<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear wien2k users,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br>
I want to dope an element Y into the inverse spinel structure
AB2O4. It has spacegroup 227 Fd-3m. However, Wien2k led me to
use spacegroup 74 Imma with B lattice for this structure, because
it requires use of non-equivalent atoms. To dope element Y in
place of element A, for example A1-xYxB2O4 with different values of x , I use
supercell input 1, 1, and 1 for number of cells in x, y, and z
direction, and shift of atoms (0, 0, 0). Since my the starting
lattice is B, so I used a target lattice of B. Then, I split
element A having one non-equivalent position into two
non-equivalent positions (for element A and Y) using StructGen.
Finally, after running sgroup, it gives me a structure with
spacegroup 12 C2/m having CXZ lattice. Does someone know if this
is the correct procedure? Is it correct to use B as the target
lattice, or should the P lattice be used to split the 4e site for
spacegroup 51 Pmma having P lattice?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ??<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Thanks in advance for your response.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style:
normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Mohamed Ouaissa<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div></div></body></html>