/intel/2017.5.239
module load mpi/hpcx/intel-2017.5.239
module load apps/quantum_espresso/6.5/hpcx-intel2017

mpirun  pw.x < scf.in      #scf.in改为您的输入文件名#