1. Create vasp_rundef.sh

#!/bin/bash
# Run VASP locally using 30 cores
nohup mpirun -np 30 /opt/vasp/vasp.6.5.0/bin/vasp_std > vasp.out 2>&1 &

2. phonopydispfc2fc3.sh: generate displacements

#!/bin/bash
source /data/phonopy/phonopy_env/bin/activate
phonopy -d --dim="2 2 2" -c POSCAR
deactivate

3. phonopyprepfc2fc3.sh: setup displacement folders

#!/bin/bash
P=$PWD  # current working directory (store POSCAR-x here)

for i in $(ls POSCAR-0* | sed 's/POSCAR-//'); do
  mkdir disp-$i
  cd disp-$i
  cp ../POSCAR-$i POSCAR
  cp ../INCAR .
  cp ../KPOINTS .
  cp ../POTCAR .
  cp ../vasp_rundef.sh .
  cd ..
done

4. submitdispxxxfc2fc3.sh: launch all VASP jobs

#!/bin/bash
for i in $(ls POSCAR-0* | sed 's/POSCAR-//'); do
  cd disp-$i
  bash vasp_rundef.sh
  echo "Running VASP in disp-$i"
  cd ..
done

5. phonopycollectfc2fc3.sh: collect forces

#!/bin/bash
source /data/phonopy/phonopy_env/bin/activate
phonopy -f disp-*/vasprun.xml
deactivate

6. mesh.conf (phonon dispersion/DOS config)

ATOM_NAME = UC2
DIM = 2 2 2
MP = 50 50 50

7. DOS.sh: generate phonon DOS

#!/bin/bash
source /data/phonopy/phonopy_env/bin/activate
phonopy -p mesh.conf
deactivate

8. PDOS.sh: projected DOS
pdossum.conf

ATOM_NAME = UC2
DIM = 2 2 2
MP = 50 50 50
PDOS = 1 2 3 4, 5 6 7 8 9 10 11 12

Script:

#!/bin/bash
source /data/phonopy/phonopy_env/bin/activate
phonopy -p pdossum.conf
deactivate


chmod +x phonopydispfc2fc3.sh
./phonopydispfc2fc3.sh
chmod +x phonopyprepfc2fc3.sh
./phonopyprepfc2fc3.sh
chmod +x submitdispxxxfc2fc3.sh   # wait for all jobs to finish
./submitdispxxxfc2fc3.sh
chmod +x phonopycollectfc2fc3.sh
./phonopycollectfc2fc3.sh
chmod +x DOS.sh
./DOS.sh
chmod +x PDOS.sh
./PDOS.sh