Dynamical matrix file 1 1 2 7.6282169 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7656527287 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 0.375000000 ) 1 1 0.03568944 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 -0.125000000 ) 1 1 0.07869340 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 -0.125000000 ) 1 1 0.03568944 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 0.375000000 ) 1 1 0.03568944 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 0.375000000 ) 1 1 0.03568944 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.125000000 0.125000000 ) 1 1 0.07869340 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 -0.125000000 ) 1 1 0.07869340 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 -0.125000000 ) 1 1 0.07869340 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 0.125000000 ) 1 1 0.07869340 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 -0.125000000 ) 1 1 0.03568944 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 0.125000000 ) 1 1 0.03568944 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 0.125000000 ) 1 1 0.03568944 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 -0.125000000 ) 1 1 0.03568944 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 0.125000000 ) 1 1 0.03568944 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 0.375000000 ) 1 1 0.03568944 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 -0.125000000 ) 1 1 0.03568944 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 0.125000000 ) 1 1 0.03568944 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.125000000 -0.125000000 ) 1 1 0.07869340 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 0.03568944 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 0.125000000 ) 1 1 0.07869340 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 -0.375000000 ) 1 1 0.03568944 0.00000000 0.00764110 0.00000000 0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 0.125000000 ) 1 1 0.07869340 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 0.03568944 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 -0.375000000 ) 1 1 0.03568944 0.00000000 -0.00764110 0.00000000 0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 -0.375000000 ) 1 1 0.03568944 0.00000000 -0.00764110 0.00000000 -0.01793443 0.00000000 -0.00764110 0.00000000 0.03568944 0.00000000 0.01793443 0.00000000 -0.01793443 0.00000000 0.01793443 0.00000000 0.07869340 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 -0.375000000 ) 1 1 0.03568944 0.00000000 0.00764110 0.00000000 -0.01793443 0.00000000 0.00764110 0.00000000 0.03568944 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 -0.01793443 0.00000000 0.07869340 0.00000000 Diagonalizing the dynamical matrix q = ( 0.125000000 -0.125000000 0.375000000 ) ************************************************************************** freq ( 1) = 3.513521 [THz] = 117.198450 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.639394 [THz] = 121.397100 [cm-1] ( -0.626874 0.000000 0.626874 0.000000 0.462665 0.000000 ) freq ( 3) = 6.360884 [THz] = 212.176265 [cm-1] ( 0.327154 0.000000 -0.327154 0.000000 0.886533 0.000000 ) **************************************************************************