The ABINIT Users Mailing List ( CLOSED )

[Katalin Gaal-Nagy <katalin.gaal-nagy@physik.uni-regensburg.de>]

Dear Stephen,

I am not an expert, but ...

> # Definition of the atoms
> spgroup 63    # determine conventional unit cell
> spgaxor 4    # value from the ABINIT space groups table for 63 B m m b
> spgorig 1    # value from the ABINIT space groups table for 63 B m m b
> brvltt 6     # value from the ABINIT space groups table for 63 B m m b
> natrd 4         # number of atoms in the asymmetric cell
> natom 20         # number of atoms in the primitive unit cell
> typat  1 2 3 4   # Pb Bi Cl O
> xred      # Reduced coordinates of atoms
> 0           0.25        0.385
> 0           0.25        0.09
> 0           0.25        0.75
> 0.25        0           0

... these are 4 atoms, if I count correctly, not 5. There is one missing.
Maybe it helps.

Best wishes,
Katalin