No, the structures are different. I just want to know whether the lattice vectors are for the primitive cell of MgO or for conventional cell?
Thanks On Mon, Jul 27, 2015 at 11:46 AM, <[email protected]> wrote: > The lattice vectors in Angstrom are > 5.40930 0 0 > 0 5.40930 0 > 0 0 5.40930 > > > > 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 > > > > > ********************************************************* > Dr Zacharias G. Fthenakis > Research Associate > Institute of Electronic Structure and Laser (I.E.S.L.) > Foundation for Research and Technology Hellas (FO.R.T.H.) > Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece > Phone +30 2810 391824 > FAX +30 2810 391305 > webpage: http://esperia.iesl.forth.gr/~fthenak > ********************************************************** > >
