Energy and shape method for determining the valence and bond structures of crystals

Based on Xie's the one-atom self-consistency method for determining the valence and bond (VB) structures of crystal, the energy and shape (ES) method has been brought forward. New progress has been made in the theory. The VB structures are determined with the unity of lattice constant and energy minimization. To take Mg as an example, the ES method is introduced in detail. The VB structures of Na, Mg, Al, Ti, Zr and Hf are determined. The results are more refined and reliable.