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

[Lyudmila Dobysheva]

On 05.12.2014 15:28, Fecher, Gerhard wrote:
 > c)     and make a 1x1x1 supercell with F lattice and afterwards
 > a 2x2x2 supercell with P lattice you will have the cell with
 > 128 inequivalent atoms.

On 05.12.2014 12:20, Lyudmila Dobysheva wrote:> variants of WIEN2k 
contain 96 atoms (which is correct),

Yes, this is wrong in my letter. The wien2k file contains overall 128 
atoms (16x2x2x2), but
 > your SPOSCAR file contains only positions which correspond to iron atoms
 > in the FE2VAl.struct file.
and not all positions of Fe atoms are given there.
Something wrong happened when you made the SPOSCAR file.

Best wishes
   Lyudmila Dobysheva
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