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 ?