[Wien] problem with supercell

[Stefaan Cottenier]

> SC> Can you construct a unit cell for the small, regular cell?
>     Yes, I constructed a unit cell - 2 inequivalent atoms, space group
>     Pm-3m and there was 48 symmetry operations.
>     After that in a new session I took 16 atoms Fe1,...Fe8, Al1,...Al8;
>     And the same space group P m-3m.

That's probably where it goes wrong. Make a P-structfile (without giving
space group information), and put all Fe atoms and all Al atoms at the same
inequivalent position (you just have 2 inequivalent positions then). Then,
before doing anything else, remove the atom at the place where you want the
vacancy. Then initialize, and accept the new structures produced by nn
and/or sgroup. Most likely you will have much less than 15 or 16 ineq. pos.

Because you added a number after each atom name (Fe3, Al5,...), the program
is forced to consider each of them as an inequivalent atom.

Stefaan