Fanhao Jia

README

phonopy -d --dim "2 2 1" --pa auto -c POSCAR-unitcell
phonopy -f vasprun.xml-{001..074}
phonopy -c POSCAR-unitcell -p band.conf
phonopy-bandplot  --gnuplot band.yaml > phonon.dat

DFPT:
mv SPOSCAR POSCAR
phonopy --fc vasprun.xml
phonopy -c POSCAR-unitcell -p band.conf --readfc

band.conf

DIM = 2 2 1
EIGENVECTORS = .TRUE.
#QPOINTS = 0 0 0
BAND = 0.0 0.0 0.0  0.0 0.5 0.0  0.5 0.5 0.0  0.0 0.0 0.0
#IRREPS = 1/3 1/3 0
#SHOW_IRREPS = .TRUE.


#for DFPT:
FORCE_CONSTANTS = READ