[Wien] Rhombohedral to hexagonal problem

[Peter Blaha]

> 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

Everything is ok! Just a conversion from Ang to atomic units (bohr)

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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