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 = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09536267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09536267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.09536267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09536267 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09536267 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.09536267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008764 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.200435 [THz] = 140.111422 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 4.200435 [THz] = 140.111422 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 6.478556 [THz] = 216.101363 [cm-1] ( 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 ) **************************************************************************