Dear Dorna Foroughpour, If you need an antiferromagnetic calculation, I would start making the structure in w2web llike this: The number of space group 216 F-43m instead of primitive lattice P. Then you give your atoms as A: 0,0,0 B: 1/4, 1/4, 1/4 Initialize this zinc blende structure and then simply run x supercell. You need 1 cell in each direction, zero shift and zero vacuums in all directions. Your target lattice type should be P. Then you have zinc blende structure expressed in primitive cubic lattice. Then you can make some atoms as non-nequivalent by adding numbers to them in w2web or your structure file. Hope this helps Tomas
---------------------------------------- Dear users: ?I've ?generated the file ABX2.struct for ABX2 in zinc blende. I specified the number of atoms ?8 in P lattice in the following configuration. ?I'd like to know how can | create a ABX2.struct file in 216??F43m space group (non-magnetic) ??with 3 atoms (A, B, X ) in unit cell. Because I need a specific symmetry ?and supply a symmetry operation/nonprimitive translation as input for Antiferromagnetic calculation. Please guide me. X(0,0,0) (0, 0.5,0.5) (0.5,0,0.5) (0.5,0.5,0) B(0.25,0.75,0.75) (0.75,0.25,0.75) A(0.25,0.25,0.25) (0.75,0.75,0.25) Best Regards Dorna Foroughpour Department of Physics Shiraz University Iran _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien