[xcrysden] Wigner-Seitz cell

xcrysden@democritos.it xcrysden@democritos.it
Wed, 04 Jul 2007 20:22:29 +0700


Hi!

I have tried to visualize Wigner-Seitz cell of bcc structure (Fe) but
I've got the wrong cubic shape of one. I wonder because Wigner-Seitz=20
cell of bcc lattice must has truncated octahedron shape. What did I do
wrong?

=3D=3D=3D=3D
 DIM-GROUP
 3   6
 PRIMVEC
    2.8700000000    0.000000000    0.0000000000
    0.0000000000    2.870000000    0.0000000000
    0.0000000000    0.000000000    2.8700000000
 CONVVEC
    2.870000    0.000000    0.000000
    0.000000    2.870000    0.000000
    0.000000    0.000000    2.870000
 PRIMCOORD
 2 1
 26     0.0000000000     0.0000000000     0.0000000000
 26     1.4350000000     1.4350000000     1.4350000000
=3D=3D=3D

Thanks in advance,
Pavel