[Wien] supercell

[Mohamed ouaissa]

Dear wien2k users,

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?

What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ??


Thanks in advance for your response.

Mohamed Ouaissa
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