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 0.000000000 0.000000000 ) 1 1 0.16812793 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.750000000 ) 1 1 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16812793 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.000000000 0.000000000 ) 1 1 0.16812793 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.06813891 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.750000000 0.000000000 ) 1 1 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.16812793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.750000000 0.000000000 ) 1 1 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.16812793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.750000000 ) 1 1 0.06813891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06813891 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.16812793 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.476292 [THz] = 182.669434 [cm-1] ( 0.000000 0.000000 0.351308 -0.000000 0.936260 -0.000000 ) freq ( 2) = 5.476292 [THz] = 182.669434 [cm-1] ( 0.000000 0.000000 -0.936260 0.000000 0.351308 0.000000 ) freq ( 3) = 8.602188 [THz] = 286.938116 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) **************************************************************************