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

[venkatesh chandragiri]

Dear Sir,

I have planned to carry out the Phonon density of states analysis of alloy
with a cubic structure. 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.

In PHON, generation of 2x2x2 supercell gives SPOSCAR file that contained 48
atomic positions. Hence, I decided to use BCC output super cell stuct file
generated from Wien2k for Force calculation. But, the generated positional
co-ordinates are not matches with the PHON one for some of the atoms.
Please, have a look of the both structure files attached to this mail. Now,
I was stuck with which structure file have to use for Force minimization.
Hence, kindly guide me to proceed further.

thanking you and looking forward to your reply

Sincerely,
Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics
IIT Madras
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141204/a8875af6/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fe2VAl.struct
Type: application/octet-stream
Size: 15430 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141204/a8875af6/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SPOSCAR
Type: application/octet-stream
Size: 3167 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141204/a8875af6/attachment-0003.obj>