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 = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.09533221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04008706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008706 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.04008706 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04008706 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09533221 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.09533221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008706 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.04008706 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09533221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04008706 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.04008706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09533221 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04008706 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.04008706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04008706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09533221 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.200405 [THz] = 140.110420 [cm-1] ( 0.000000 -0.000000 -0.870265 0.000000 0.492583 0.000000 ) freq ( 2) = 4.200405 [THz] = 140.110420 [cm-1] ( 0.000000 0.000000 -0.492583 0.000000 -0.870265 0.000000 ) freq ( 3) = 6.477521 [THz] = 216.066843 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) **************************************************************************