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[joukj@hrem.stm.tudelft.nl (Jacob (=Jouk) Jansen)]

aldo@ipicyt.edu.mx wrote at 4-SEP-2003 02:19:22.80

>I have been trying to calculate the electronical properties
>of a hexagonal system but I am running into troubles for the
>group generation...
>
>If I use
>
>rprim 0.5 -0.8660254037844386  0.0# Hexagonal 
>      0.5  0.8660254037844386  0.0
>       0.0                0.0  1.0
>and as reduced coordinates:
>.66666666666   .3333333333333   0.085
>0.000000000    0.000000000000   0.425
>0.000000000    0.000000000000   0.575
>.66666666666   .3333333333333   0.925
>.3333333333333 .66666666666 0.15
>.66666666666  .3333333333333 0.35
>.66666666666 .3333333333333  0.65
>.3333333333333 .66666666666  0.85
>
>
>When I use abinit 3.3.4 it says:
>spgroup= 156  P3 m 1   (=C3v^1)
>if I use abinit 4.0.3 it says:
>spgroup= 187  P-6 m 2   (=D3h^1)
>
>what is the difference between the two version?.. one of them
>should be wrong!

 Both are right. Your atoms are located in both space groups on "special"
positions 0,0,z and 1/3,2/3,z only. These special positions show the same
symmetry in both space groups.

                Jouk


Bush : All votes are equal but some votes are more equal than others.

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