CsCl has the simple cubic structure, so ibrav=1. It's only called "BCC" because the atoms are on the sites of the BCC lattice, so if you replace Al by Ni you'd get a BCC Ni structure.
On 01/07/2012 02:47 PM, Paul Funso wrote: > Dear All, > I am working on BCC NI-Al alloy, which has a CsCl structure with ibrav > = 3 and atomic position 0 0 0 for Ni atom and 0.5 0.5 0.5 for Al atom. > I am using xcrysden to view the structure, I only see Ni atoms and with > no Al atom in the matrix. Can anybody please tell me where I am going > wrong. I have my input file below. > -- Michael Mehl Naval Research Laboratory Washington DC
