When I use
VASPKIT tool to generate
K-path KPOINTS file for Bandstructure calcualtion of a 4x4x1 supercell of a pure material, it gives a
PRIMCELL.vasp file (which contains the unit cell of that material) and asks me to replace my original supercell with it. BUT, when I use
VASPKIT with a doped supercell structure, the
PRIMCELL.vasp file keeps the structure a supercell and doesn't convert it to a unit cell.
Could you please tell me what the meaning of that file ? and what's the difference between the two procedures ?