Dynamical matrix file 1 1 2 7.6282169 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7656527287 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 -0.125000000 ) 1 1 0.08196138 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 0.375000000 ) 1 1 0.06093529 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 0.375000000 ) 1 1 0.08196138 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 -0.125000000 ) 1 1 0.08196138 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 -0.125000000 ) 1 1 0.08196138 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 -0.375000000 ) 1 1 0.06093529 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 0.375000000 ) 1 1 0.06093529 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 0.375000000 ) 1 1 0.06093529 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.375000000 -0.375000000 ) 1 1 0.06093529 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 0.375000000 ) 1 1 0.08196138 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.125000000 -0.375000000 ) 1 1 0.08196138 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.125000000 -0.375000000 ) 1 1 0.08196138 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 0.375000000 ) 1 1 0.08196138 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.125000000 -0.375000000 ) 1 1 0.08196138 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 -0.125000000 ) 1 1 0.08196138 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.125000000 0.375000000 ) 1 1 0.08196138 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.125000000 -0.375000000 ) 1 1 0.08196138 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.375000000 0.375000000 ) 1 1 0.06093529 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 0.08196138 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.375000000 -0.375000000 ) 1 1 0.06093529 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 0.125000000 ) 1 1 0.08196138 0.00000000 0.04533708 0.00000000 0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.375000000 -0.375000000 ) 1 1 0.06093529 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 0.08196138 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 0.125000000 ) 1 1 0.08196138 0.00000000 -0.04533708 0.00000000 0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 0.125000000 ) 1 1 0.08196138 0.00000000 -0.04533708 0.00000000 -0.01898048 0.00000000 -0.04533708 0.00000000 0.08196138 0.00000000 0.01898048 0.00000000 -0.01898048 0.00000000 0.01898048 0.00000000 0.06093529 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 0.125000000 ) 1 1 0.08196138 0.00000000 0.04533708 0.00000000 -0.01898048 0.00000000 0.04533708 0.00000000 0.08196138 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 -0.01898048 0.00000000 0.06093529 0.00000000 Diagonalizing the dynamical matrix q = ( -0.375000000 0.375000000 -0.125000000 ) ************************************************************************** freq ( 1) = 4.014891 [THz] = 133.922333 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.758046 [THz] = 158.711345 [cm-1] ( 0.235870 0.000000 -0.235870 0.000000 -0.942725 0.000000 ) freq ( 3) = 7.759366 [THz] = 258.824573 [cm-1] ( -0.666607 0.000000 0.666607 0.000000 -0.333571 0.000000 ) **************************************************************************