I have never worked on phonopy, but I think it must be INCAR. INCAR is input file for vasp.

Hi. After your procedure finished you should create FORCE_CONSTANTS file by command

phonopy --fc vasprun.xml

and you will see in your folder new file with name FORCE_CONSTANTS

Then create a new file with name band.conf and write into that file next rows (this file is input file for phonopy, which contains configuration tags (like INCAR for VASP))

************************************

FORCE_CONSTANTS=READ

DIM = 1 1 1

BAND = 0 0 0 1/2 0 0 0 0 0 0 1/2 0

0 0 0 0 0 1/2

*************************************

BAND tag shows the point in Brillouin Zone. 0 0 0 is a Г-point, next 3 number is another point and so on. (write points that you need with this tag)

And after creating band.conf use command

phonopy -p -s band.conf

You will obtain the phonon dispersion curves in pdf format.

After creating FORCE_CONSTANTS file if you want to plot BANDS then,

make another file like the following(depends upon you choice of tags) and name it band.conf,

ATOM_NAME = Ga As

DIM = 2 2 2

#PRIMITIVE_AXIS = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0

BAND = 0 0 0 1/2 0 1/2 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2

BAND_LABELS = $\Gamma$ X K $\Gamma$ L

BAND_POINTS = 100

FORCE_CONSTANTS = READ

In order to generate band.yaml file run the following command,

phonopy --dim="2 2 2" -c POSCAR-unitcell band.conf

it'll generate a band.yaml file

Now run the following command to generate the bands

bandplot band.yaml

Enjoy!

Thank you for the responses, but I still have an issue, The BAND and BAND_LABELS tags are arbitrary or they follow the kpath in the BZ?

They should follow the k-path.@Bonaventure Dusabe