Dynamical matrix file 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 = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.250000000 ) ************************************************************************** freq ( 1) = 3.512799 [THz] = 117.174353 [cm-1] ( -0.711391 0.000000 0.008648 0.000000 0.702743 0.000000 ) freq ( 2) = 3.512799 [THz] = 117.174353 [cm-1] ( 0.400736 0.000000 -0.816451 0.000000 0.415715 0.000000 ) freq ( 3) = 6.337369 [THz] = 211.391861 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) **************************************************************************