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 = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.18688671 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.33876422 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.18688671 0.00000000 1 2 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16879587 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.16879587 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 2 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.16879587 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.16879587 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 2 2 0.22015357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.27191983 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.18688671 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.18688671 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33876422 0.00000000 1 2 0.00000000 -0.00000000 -0.16879587 0.00000000 -0.00000000 -0.00000000 -0.16879587 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 2 1 0.00000000 0.00000000 -0.16879587 -0.00000000 0.00000000 0.00000000 -0.16879587 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.22015357 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.27191983 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.33876422 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.18688671 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18688671 0.00000000 1 2 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.16879587 0.00000000 0.00000000 -0.00000000 -0.16879587 0.00000000 0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16879587 -0.00000000 0.00000000 -0.00000000 -0.16879587 -0.00000000 0.00000000 0.00000000 2 2 0.27191983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.844807 [THz] = 94.892546 [cm-1] ( -0.295307 0.000000 0.000000 0.000000 -0.643175 0.000000 ) ( -0.642044 0.000000 -0.000000 0.000000 -0.294787 0.000000 ) freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1] ( 0.643175 0.000000 0.000000 0.000000 -0.295307 0.000000 ) ( -0.294787 0.000000 -0.000000 0.000000 0.642044 0.000000 ) freq ( 3) = 6.564952 [THz] = 218.983219 [cm-1] ( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.000000 0.000000 1.000000 -0.000000 0.000000 -0.000000 ) freq ( 4) = 10.442928 [THz] = 348.338568 [cm-1] ( -0.068271 0.000000 -0.000000 0.000000 0.938181 0.000000 ) ( -0.338451 0.000000 -0.000000 0.000000 0.024629 0.000000 ) freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1] ( -0.938181 0.000000 0.000000 0.000000 -0.068271 0.000000 ) ( 0.024629 0.000000 -0.000000 0.000000 0.338451 0.000000 ) freq ( 6) = 12.210622 [THz] = 407.302500 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ) **************************************************************************