diff --git a/phonoLAMMPS/get.sh b/phonoLAMMPS/get.sh new file mode 100644 index 0000000..873750f --- /dev/null +++ b/phonoLAMMPS/get.sh @@ -0,0 +1,5 @@ +### The script can be used after optimizing structure +rm band.dat +phonolammps in.lammps -c POSCAR --dim 5 5 1 +phonopy --dim="5 5 1" -c POSCAR band.conf +phonopy-bandplot --gnuplot band.yaml > band.dat