On Feb 15, 2012, at 23:43 , Shela Aboud wrote: > Representation 1 1 mode ?A_1 D_1 S_1 > ? > mode #1 > (0.00000 0.00000) > (0.00000 0.00000) > (-1.00000 0.00000) > (0.00000 0.00000) > (0.00000 0.00000) > (0.00000 0.00000) > (0.00000 0.00000) > > the rest of the 6 modes are identical with the "-1" cycled through > each of the real (x,y,z) components of atom 1 and atom 2. Does > someone know what this means?
it means that the 6 irreps used in the calculation are displacement patterns in which only one of the following components is nonzero: - atom 1 along x - atom 1 along y - atom 1 along z - atom 2 along x - atom 2 along y - atom 2 along z The code calculates the linear response to each of the above-mentioned displacements. 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
