Dynamical matrix file Phonons at Gamma 1 2 0 6.7406531 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Basis vectors 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 1 'C ' 10947.3568039781 1 1 0.0000000000 0.0000000000 0.0000000000 2 1 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000 1 2 -0.82473211 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.82473211 0.00000000 2 1 -0.82473211 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000 2 2 0.87322742 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1] ( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 ) ( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 ) freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1] ( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 ) ( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 ) freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1] ( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 ) ( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 ) freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1] ( -0.369349 0.000000 0.411912 0.000000 -0.440352 0.000000 ) ( 0.369349 0.000000 -0.411912 0.000000 0.440352 0.000000 ) freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1] ( 0.526459 0.000000 0.472060 0.000000 -0.000000 0.000000 ) ( -0.526459 0.000000 -0.472060 0.000000 0.000000 0.000000 ) freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1] ( 0.293977 0.000000 -0.327853 0.000000 -0.553254 0.000000 ) ( -0.293977 0.000000 0.327853 0.000000 0.553254 0.000000 ) **************************************************************************