Dynamical matrix file 1 2 2 10.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 25593.3543190742 1 1 0.0000000 0.0000000 0.0000000 2 1 0.2500000 0.2500000 0.2500000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.000000000 0.000000000 ) 1 1 0.36321908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 1 2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 2 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 2 2 0.36321908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 1.000000000 ) 1 1 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.36321908 0.00000000 1 2 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.36321908 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.000000000 ) 1 1 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.36321908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 1 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21178912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.25239034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.36321908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25239034 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 4.143612 [THz] = 138.216954 [cm-1] ( 0.000000 0.000000 -0.250937 0.000000 -0.661083 0.000000 ) ( 0.000000 0.000000 -0.661083 0.000000 -0.250937 0.000000 ) omega( 2) = 4.143612 [THz] = 138.216954 [cm-1] ( 0.000000 0.000000 0.661083 0.000000 -0.250937 0.000000 ) ( 0.000000 0.000000 -0.250937 0.000000 0.661083 0.000000 ) omega( 3) = 12.393498 [THz] = 413.405357 [cm-1] ( -0.803904 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.594759 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 12.393498 [THz] = 413.405357 [cm-1] ( -0.594759 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.803904 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 5) = 14.010465 [THz] = 467.341916 [cm-1] ( 0.000000 0.000000 -0.051926 0.000000 -0.705198 0.000000 ) ( 0.000000 0.000000 0.705198 0.000000 0.051926 0.000000 ) omega( 6) = 14.010465 [THz] = 467.341916 [cm-1] ( 0.000000 0.000000 0.705198 0.000000 -0.051926 0.000000 ) ( 0.000000 0.000000 0.051926 0.000000 -0.705198 0.000000 ) **************************************************************************