Making Script File For Quantum Espresso
When we run our Quantum espresso calculation in a supercomputer, we use a bash script (script.sh) which looks similar to the script given below #!/bin/bash #SBATCH --job-name=ufslab #SBATCH --nodes=3 #SBATCH --tasks-per-node=40 #SBATCH --partition=standard #SBATCH --output=scf_cn65.out #SBATCH --time=72:00:00 module load intel/2018.5.274 module load quantum_espresso_6.4.1 time mpirun -np 128 pw.x <scf.in ZnO (4X4) Supercell If you are a beginner, then you might be wondering about the parameters that you should give like the number of nodes ( nodes ) , tasks per node, number of processors -np for your calculation. So here I am going to share my analysis data for a ZnO 4X4 input file, from where you can have a better understanding of how it's working. Calculation time in second for different script parameter@ZnO_4X4 Here you can see that I have run the calculation in a number of nodes starting from 1 to 16 for the different number