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 -0.375000000 1.125000000 ) 1 1 0.11862815 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.125000000 -0.375000000 -0.375000000 ) 1 1 0.14746294 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 1.125000000 -0.375000000 ) 1 1 0.11862815 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 1.125000000 ) 1 1 0.11862815 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 1.125000000 ) 1 1 0.11862815 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.125000000 0.375000000 0.375000000 ) 1 1 0.14746294 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.125000000 0.375000000 -0.375000000 ) 1 1 0.14746294 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.125000000 -0.375000000 -0.375000000 ) 1 1 0.14746294 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.125000000 -0.375000000 0.375000000 ) 1 1 0.14746294 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 1.125000000 -0.375000000 ) 1 1 0.11862815 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -1.125000000 0.375000000 ) 1 1 0.11862815 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 1.125000000 0.375000000 ) 1 1 0.11862815 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -1.125000000 -0.375000000 ) 1 1 0.11862815 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 1.125000000 0.375000000 ) 1 1 0.11862815 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 1.125000000 ) 1 1 0.11862815 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -1.125000000 -0.375000000 ) 1 1 0.11862815 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -1.125000000 0.375000000 ) 1 1 0.11862815 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.125000000 0.375000000 -0.375000000 ) 1 1 0.14746294 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.11862815 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.125000000 -0.375000000 0.375000000 ) 1 1 0.14746294 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 -1.125000000 ) 1 1 0.11862815 0.00000000 0.05333798 0.00000000 -0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.125000000 0.375000000 0.375000000 ) 1 1 0.14746294 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.11862815 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 -1.125000000 ) 1 1 0.11862815 0.00000000 -0.05333798 0.00000000 -0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 -1.125000000 ) 1 1 0.11862815 0.00000000 -0.05333798 0.00000000 0.01761319 0.00000000 -0.05333798 0.00000000 0.11862815 0.00000000 -0.01761319 0.00000000 0.01761319 0.00000000 -0.01761319 0.00000000 0.14746294 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 -1.125000000 ) 1 1 0.11862815 0.00000000 0.05333798 0.00000000 0.01761319 0.00000000 0.05333798 0.00000000 0.11862815 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.01761319 0.00000000 0.14746294 0.00000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 1.125000000 ) ************************************************************************** freq ( 1) = 5.360594 [THz] = 178.810164 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.620846 [THz] = 254.204053 [cm-1] ( -0.373711 0.000000 0.373711 0.000000 -0.848929 0.000000 ) freq ( 3) = 9.083616 [THz] = 302.996807 [cm-1] ( -0.600283 0.000000 0.600283 0.000000 0.528508 0.000000 ) **************************************************************************