#!/bin/bash --login #SBATCH --job-name="TASK_5" #SBATCH --nodes=1 # the number of ranks (total) #SBATCH --ntasks-per-node=12 # the number of ranks per node ##SBATCH --ntasks-per-core=1 # enable this if you want hyperthreading #SBATCH --cpus-per-task=1 # use this for threaded applications #SBATCH --time=00:10:00 #SBATCH --constraint=gpu #SBATCH --account=s904 ##SBATCH --partition=normal #SBATCH --output="c1" module load daint-gpu export CRAY_CUDA_MPS=1 module load QuantumESPRESSO/6.3-CrayIntel-18.08 a=5.43 alat=`echo "${a} / 0.529177" | bc -l` cat >pw.in << EOF &control verbosity='high' calculation='scf' restart_mode='from_scratch' prefix='SI' pseudo_dir = './', outdir='./' wf_collect=.true. / &system ibrav=1 celldm(1)=${alat} nat=8, ntyp=1, ecutwfc = 30, occupations='smearing', degauss=0.001 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.5 / &ions / ATOMIC_SPECIES Si 28.086 Si.pbe-mt_fhi.UPF ATOMIC_POSITIONS crystal Si 0.000000 0.000000 0.000000 Si 0.000000 0.500000 0.500000 Si 0.500000 0.000000 0.500000 Si 0.500000 0.500000 0.000000 Si 0.750000 0.250000 0.750000 Si 0.250000 0.250000 0.250000 Si 0.250000 0.750000 0.750000 Si 0.750000 0.750000 0.250000 K_POINTS automatic 8 8 8 1 1 1 EOF srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread pw.x si.out cat >pwb.in << EOF2 &control verbosity='high' calculation='bands' restart_mode='from_scratch' prefix='SI' pseudo_dir = './', outdir='./' wf_collect=.true. / &system ibrav=1 celldm(1)=${alat} nat=8, ntyp=1, ecutwfc = 30, occupations='smearing', degauss=0.001 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.5 / &ions / ATOMIC_SPECIES Si 28.086 Si.pbe-mt_fhi.UPF ATOMIC_POSITIONS angstrom Si 0.000000 0.000000 0.000000 Si 0.000000 0.500000 0.500000 Si 0.500000 0.000000 0.500000 Si 0.500000 0.500000 0.000000 Si 0.750000 0.250000 0.750000 Si 0.250000 0.250000 0.250000 Si 0.250000 0.750000 0.750000 Si 0.750000 0.750000 0.250000 K_POINTS 100 -0.5000000 0.5000000 0.5000000 1 -0.4888889 0.4888889 0.4888889 1 -0.4777778 0.4777778 0.4777778 1 -0.4666667 0.4666667 0.4666667 1 -0.4555556 0.4555556 0.4555556 1 -0.4444444 0.4444444 0.4444444 1 -0.4333333 0.4333333 0.4333333 1 -0.4222222 0.4222222 0.4222222 1 -0.4111111 0.4111111 0.4111111 1 -0.4000000 0.4000000 0.4000000 1 -0.3888889 0.3888889 0.3888889 1 -0.3777778 0.3777778 0.3777778 1 -0.3666667 0.3666667 0.3666667 1 -0.3555556 0.3555556 0.3555556 1 -0.3444444 0.3444444 0.3444444 1 -0.3333333 0.3333333 0.3333333 1 -0.3222222 0.3222222 0.3222222 1 -0.3111111 0.3111111 0.3111111 1 -0.3000000 0.3000000 0.3000000 1 -0.2888889 0.2888889 0.2888889 1 -0.2777778 0.2777778 0.2777778 1 -0.2666667 0.2666667 0.2666667 1 -0.2555556 0.2555556 0.2555556 1 -0.2444444 0.2444444 0.2444444 1 -0.2333333 0.2333333 0.2333333 1 -0.2222222 0.2222222 0.2222222 1 -0.2111111 0.2111111 0.2111111 1 -0.2000000 0.2000000 0.2000000 1 -0.1888889 0.1888889 0.1888889 1 -0.1777778 0.1777778 0.1777778 1 -0.1666667 0.1666667 0.1666667 1 -0.1555556 0.1555556 0.1555556 1 -0.1444444 0.1444444 0.1444444 1 -0.1333333 0.1333333 0.1333333 1 -0.1222222 0.1222222 0.1222222 1 -0.1111111 0.1111111 0.1111111 1 -0.1000000 0.1000000 0.1000000 1 -0.0888889 0.0888889 0.0888889 1 -0.0777778 0.0777778 0.0777778 1 -0.0666667 0.0666667 0.0666667 1 -0.0555556 0.0555556 0.0555556 1 -0.0444444 0.0444444 0.0444444 1 -0.0333333 0.0333333 0.0333333 1 -0.0222222 0.0222222 0.0222222 1 -0.0111111 0.0111111 0.0111111 1 0.0000000 0.0000000 0.0000000 1 -0.0185185 0.0000000 0.0000000 1 -0.0370370 0.0000000 0.0000000 1 -0.0555556 0.0000000 0.0000000 1 -0.0740741 0.0000000 0.0000000 1 -0.0925926 0.0000000 0.0000000 1 -0.1111111 0.0000000 0.0000000 1 -0.1296296 0.0000000 0.0000000 1 -0.1481481 0.0000000 0.0000000 1 -0.1666667 0.0000000 0.0000000 1 -0.1851852 0.0000000 0.0000000 1 -0.2037037 0.0000000 0.0000000 1 -0.2222222 0.0000000 0.0000000 1 -0.2407407 0.0000000 0.0000000 1 -0.2592593 0.0000000 0.0000000 1 -0.2777778 0.0000000 0.0000000 1 -0.2962963 0.0000000 0.0000000 1 -0.3148148 0.0000000 0.0000000 1 -0.3333333 0.0000000 0.0000000 1 -0.3518519 0.0000000 0.0000000 1 -0.3703704 0.0000000 0.0000000 1 -0.3888889 0.0000000 0.0000000 1 -0.4074074 0.0000000 0.0000000 1 -0.4259259 0.0000000 0.0000000 1 -0.4444444 0.0000000 0.0000000 1 -0.4629630 0.0000000 0.0000000 1 -0.4814815 0.0000000 0.0000000 1 -0.5000000 0.0000000 0.0000000 1 -0.5185185 0.0000000 0.0000000 1 -0.5370370 0.0000000 0.0000000 1 -0.5555556 0.0000000 0.0000000 1 -0.5740741 0.0000000 0.0000000 1 -0.5925926 0.0000000 0.0000000 1 -0.6111111 0.0000000 0.0000000 1 -0.6296296 0.0000000 0.0000000 1 -0.6481481 0.0000000 0.0000000 1 -0.6666667 0.0000000 0.0000000 1 -0.6851852 0.0000000 0.0000000 1 -0.7037037 0.0000000 0.0000000 1 -0.7222222 0.0000000 0.0000000 1 -0.7407407 0.0000000 0.0000000 1 -0.7592593 0.0000000 0.0000000 1 -0.7777778 0.0000000 0.0000000 1 -0.7962963 0.0000000 0.0000000 1 -0.8148148 0.0000000 0.0000000 1 -0.8333333 0.0000000 0.0000000 1 -0.8518519 0.0000000 0.0000000 1 -0.8703704 0.0000000 0.0000000 1 -0.8888889 0.0000000 0.0000000 1 -0.9074074 0.0000000 0.0000000 1 -0.9259259 0.0000000 0.0000000 1 -0.9444444 0.0000000 0.0000000 1 -0.9629630 0.0000000 0.0000000 1 -0.9814815 0.0000000 0.0000000 1 -1.0000000 0.0000000 0.0000000 1 EOF2 srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread pw.x sibands.out