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[c.gross@physik.uni-frankfurt.de]

Dear Masayoshi,

Thanks for your reply. Maybe I misunderstood your reply, but I could not fix 
my problem so far.

First: You are right, multiplicity of the site (0,0,0) is 2. To be complete, 
the Wyckoff positions of the three atoms in the asymmetric unit are: Mg:4f, 
Zn1:2a, Zn2:6h. This sums up two 12 atoms per unit cell (4 formula units 
MgZn2 per unit cell, Z=4). The abinit Tutorial describes natom as 'total 
number of atoms in unit cell', but if I try "natom 12 typat 1 2 2" instead of 
the original "natom 3 typat 1 2 2", ABINIS stops with an error, saying that 
it now expects 12 entries in the typat list. I am still unsure, whether I 
have to specify all 12 (partially equivalent) positions in the unit cell (I 
thought the 'Symmetry analyser' does this for me) or just the 3 positions in 
the asymmetric unit ? Could you be a bit more specific why the original lines 
"natom 3 typat 1 2 2" look strange to you ? 

Second: Komura & Tokunaga have just chosen some other, but equivalent, 
positions for their asymmetric unit (with some minor differences in the free 
coordinates). However, if I retry with their data, I end up with the same 
ABINIS warnings as in my first posting (see below).

Thanks again,
Christoph