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 0.000000000 ) 1 1 0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.000000000 ) 1 1 0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.000000000 ) 1 1 0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.000000000 ) 1 1 0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02519588 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 0.250000000 ) 1 1 0.04502143 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 -0.250000000 ) 1 1 0.04502143 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 -0.250000000 ) 1 1 0.04502143 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 -0.00000000 0.00000000 -0.02426045 0.00000000 -0.00000000 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 0.250000000 ) 1 1 0.04502143 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000 -0.00000000 0.00000000 -0.02426045 0.00000000 -0.00000000 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 -0.250000000 ) 1 1 0.02519588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 0.250000000 ) 1 1 0.02519588 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 -0.250000000 ) 1 1 0.02519588 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 0.250000000 ) 1 1 0.02519588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.022824 [THz] = 100.830568 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.330073 [THz] = 111.079289 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 5.522031 [THz] = 184.195124 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) **************************************************************************