On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote: > For a set of lattice vectors used for our supercell, the corresponding > reciprocal vectors may have two different forms:
no, the three vectors that generate the reciprocal lattice are uniquely determined by the three lattice vectors that generate the lattice: b_i = 2pi (a_j x a_k)/(a_1 . a_2 x a_3) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222