Dynamical matrix file Phonon dispersions for Al 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.09797936 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.09797936 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.09797936 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.09797936 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.09797936 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14853157 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.09797936 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.09797936 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.09797936 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14853157 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14853157 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14853157 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14853157 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000 0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14853157 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14853157 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.09797936 0.00000000 0.03191370 0.00000000 0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14853157 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 -0.02487534 0.00000000 0.09797936 0.00000000 0.03191370 0.00000000 -0.02487534 0.00000000 0.03191370 0.00000000 0.09797936 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.09797936 0.00000000 -0.03191370 0.00000000 -0.02487534 0.00000000 -0.03191370 0.00000000 0.09797936 0.00000000 0.02487534 0.00000000 -0.02487534 0.00000000 0.02487534 0.00000000 0.14853157 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.392336 [THz] = 179.868957 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1] ( 0.560374 0.000000 0.609887 -0.000000 0.560374 0.000000 ) freq ( 3) = 8.791383 [THz] = 293.248982 [cm-1] ( 0.431255 -0.000000 -0.792489 0.000000 0.431255 -0.000000 ) **************************************************************************