[QE-users] Symmetry Operations in Reciprocal Space

[Lorenzo Paulatto]

> Now I apply the symmetry operation of the point group manually to the 
> list of k points with no symmetry and try to match the output with that 
> of the symmetry reduced k point list generated above.
> 

Did you check if some of the vectors you get are equivalent to each 
other minus a vector of the reciprocal lattice?

I.e. if
   k'=k+G
with
   G = i b1+ j b2 + k b3,
i,j,k are integers, b1, b2, b3 are the basis of the reciprocal lattice, 
than k' and k are equivalent because of reciprocal-space periodic 
boundary conditions.

kind regards


-- 
Lorenzo Paulatto - Paris