[Pw_forum] Structuring CELL_PARAMETER

[Omamuyovwi Akemu]

Dear QE users,
I apologize if the question seem trivial. I have searched the pw-forum archive for a solution but did not get any.
I want to set up the input of a BCC material using ibrav= 0When I set ibrav=3, the structure looks okay from xcrysden
&SYSTEM
  ibrav       = 3,
  celldm(1)   = 6.475745143,
  nat         = 1,
  ntyp        = 1,


But with ibav=0 and the CELL_PARAMETER card included, the structure looks different (not BCC).
&SYSTEM
  ibrav       = 0,
  celldm(1)   = 6.475745143,
  nat         = 1,
  ntyp        = 1,
.....CELL_PARAMETERS
  0.500000   0.500000   0.500000
 -0.500000   0.500000   0.500000
 -0.500000  -0.500000   0.500000


However, I noticed that with ibrav=0 andCELL_PARAMETERS
1.0   0.0   0.0
0.0   1.0   0.0
0.0   0.0   1.0
using the vectors of a simple cubic material and ntyp =2 at  atomic postions 0,0,0 and 1/2,1/2,1/2, the structure is seen as BCC from xcrysden. 

I desire to use ibrav=0 and the lattice vectors of a BCC crystal. 
I will sincerely appreciate any comment that can help me proceed with my calculation.
Thank you.
Jolayemi Omamuyovwi RItaResearch Student
University of BeninNigeria.
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