Hi all. I am calculating the band structure of ZnS unit cell. I am following an exercise for MgO given on SIESTA webpage. The attached Image shows the lattice vectors for MgO. Can anybody explain to me in which format the lattice vectors are written here? When I do my calculations for the ZnS, the results look very odd. I am sure that I am writing the lattice vectors wrong.
[image: Inline image 3] (Lattice Vectors for MgO) The lattice vectors for ZnS designed in materials studio are: LatticeConstant 5.40930 Ang %block LatticeVectors 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 %endblock LatticeVectors Thanks
