[Wien] Rhombohedral to hexagonal problem

[liuzw03 at st.lzu.edu.cn]

The unit of a,b,c were changed to bohr(atom unit,a.u.) which were in unit of A.You
could see in the UG that 1 a.u.=0.529177A.


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Shu Miao <shu at its.caltech.edu>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Rhombohedral to hexagonal problem
>
>Hello all,
> My sample has rhombohedral structure (#166_R-3m). Using StructGen, I set
> a=b=2.816A, c=14.049A, alpha=beta=90, and gamma=120. These are lattice
> parameters in the hexagonal setting. However, after running x sgroup, the
> parameters change to a=b=5.32147, c=26.54877, while the angles are same. I
> cannon figure out how these numbers come out. Who can help? Thanks
> 
> Shu
> 
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