| Dynamical matrix file |
| default |
| 1 2 0 4.7663615 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 |
| Basis vectors |
| 0.000000000 0.707106781 0.707106781 |
| 0.707106781 0.000000000 0.707106781 |
| 0.707106781 0.707106781 0.000000000 |
| 1 'C ' 10947.3568039781 |
| 1 1 0.0000000000 0.0000000000 0.0000000000 |
| 2 1 0.3535533906 0.3535533906 0.3535533906 |
|
|
| Dynamical Matrix in cartesian axes |
|
|
| q = ( 0.000000000 0.000000000 0.000000000 ) |
|
|
| 1 1 |
| 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 |
| 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 |
| 1 2 |
| -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 |
| 2 1 |
| -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 |
| 2 2 |
| 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 |
| 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 |
| 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 |
|
|
| Dielectric Tensor: |
|
|
| 6.067507073328 -0.000000000000 -0.000000000000 |
| -0.000000000000 6.067507073328 -0.000000000000 |
| -0.000000000000 -0.000000000000 6.067507073328 |
|
|
| Effective Charges E-U: Z_{alpha}{s,beta} |
|
|
| atom # 1 |
| -0.054188418104 -0.000000000000 0.000000000000 |
| -0.000000000000 -0.054188418104 0.000000000000 |
| 0.000000000000 0.000000000000 -0.054188418104 |
| atom # 2 |
| -0.054188418104 0.000000000000 0.000000000000 |
| 0.000000000000 -0.054188418104 0.000000000000 |
| -0.000000000000 0.000000000000 -0.054188418104 |
|
|
| Effective Charges U-E: Z_{s,alpha}{beta} |
|
|
| atom # 1 |
| -0.541883123455E-01 -0.107212619332E-14 -0.183947773623E-15 |
| -0.133226762955E-14 -0.541883123455E-01 0.444089209850E-15 |
| 0.000000000000E+00 0.888178419700E-15 -0.541883123455E-01 |
| atom # 2 |
| -0.541883123455E-01 0.417150682095E-15 -0.135920615731E-14 |
| 0.000000000000E+00 -0.541883123455E-01 0.000000000000E+00 |
| -0.888178419700E-15 0.888178419700E-15 -0.541883123455E-01 |
|
|
| Diagonalizing the dynamical matrix |
|
|
| q = ( 0.000000000 0.000000000 0.000000000 ) |
|
|
| ************************************************************************** |
| freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1] |
| ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) |
| ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) |
| freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1] |
| ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) |
| ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) |
| freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1] |
| ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) |
| ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) |
| freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1] |
| ( 0.279429 0.000000 -0.379876 0.000000 0.526891 0.000000 ) |
| ( -0.279429 0.000000 0.379876 0.000000 -0.526891 0.000000 ) |
| freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1] |
| ( -0.569604 0.000000 -0.418988 0.000000 0.000000 0.000000 ) |
| ( 0.569604 0.000000 0.418988 0.000000 0.000000 0.000000 ) |
| freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1] |
| ( -0.312203 0.000000 0.424432 0.000000 0.471578 0.000000 ) |
| ( 0.312203 0.000000 -0.424432 0.000000 -0.471578 0.000000 ) |
| ************************************************************************** |
|
|
