Dynamical matrix file 1 1 2 9.2700000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Pb ' 188851.24696980685 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.666666667 0.000000000 ) 1 1 0.04512315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10524774 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04512315 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.666666667 0.000000000 0.000000000 ) 1 1 0.10524774 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04512315 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04512315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.666666667 0.000000000 ) 1 1 0.04512315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10524774 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04512315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.666666667 ) 1 1 0.04512315 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04512315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10524774 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.666666667 ) 1 1 0.04512315 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04512315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10524774 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.666666667 0.000000000 0.000000000 ) 1 1 0.10524774 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04512315 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04512315 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.666666667 0.000000000 ) ************************************************************************** freq ( 1) = 1.608107 [THz] = 53.640661 [cm-1] ( -0.755355 0.000000 0.000000 0.000000 0.655316 -0.000000 ) freq ( 2) = 1.608107 [THz] = 53.640661 [cm-1] ( 0.655316 0.000000 0.000000 0.000000 0.755355 0.000000 ) freq ( 3) = 2.455961 [THz] = 81.922048 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) **************************************************************************