1. setup [download] a POSCAR file
2. run the program in your working directory that contains POSCAR file
   python  ~/poscar2qe/poscar2qe.py 
3. cp scf.in_ scf.in 
4. mpirun -np 8  pw.x <scf.in > scf.out


1. setup [download] a POSCAR file
2. run the program in your working directory that contains POSCAR file
   python  ~/poscar2qe/poscar2qe.py 
3. cp vc-relax.in_   vc-relax.in
4. mpirun -np 8 pw.x < vc-relax.in > vc-relax.out
5. python qeout2poscar.py 
6. cp vc-relax.in_   vc-relax.in
7. mpirun -np 8 pw.x < vc-relax.in > vc-relax.out
8. python qeout2poscar.py 



phonopy --tolerance 0.01 --symmetry  -c  POSCAR

python  /home/ihlee/csa_vasp/poscar2qe/poscar2qe.py 

python  /home/ihlee/csa_vasp/poscar2qe/qeout2poscar.py 


cat QEIRREPS.pbs
#!/bin/bash
#SBATCH --partition=g1
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
##
#SBATCH -J "QEIRREPS"
#SBATCH -o STDOUT.%j.out
#SBATCH -e STDERR.%j.err
#SBATCH -t 10-24:00:00  # The job can take at most 10 days 24 wall-clock hours.

## don't touch
. /etc/profile.d/TMI.sh
##

if false; then
cp POSCAR    POSCAR__
/TGM/Apps/PYTHON/3.6.8_intel_2019.0.075/bin/phonopy --tolerance 0.01 --symmetry -c POSCAR >/dev/null
sleep 0.1
head -n 1 POSCAR >z1
sed -e 1d PPOSCAR >>z1
rm BPOSCAR PPOSCAR
mv z1 POSCAR
sleep 0.1
fi

dirname='rlxallz4.save'
if [ -d "$dirname" ]; then
    rm -rf  "$dirname"
fi

/TGM/Apps/PYTHON/3.6.8_intel_2019.0.075/bin/python    /home/ihlee/qe/poscar2qe.py
sleep 0.1
if false;then
cp vc-relax.in_    vc-relax.in
mpirun -genv I_MPI_DEBUG 5 -np $SLURM_NTASKS /TGM/Apps/QE/6.5/bin/pw.x <vc-relax.in > vc-relax.out
sleep 0.1
/TGM/Apps/PYTHON/3.6.8_intel_2019.0.075/bin/python   /home/ihlee/qe/qeout2poscar.py
sleep 0.1
cp vc-relax.in_    vc-relax.in
mpirun -genv I_MPI_DEBUG 5 -np $SLURM_NTASKS /TGM/Apps/QE/6.5/bin/pw.x <vc-relax.in > vc-relax.out
sleep 0.1
/TGM/Apps/PYTHON/3.6.8_intel_2019.0.075/bin/python   /home/ihlee/qe/qeout2poscar.py
sleep 0.1
cp vc-relax.in_    vc-relax.in
mpirun -genv I_MPI_DEBUG 5 -np $SLURM_NTASKS /TGM/Apps/QE/6.5/bin/pw.x <vc-relax.in > vc-relax.out
sleep 0.1
/TGM/Apps/PYTHON/3.6.8_intel_2019.0.075/bin/python   /home/ihlee/qe/qeout2poscar.py
fi

if true;then
dirname='rlxallz4.save'
if [ -d "$dirname" ]; then
    rm -rf  "$dirname"
fi
dirname='dir-wfn'
if [ -d "$dirname" ]; then
    rm -rf  "$dirname"
fi
dirname='output'
if [ -d "$dirname" ]; then
    rm -rf  "$dirname"
fi
cp scf.in_    scf.in
mpirun -genv I_MPI_DEBUG 5 -np $SLURM_NTASKS /TGM/Apps/QE/6.3/bin/pw.x <scf.in > scf.out
sleep 0.1
cp rep.in_    rep.in
mpirun -genv I_MPI_DEBUG 5 -np $SLURM_NTASKS /TGM/Apps/QE/6.3/bin/pw.x <rep.in > rep.out
sleep 0.1
mkdir dir-wfn
mkdir output
sleep 0.1
/TGM/Apps/QE/6.3/bin/qe2respack     rlxallz4.save
sleep 0.1
int000=$( awk '/number of electrons/{printf("%.0f\n", $5)}' scf.out)
/TGM/Apps/QE/6.3/bin/qeirreps  .  $int000     > qeirreps.log
fi