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 -0.500000000 0.500000000 ) 1 1 0.23699918 0.00000000 -0.03075745 0.00000000 0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000 -0.03075745 0.00000000 0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000 1 2 -0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 2 1 -0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 2 2 0.23181431 0.00000000 -0.02363515 0.00000000 0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000 -0.02363515 0.00000000 0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 -0.500000000 ) 1 1 0.23699918 0.00000000 0.03075745 0.00000000 0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000 0.03075745 0.00000000 0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000 1 2 0.10931913 -0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 0.10931913 -0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 0.10931913 -0.00000000 2 1 0.10931913 0.00000000 -0.08030690 -0.00000000 -0.08030690 -0.00000000 -0.08030690 -0.00000000 0.10931913 0.00000000 -0.08030690 -0.00000000 -0.08030690 -0.00000000 -0.08030690 -0.00000000 0.10931913 0.00000000 2 2 0.23181431 0.00000000 0.02363515 0.00000000 0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000 0.02363515 0.00000000 0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.23699918 0.00000000 -0.03075745 0.00000000 -0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000 0.03075745 0.00000000 -0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000 1 2 -0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000 2 1 -0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000 2 2 0.23181431 0.00000000 -0.02363515 0.00000000 -0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000 0.02363515 0.00000000 -0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.23699918 0.00000000 0.03075745 0.00000000 -0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000 -0.03075745 0.00000000 -0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000 1 2 -0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 2 1 -0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000 2 2 0.23181431 0.00000000 0.02363515 0.00000000 -0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000 -0.02363515 0.00000000 -0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 2.016459 [THz] = 67.261839 [cm-1] ( -0.479552 0.000000 0.020965 0.000000 0.500516 0.000000 ) ( -0.498208 0.000000 0.021780 0.000000 0.519988 0.000000 ) freq ( 2) = 2.016459 [THz] = 67.261839 [cm-1] ( 0.301077 0.000000 0.565843 0.000000 0.264766 0.000000 ) ( 0.312790 0.000000 0.587856 0.000000 0.275066 0.000000 ) freq ( 3) = 6.494357 [THz] = 216.628431 [cm-1] ( -0.141647 0.000000 0.141647 0.000000 -0.141647 0.000000 ) ( 0.559705 0.000000 -0.559705 0.000000 0.559705 0.000000 ) freq ( 4) = 10.940855 [THz] = 364.947641 [cm-1] ( 0.667872 0.000000 -0.000471 0.000000 -0.668343 0.000000 ) ( -0.231506 0.000000 0.000163 0.000000 0.231669 0.000000 ) freq ( 5) = 10.940855 [THz] = 364.947641 [cm-1] ( 0.386140 -0.000000 0.771464 0.000000 0.385324 -0.000000 ) ( -0.133848 0.000000 -0.267414 0.000000 -0.133566 0.000000 ) freq ( 6) = 11.551694 [THz] = 385.323027 [cm-1] ( -0.574967 0.000000 0.574967 -0.000000 -0.574967 0.000000 ) ( -0.052401 0.000000 0.052401 0.000000 -0.052401 0.000000 ) **************************************************************************