Dynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.18586170 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.23732949 -0.00000000 0.00000000 0.02011881 0.00000000 -0.00000000 0.00000000 -0.02011881 0.23732949 -0.00000000 1 2 -0.00000000 0.00000000 -0.08425179 0.08425179 -0.08425179 -0.08425179 -0.07575969 0.07575969 0.00000000 0.00000000 0.00000000 0.00000000 -0.07575969 -0.07575969 0.00000000 0.00000000 -0.00000000 0.00000000 2 1 -0.00000000 -0.00000000 -0.07575969 -0.07575969 -0.07575969 0.07575969 -0.08425179 -0.08425179 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.08425179 0.08425179 -0.00000000 -0.00000000 -0.00000000 0.00000000 2 2 0.22894965 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.24876979 0.00000000 -0.00000000 0.02423431 0.00000000 -0.00000000 -0.00000000 -0.02423431 0.24876979 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.18586170 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.23732949 0.00000000 -0.00000000 -0.02011881 0.00000000 -0.00000000 0.00000000 0.02011881 0.23732949 0.00000000 1 2 -0.00000000 0.00000000 -0.08425179 -0.08425179 -0.08425179 0.08425179 -0.07575969 -0.07575969 0.00000000 0.00000000 0.00000000 0.00000000 -0.07575969 0.07575969 0.00000000 0.00000000 -0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.07575969 0.07575969 -0.07575969 -0.07575969 -0.08425179 0.08425179 0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425179 -0.08425179 -0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.22894965 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.24876979 0.00000000 -0.00000000 -0.02423431 -0.00000000 -0.00000000 0.00000000 0.02423431 0.24876979 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.23732949 0.00000000 -0.00000000 -0.02011881 0.00000000 0.00000000 -0.00000000 0.02011881 0.23732949 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.18586170 0.00000000 1 2 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.07575969 -0.07575969 -0.00000000 0.00000000 0.00000000 0.00000000 -0.07575969 0.07575969 -0.08425179 -0.08425179 -0.08425179 0.08425179 -0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 0.00000000 0.00000000 -0.08425179 0.08425179 -0.00000000 0.00000000 0.00000000 0.00000000 -0.08425179 -0.08425179 -0.07575969 0.07575969 -0.07575969 -0.07575969 0.00000000 0.00000000 2 2 0.24876979 0.00000000 0.00000000 -0.02423431 0.00000000 0.00000000 0.00000000 0.02423431 0.24876979 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.22894965 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.23732949 0.00000000 0.00000000 0.02011881 0.00000000 0.00000000 -0.00000000 -0.02011881 0.23732949 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.18586170 0.00000000 1 2 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.07575969 0.07575969 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.07575969 -0.07575969 -0.08425179 0.08425179 -0.08425179 -0.08425179 -0.00000000 0.00000000 2 1 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425179 -0.08425179 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425179 0.08425179 -0.07575969 -0.07575969 -0.07575969 0.07575969 -0.00000000 0.00000000 2 2 0.24876979 0.00000000 0.00000000 0.02423431 0.00000000 0.00000000 0.00000000 -0.02423431 0.24876979 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.22894965 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.23732949 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02011881 0.00000000 0.00000000 0.18586170 -0.00000000 0.00000000 0.00000000 0.00000000 0.02011881 0.00000000 0.00000000 0.23732949 -0.00000000 1 2 0.00000000 0.00000000 -0.07575969 -0.07575969 0.00000000 -0.00000000 -0.08425179 -0.08425179 0.00000000 0.00000000 -0.08425179 0.08425179 0.00000000 0.00000000 -0.07575969 0.07575969 0.00000000 -0.00000000 2 1 0.00000000 0.00000000 -0.08425179 0.08425179 0.00000000 0.00000000 -0.07575969 0.07575969 0.00000000 0.00000000 -0.07575969 -0.07575969 0.00000000 0.00000000 -0.08425179 -0.08425179 0.00000000 0.00000000 2 2 0.24876979 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423431 -0.00000000 -0.00000000 0.22894965 0.00000000 0.00000000 -0.00000000 0.00000000 0.02423431 0.00000000 -0.00000000 0.24876979 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 1.000000000 ) 1 1 0.23732949 -0.00000000 0.00000000 0.00000000 0.00000000 0.02011881 0.00000000 0.00000000 0.18586170 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02011881 0.00000000 0.00000000 0.23732949 -0.00000000 1 2 -0.00000000 0.00000000 -0.07575969 0.07575969 -0.00000000 0.00000000 -0.08425179 0.08425179 -0.00000000 0.00000000 -0.08425179 -0.08425179 -0.00000000 -0.00000000 -0.07575969 -0.07575969 -0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 -0.08425179 -0.08425179 -0.00000000 0.00000000 -0.07575969 -0.07575969 0.00000000 0.00000000 -0.07575969 0.07575969 -0.00000000 0.00000000 -0.08425179 0.08425179 -0.00000000 0.00000000 2 2 0.24876979 -0.00000000 0.00000000 -0.00000000 0.00000000 0.02423431 0.00000000 -0.00000000 0.22894965 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423431 0.00000000 0.00000000 0.24876979 0.00000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.747049 [THz] = 124.988106 [cm-1] ( 0.522019 0.522019 -0.000000 0.000000 -0.000000 -0.000000 ) ( -0.000000 -0.000000 0.000000 0.476966 0.476966 0.000000 ) freq ( 2) = 4.016743 [THz] = 133.984119 [cm-1] ( 0.000000 0.000000 0.327048 -0.315684 0.315684 0.327048 ) ( 0.765888 0.013542 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 5.965593 [THz] = 198.990748 [cm-1] ( 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 ) ( 0.000000 -0.000000 0.000000 0.707107 -0.707107 0.000000 ) freq ( 4) = 10.537211 [THz] = 351.483535 [cm-1] ( 0.657855 0.657855 0.000000 -0.000000 -0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 -0.259282 -0.259282 0.000000 ) freq ( 5) = 10.644715 [THz] = 355.069463 [cm-1] ( 0.000000 0.000000 -0.316228 0.632456 0.632456 0.316228 ) ( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 ) freq ( 6) = 10.758903 [THz] = 358.878368 [cm-1] ( 0.000000 0.000000 -0.450328 -0.505332 0.505332 -0.450328 ) ( -0.016623 0.288810 -0.000000 -0.000000 -0.000000 0.000000 ) **************************************************************************