I am very ew to Materials Studio(R). Although I have tried using it for a year, I am desperately losing my way since there is no guidance available.

I would like to ask how to make the doped system to calculated band structure?

Which one is correct? If none is correct, please tell me the right approah.

(Geometry optimization is omitted.)

(A):

[Create structure] ==> [Supercell to 2x2x2] ==> [Substitution of Elements]

>> However, the created brillouin zone paths are not equivalent to those of the primitive ones. Also the first brillouin zone is literally cubic.

(B)

[Create structure] ==> [Primitive conversion] ==> [Supercell to 2x2x2] ==> [Substitute of Elements]

>> The brillouin zone paths are not identical to those of pure primitive 1x1x1 cell even though the first brillouin zone is consistent to the FCC's.

Lastly, do I need to make P1 structure???

Please help me through this... I really appreciate all helps, in advance.