Re: [Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?

2014-11-05 Thread Peter Blaha
Let me first start out, that something like this can happen in general. You mix the concepts of a pure "bravais lattice" (a,a,c,90,90,120 =HEXAGONAL) with the concept of space groups. Take the simplest case, a "cubic" cell (a=b=c, angles=90), but put into this "cubic box" a couple of different a

[Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?

2014-11-04 Thread Martin Gmitra
Dear Wien2k users, I am wondering why sgroup transfers input hexagonal system (see attachment or below a part of the slab that reduces symmetry in Wien2k) within initialization process to monoclinic B-base centered one while symmetry finds 6 symmetry operations for the original hexagonal system. I