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 = ( -0.333333333 0.333333333 -0.333333333 ) 1 1 0.05191357 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.333333333 0.333333333 -0.333333333 ) 1 1 0.05191357 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.333333333 0.333333333 0.333333333 ) 1 1 0.05191357 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.333333333 0.333333333 0.333333333 ) 1 1 0.05191357 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.333333333 -0.333333333 0.333333333 ) 1 1 0.05191357 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.333333333 -0.333333333 -0.333333333 ) 1 1 0.05191357 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.333333333 -0.333333333 -0.333333333 ) 1 1 0.05191357 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.333333333 -0.333333333 0.333333333 ) 1 1 0.05191357 0.00000000 0.01678759 0.00000000 -0.01678759 0.00000000 0.01678759 0.00000000 0.05191357 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 -0.01678759 0.00000000 0.05191357 0.00000000 Diagonalizing the dynamical matrix q = ( -0.333333333 0.333333333 -0.333333333 ) ************************************************************************** freq ( 1) = 1.418827 [THz] = 47.326965 [cm-1] ( 0.500350 0.000000 0.808957 0.000000 0.308607 0.000000 ) freq ( 2) = 1.418827 [THz] = 47.326965 [cm-1] ( -0.645226 0.000000 0.110703 0.000000 0.755929 0.000000 ) freq ( 3) = 2.213449 [THz] = 73.832726 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) **************************************************************************