xatom.GaAs.cub8 | atom.config file 10.6826 |a0 2.0 0. 0. 1 |real space v(1), and kshif(1) 0.0 2.0 0. 1 |real space v(2), and kshif(2) 0.0 0.0 2.0 1 |real space v(3), and kshif(3) ------------------------------------ v(1),v(2),v(3) xa0 must be lattice vectors of AL(3,3) in atom.config The reciprocal lattice grid of v(1),v(2),v(3) must have higher symm than the system in atom.config kshift(i)=0, no shift in k-space. kshift(i)=1, 0.5 reciprocal space shift. See the directory of Kpt_gen for more explanations.