YOu can find the lattice definitions in the UG (struct file description) or check SRC_nn/dirlat.f for the definition of the lattices.
mlalic at oi.com.br schrieb: > Dear WIEN2k users, > I am calculating optical properties of alpha-spodumene with monoclinic > structure (space group C2/c no. 15). As expected, the dielectric tensor > is > not diagonal but have 4 non-zero components (eps_xx, eps_yy, eps_zz and > eps_xy). My doubts refer to the question in which coordinate system > this > tensor is calculated. > Firstly I thought it was the global coordinate system (a_1, a_2, a_3), > composed of primitive vectors and defined in program by Bravais matrix. > But this system is not orthogonal, and when I diagonalize the tensor the > new eigenvectors appear to be not orthogonal also, and they should be. > Thus I concluded that the dielectric tensor should have been calculated > in > Cartesian system, but I do not know how it is defined (oriented). > In conclusion, I have 2 questions. > 1. What is the coordinate system in which the dielectric tensor > is > calculated in WIEN2k? > 2. How this system is oriented with respect to the directions of > the three > crystallographic axes a, b, c of monoclinic lattice? > The issue does not depend on concrete data in STRUCT file, thus I do not > provide them. Any help will be appreciated very much. > Sincerely, > Dr Milan Lalic > Physics Department, Federal University of Sergipe > Sao Cristovao - Brazil > > -------------------------------------------------------------------------------- > Na Oi Internet voc? ganha ou ganha. Al?m de acesso gr?tis com > qualidade, voc? pode ter contas ilimitadas de email com 1 giga cada uma, > suporte gr?tis e muito mais. Baixe gr?tis o Discador Oi em > http://www.oi.com.br/discador e comece a ganhar. > > Agora, se o seu neg?cio ? voar alto na internet, > assine Oi Internet Banda Larga e ganhe o modem gr?tis. Clique em > http://www.oi.com.br/bandalarga e aproveite essa moleza! > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------