phonon dispersion spectra (Finite displacement method)
#much more efficient when using too many cores
1 mkdir pos 2 cp POSCAR pos/POSCAR-unitcell 3 cd pos 4 phonopy -d --dim="2 2 2" -c POSCAR-unitcell 5 cd .. 6 7 for i in 001 002 003 004 005 006 007 008 009 010;do 8 mkdir $i 9 cp pos/POSCAR-$i $i 10 cp POTCAR $i 11 cp KPOINTS $i 12 cp INCAR $i 13 cd $i 14 mpirun -n 16 vasp | tee out.vasp 15 cp vasprun.xml ../xmls/vasprun.xml-$i 16 cd .. 17 done 18 phonopy -f vasprun.xml-* 19 cat >> band.conf << ! 20 ATOM_NAME = Si 21 DIM = 2 2 3 22 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 23 BAND_POINTS = 101 24 BAND_CONNECTION = .TRUE 25 ! 26 phonopy -p -s band.conf
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