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 = ( 0.375000000 0.125000000 0.625000000 ) 1 1 0.09131829 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 -0.375000000 ) 1 1 0.13935912 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.375000000 0.125000000 ) 1 1 0.13935912 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.625000000 -0.375000000 ) 1 1 0.09711775 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 0.625000000 ) 1 1 0.09711775 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.625000000 0.125000000 ) 1 1 0.09131829 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 0.625000000 ) 1 1 0.09711775 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 0.625000000 ) 1 1 0.09711775 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 0.375000000 ) 1 1 0.13935912 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.125000000 -0.375000000 ) 1 1 0.13935912 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 -0.375000000 ) 1 1 0.13935912 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 0.375000000 ) 1 1 0.13935912 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.625000000 0.125000000 ) 1 1 0.09131829 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.625000000 -0.125000000 ) 1 1 0.09131829 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.625000000 -0.125000000 ) 1 1 0.09131829 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.625000000 0.125000000 ) 1 1 0.09131829 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.625000000 0.375000000 ) 1 1 0.09711775 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 0.625000000 ) 1 1 0.09131829 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 -0.375000000 ) 1 1 0.09711775 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 0.375000000 ) 1 1 0.09711775 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.375000000 0.125000000 ) 1 1 0.13935912 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.375000000 -0.125000000 ) 1 1 0.13935912 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 -0.625000000 ) 1 1 0.09131829 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.375000000 -0.125000000 ) 1 1 0.13935912 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 -0.625000000 ) 1 1 0.09131829 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.125000000 -0.625000000 ) 1 1 0.09131829 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 0.625000000 ) 1 1 0.09131829 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 0.625000000 ) 1 1 0.09131829 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 -0.625000000 ) 1 1 0.09131829 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 0.625000000 ) 1 1 0.09711775 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 -0.625000000 ) 1 1 0.09711775 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 -0.625000000 ) 1 1 0.09711775 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 -0.625000000 ) 1 1 0.09711775 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 0.375000000 ) 1 1 0.13935912 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.125000000 0.375000000 ) 1 1 0.13935912 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 -0.375000000 ) 1 1 0.13935912 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.625000000 -0.125000000 ) 1 1 0.09131829 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 -0.625000000 ) 1 1 0.09711775 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.09131829 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.625000000 0.125000000 ) 1 1 0.09131829 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 0.13935912 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.625000000 -0.125000000 ) 1 1 0.09131829 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.13935912 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 -0.375000000 ) 1 1 0.09711775 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 0.04992492 0.00000000 0.02151841 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 0.375000000 ) 1 1 0.09711775 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 -0.04992492 0.00000000 0.02151841 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.625000000 0.375000000 ) 1 1 0.09711775 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 0.13935912 0.00000000 0.04992492 0.00000000 -0.02151841 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.625000000 -0.375000000 ) 1 1 0.09711775 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 0.13935912 0.00000000 -0.04992492 0.00000000 -0.02151841 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.375000000 -0.125000000 ) 1 1 0.13935912 0.00000000 0.04992492 0.00000000 0.01718249 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 0.02151841 0.00000000 0.01718249 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.375000000 0.125000000 ) 1 1 0.13935912 0.00000000 -0.04992492 0.00000000 -0.01718249 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 0.02151841 0.00000000 -0.01718249 0.00000000 0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.375000000 -0.125000000 ) 1 1 0.13935912 0.00000000 0.04992492 0.00000000 -0.01718249 0.00000000 0.04992492 0.00000000 0.09131829 0.00000000 -0.02151841 0.00000000 -0.01718249 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.375000000 0.125000000 ) 1 1 0.13935912 0.00000000 -0.04992492 0.00000000 0.01718249 0.00000000 -0.04992492 0.00000000 0.09131829 0.00000000 -0.02151841 0.00000000 0.01718249 0.00000000 -0.02151841 0.00000000 0.09711775 0.00000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.125000000 0.625000000 ) ************************************************************************** freq ( 1) = 5.030187 [THz] = 167.788984 [cm-1] ( 0.847734 0.000000 -0.259822 0.000000 -0.462428 0.000000 ) freq ( 2) = 6.337134 [THz] = 211.384021 [cm-1] ( -0.065352 0.000000 -0.916332 0.000000 0.395050 0.000000 ) freq ( 3) = 8.877469 [THz] = 296.120496 [cm-1] ( 0.526380 0.000000 0.304676 0.000000 0.793786 0.000000 ) **************************************************************************