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 = ( -0.125000000 0.625000000 0.125000000 ) 1 1 0.06437111 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 0.625000000 ) 1 1 0.06437111 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 0.125000000 ) 1 1 0.15180086 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 0.125000000 ) 1 1 0.15180086 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.125000000 0.125000000 ) 1 1 0.15180086 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 -0.125000000 ) 1 1 0.06437111 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 0.125000000 ) 1 1 0.06437111 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.625000000 0.125000000 ) 1 1 0.06437111 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.625000000 -0.125000000 ) 1 1 0.06437111 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 0.625000000 ) 1 1 0.06437111 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 -0.625000000 ) 1 1 0.06437111 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 -0.625000000 ) 1 1 0.06437111 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 0.625000000 ) 1 1 0.06437111 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 -0.125000000 ) 1 1 0.15180086 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 0.125000000 ) 1 1 0.06437111 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 0.125000000 ) 1 1 0.15180086 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.125000000 -0.125000000 ) 1 1 0.15180086 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 0.625000000 ) 1 1 0.06437111 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 -0.625000000 ) 1 1 0.06437111 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.625000000 -0.125000000 ) 1 1 0.06437111 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 -0.01760264 0.00000000 -0.01044246 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 -0.625000000 ) 1 1 0.06437111 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 -0.125000000 ) 1 1 0.06437111 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.15180086 0.00000000 0.01760264 0.00000000 0.01044246 0.00000000 0.01760264 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 -0.125000000 ) 1 1 0.15180086 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 0.01044246 0.00000000 -0.01760264 0.00000000 0.01044246 0.00000000 0.06437111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 -0.125000000 ) 1 1 0.15180086 0.00000000 -0.01760264 0.00000000 0.01760264 0.00000000 -0.01760264 0.00000000 0.06437111 0.00000000 -0.01044246 0.00000000 0.01760264 0.00000000 -0.01044246 0.00000000 0.06437111 0.00000000 Diagonalizing the dynamical matrix q = ( -0.125000000 0.625000000 0.125000000 ) ************************************************************************** freq ( 1) = 4.871905 [THz] = 162.509256 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 ) freq ( 2) = 5.449163 [THz] = 181.764498 [cm-1] ( 0.678179 0.000000 0.283102 0.000000 -0.678179 0.000000 ) freq ( 3) = 8.369335 [THz] = 279.170953 [cm-1] ( 0.200183 0.000000 -0.959090 0.000000 -0.200183 0.000000 ) **************************************************************************