[Pw_forum] Atomic position for Ni-Al alloy with BCC structure

[Michael Mehl]

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