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 = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.23202835 0.00000000 -0.02547052 0.00000000 0.02547052 0.00000000 -0.02547052 0.00000000 0.23202835 0.00000000 -0.02547052 0.00000000 0.02547052 0.00000000 -0.02547052 0.00000000 0.23202835 0.00000000 1 2 -0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 2 1 -0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 2 2 0.23114213 0.00000000 -0.02106429 0.00000000 0.02106429 0.00000000 -0.02106429 0.00000000 0.23114213 0.00000000 -0.02106429 0.00000000 0.02106429 0.00000000 -0.02106429 0.00000000 0.23114213 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.23202835 -0.00000000 -0.02547052 -0.00000000 0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000 -0.02547052 -0.00000000 0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000 1 2 -0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 2 1 -0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 2 2 0.23114213 -0.00000000 -0.02106429 -0.00000000 0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000 -0.02106429 -0.00000000 0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23202835 0.00000000 -0.02547052 0.00000000 -0.02547052 0.00000000 -0.02547052 0.00000000 0.23202835 0.00000000 0.02547052 0.00000000 -0.02547052 0.00000000 0.02547052 0.00000000 0.23202835 0.00000000 1 2 -0.16508649 -0.05849060 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 0.02947021 -0.04600710 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.16508649 -0.05849060 2 1 -0.16508649 0.05849060 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 0.02947021 0.04600710 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.16508649 0.05849060 2 2 0.23114213 0.00000000 -0.02106429 0.00000000 -0.02106429 0.00000000 -0.02106429 0.00000000 0.23114213 0.00000000 0.02106429 0.00000000 -0.02106429 0.00000000 0.02106429 0.00000000 0.23114213 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.23202835 -0.00000000 -0.02547052 -0.00000000 -0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000 0.02547052 -0.00000000 -0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000 1 2 -0.16508649 0.05849060 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 0.02947021 0.04600710 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.16508649 0.05849060 2 1 -0.16508649 -0.05849060 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 0.02947021 -0.04600710 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.16508649 -0.05849060 2 2 0.23114213 -0.00000000 -0.02106429 -0.00000000 -0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000 0.02106429 -0.00000000 -0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000 Dynamical Matrix in cartesian axes q = ( 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-0.00000000 -0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000 -0.02547052 -0.00000000 -0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000 1 2 -0.16508649 0.05849060 0.02947021 0.04600710 -0.02947021 -0.04600710 0.02947021 0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060 2 1 -0.16508649 -0.05849060 0.02947021 -0.04600710 -0.02947021 0.04600710 0.02947021 -0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060 2 2 0.23114213 -0.00000000 0.02106429 -0.00000000 -0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000 -0.02106429 -0.00000000 -0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.23202835 0.00000000 0.02547052 0.00000000 0.02547052 0.00000000 0.02547052 0.00000000 0.23202835 0.00000000 0.02547052 0.00000000 0.02547052 0.00000000 0.02547052 0.00000000 0.23202835 0.00000000 1 2 -0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649 2 1 -0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649 2 2 0.23114213 0.00000000 0.02106429 0.00000000 0.02106429 0.00000000 0.02106429 0.00000000 0.23114213 0.00000000 0.02106429 0.00000000 0.02106429 0.00000000 0.02106429 0.00000000 0.23114213 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23202835 -0.00000000 0.02547052 -0.00000000 0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000 0.02547052 -0.00000000 0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000 1 2 -0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649 2 1 -0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649 2 2 0.23114213 -0.00000000 0.02106429 -0.00000000 0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000 0.02106429 -0.00000000 0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 1.761214 [THz] = 58.747782 [cm-1] ( 0.562180 0.092295 0.283575 0.074419 -0.278605 -0.017876 ) ( 0.580178 0.057419 0.294479 0.057419 -0.285698 0.000000 ) freq ( 2) = 1.761214 [THz] = 58.747782 [cm-1] ( 0.011125 -0.030824 -0.485547 -0.062693 -0.496672 -0.031868 ) ( 0.009342 -0.032209 -0.499975 -0.032209 -0.509317 0.000000 ) freq ( 3) = 4.534095 [THz] = 151.241127 [cm-1] ( -0.204577 -0.290070 0.204577 0.290070 -0.204577 -0.290070 ) ( -0.455347 0.000000 0.455347 -0.000000 -0.455347 0.000000 ) freq ( 4) = 11.004844 [THz] = 367.082097 [cm-1] ( -0.660796 0.090853 -0.660796 0.090853 0.000000 0.000000 ) ( 0.230009 -0.046795 0.230009 -0.046795 0.000000 0.000000 ) freq ( 5) = 11.004844 [THz] = 367.082097 [cm-1] ( 0.384310 0.024659 -0.384310 -0.024659 -0.768619 -0.049318 ) ( -0.135516 -0.000000 0.135516 -0.000000 0.271032 0.000000 ) freq ( 6) = 12.136604 [THz] = 404.833529 [cm-1] ( -0.320371 -0.454254 0.320371 0.454254 -0.320371 -0.454254 ) ( 0.156042 0.000000 -0.156042 0.000000 0.156042 -0.000000 ) **************************************************************************