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 **********************************************************
