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 0.625000000 ) 1 1 0.10079717 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.375000000 -0.375000000 ) 1 1 0.12069283 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.625000000 -0.375000000 ) 1 1 0.10079717 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 0.625000000 ) 1 1 0.10079717 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 0.625000000 ) 1 1 0.10079717 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.375000000 0.375000000 ) 1 1 0.12069283 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.375000000 -0.375000000 ) 1 1 0.12069283 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.375000000 -0.375000000 ) 1 1 0.12069283 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.375000000 0.375000000 ) 1 1 0.12069283 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.625000000 -0.375000000 ) 1 1 0.10079717 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.625000000 0.375000000 ) 1 1 0.10079717 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.625000000 0.375000000 ) 1 1 0.10079717 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.625000000 -0.375000000 ) 1 1 0.10079717 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.625000000 0.375000000 ) 1 1 0.10079717 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 0.625000000 ) 1 1 0.10079717 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.625000000 -0.375000000 ) 1 1 0.10079717 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.625000000 0.375000000 ) 1 1 0.10079717 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.375000000 -0.375000000 ) 1 1 0.12069283 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 0.10079717 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.375000000 0.375000000 ) 1 1 0.12069283 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 -0.625000000 ) 1 1 0.10079717 0.00000000 0.05181975 0.00000000 0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.375000000 0.375000000 ) 1 1 0.12069283 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 0.10079717 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 -0.625000000 ) 1 1 0.10079717 0.00000000 -0.05181975 0.00000000 0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 -0.625000000 ) 1 1 0.10079717 0.00000000 -0.05181975 0.00000000 -0.04678848 0.00000000 -0.05181975 0.00000000 0.10079717 0.00000000 0.04678848 0.00000000 -0.04678848 0.00000000 0.04678848 0.00000000 0.12069283 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 -0.625000000 ) 1 1 0.10079717 0.00000000 0.05181975 0.00000000 -0.04678848 0.00000000 0.05181975 0.00000000 0.10079717 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 -0.04678848 0.00000000 0.12069283 0.00000000 Diagonalizing the dynamical matrix q = ( 0.375000000 -0.375000000 0.625000000 ) ************************************************************************** freq ( 1) = 4.642875 [THz] = 154.869625 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 5.494306 [THz] = 183.270317 [cm-1] ( -0.437463 0.000000 0.437463 0.000000 0.785654 0.000000 ) freq ( 3) = 9.492292 [THz] = 316.628773 [cm-1] ( 0.555541 0.000000 -0.555541 0.000000 0.618666 0.000000 ) **************************************************************************