Note on narval 64 processors nodes are used to run these jobs while 48 processors nodes are for GPU users only! Exemplary batch job for using phonopy on narval to create supercells: phonpydispfc2fc3QE.sh #!/bin/bash -l #SBATCH --job-name=QE_ThN #SBATCH --account=rrg-szpunarb-ad #SBATCH --nodes=1 #SBATCH --tasks-per-node=1 #SBATCH --mem=0 #SBATCH --time=1:00:00 # Load the modules: module load StdEnv/2020 scipy-stack source ~/phonopy_env/bin/activate #generate displacements phonopy --qe -d --dim="2 2 2" --pa="F" -c ThN.in Two supercell were created and phonopy_disp.yaml slurm-10362680.out phonpyprepfc2fc3QE.sh #To copy the header to the created supercells for i in $( seq 2 ); do n=$(printf %03d $i); cat header.in supercell-$n.in >|ThN-$n; done #To make seperate directories for the inputs (supercells) in order to run corresponding scf calculations mkdir disp-{001..002} #Copy the ThN-xxxxx files to created subdirectories above for i in $( seq 2); do n=$(printf %03d $i); cp ThN-$n disp-$n/ThN.in; done Created: disp-001 disp-002 with ThN.in in it slurm-10365086.out Submit jobs in subdirectories jobscfforarraysubmitt.sh #SBATCH --array=01-02 i=$(printf %03d $SLURM_ARRAY_TASK_ID) cd disp-$i srun pw.x < ThN.in > ThN.out Two runs completed in disp dir: slurm-10366648_1.out slurm-10366648_2.out Create FORCE_SETS in phonopy phonpycollectfc2QE.sh phonopy -f disp-{001..002}/ThN.out slurm-10372984.out created: FORCE_SETS To calculate phonond using mesh.conf DOS.sh slurm-10373306.out phonopy -p mesh.conf mesh.conf: ATOM_NAME = Th N DIM = 2 2 2 MP = 50 50 50 Phonons DOS stored in: total_dos.dat