phonon dispersion spectra (Finite displacement method)

#much more efficient when using too many cores

mkdir pos
cp POSCAR pos/POSCAR-unitcell
cd pos
phonopy -d --dim="2 2 2" -c POSCAR-unitcell
cd ..

for i in 001 002 003 004 005 006 007 008 009 010;do
mkdir $i
cp pos/POSCAR-$i $i
cp POTCAR $i
cp KPOINTS $i
cp INCAR $i
cd $i
mpirun -n 16 vasp | tee out.vasp
cp vasprun.xml ../xmls/vasprun.xml-$i
cd ..
done
phonopy -f vasprun.xml-*
cat >> band.conf << !
ATOM_NAME = Si
DIM = 2 2 3
BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0
BAND_POINTS = 101
BAND_CONNECTION = .TRUE
!
phonopy -p -s band.conf

#1