Dear Wien2k users, I have generated a structure of a random alloy of Co-Fe of a fixed composition. I want to input the structure of this alloy in Wien2k with the same lattice vectors and the atomic positions given below
Can in any way we can do it in Wien2k? It is suggested that VASP can do it but I want to make sure how it could be possible in Wien2k. Lattice parameters 4.530000 0.000000 0.000000 0.000000 4.530000 0.000000 0.000000 0.000000 4.530000 -1.000000 0.000000 1.000000 lattice vector -1.000000 1.000000 -1.000000 lattice vector -1.000000 -2.000000 -1.000000 lattice vector Atomic positions -1.500000 0.500000 -0.500000 Co -2.000000 -1.000000 -1.000000 Fe -1.500000 -0.500000 -0.500000 Fe -1.000000 0.000000 0.000000 Co -1.500000 -1.500000 -0.500000 Co -2.000000 0.000000 -1.000000 Co -2.500000 -0.500000 -0.500000 Fe -2.000000 0.000000 0.000000 Co -2.500000 -1.500000 -0.500000 Co -2.000000 -1.000000 0.000000 Co -1.500000 -0.500000 0.500000 Co -3.000000 -1.000000 -1.000000 Co Any suggestions would be very helpful. Regards Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/21ae1d5c/attachment.htm>