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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