On 06/29/2011 02:29 PM, Paolo Giannozzi wrote: > 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)
From the k path selection function of xcrysden, for specific lattice, you can see two options in the band path selection panel: Primitive Brillouin Zone and Conventional Brillouin Zone. If only one set of unique reciprocal vectors was generated for three real lattice vectors, what is the difference between Primitive Brillouin Zone and Conventional Brillouin Zone? Attached please find the the BZ for Si from within xcrysden, could you please give me some hints? Regards. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China -------------- next part -------------- A non-text attachment was scrubbed... Name: BZ.png Type: image/png Size: 116984 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110629/979a2a6f/attachment-0001.png
