[Wien] Supercell structure co-ordinates are different in Wien2k and PHON

[Lyudmila Dobysheva]

On 04.12.2014 01:22, venkatesh chandragiri wrote:
> The initial structure file contains 12
> atoms with a primitive type.Now, I have generated 2x2x2 supercell using
> the same struct file (contains 12 number of atoms) in both Wien2k and
> PHON programs. For Wien2k, depending on the selection of the output
> lattice (FCC, BCC, primitive), the number of atoms would change.
> For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms.

I have a feeling that some misunderstanding exists here: all three 
variants of WIEN2k contain 96 atoms (which is correct),
your SPOSCAR file contains only positions which correspond to iron atoms 
in the FE2VAl.struct file.
No information on the type of atoms is in the SPOSCAR file at all.
Start from this - here is something wrong, and then think about symmetry 
P1 also.

Best wishes
   Lyudmila Dobysheva
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