[Wien] Re : Supercell problem of Al2O3

[Michael Fischer]

Hello,

you still have a problem, because you did not complete apply the 
correction. Taking eg. the position
(0.30625 0 0.75)
The translations
(2/3,1/3,1/3) +
(1/3,2/3,2/3) +
should lead to:
0.97291667 0.33333333 0.08333333
0.63598333 0.66666667 0.41666667
The corresponding positions you calculated are:
X= 0.97291000 (!) Y=0.33333333 Z=0.08333333
X= 0.63958000 (!) Y=0.66666667 Z=0.41666667
Briefly speaking, you only corrected some of the positions (those where 
the need for correction is obvious), but not all of them!
I have attached a corrected Struct-File and the corresponding output of 
sgroup, arriving in space group 167. Note that I did not adjust the 
RMTs, but used default values.

Greetings
Michael
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