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 = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10832680 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10832680 0.00000000 0.00000000 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 -0.00000000 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10832680 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10832680 0.00000000 0.00000000 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 -0.00000000 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.09684674 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10832680 0.00000000 -0.05457079 0.00000000 -0.00000000 0.00000000 -0.05457079 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10832680 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 -0.05457079 0.00000000 0.10832680 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.09684674 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.09684674 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10832680 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.10832680 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10832680 0.00000000 0.05457079 0.00000000 -0.00000000 0.00000000 0.05457079 0.00000000 0.10832680 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10832680 0.00000000 -0.05457079 0.00000000 0.00000000 0.00000000 -0.05457079 0.00000000 0.10832680 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10832680 0.00000000 0.05457079 0.00000000 0.00000000 0.00000000 0.05457079 0.00000000 0.10832680 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09684674 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.09684674 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10832680 0.00000000 -0.05457079 0.00000000 -0.00000000 0.00000000 -0.05457079 0.00000000 0.10832680 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.864101 [THz] = 162.248928 [cm-1] ( 0.707107 0.000000 -0.000000 -0.000000 -0.707107 0.000000 ) freq ( 2) = 6.528772 [THz] = 217.776403 [cm-1] ( -0.000000 0.000000 -0.000000 -1.000000 0.000000 0.000000 ) freq ( 3) = 8.467327 [THz] = 282.439631 [cm-1] ( 0.707107 0.000000 0.000000 -0.000000 0.707107 0.000000 ) **************************************************************************