Hi all, For a set of lattice vectors used for our supercell, the corresponding reciprocal vectors may have two different forms: reciprocal CONVENTIONAL vectors and reciprocal PRIMITIVE vectors. In this case, the coordinates of K point used in the calculations should reference to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Regards. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
