| 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 ) |
| ************************************************************************** |
|
|
