numerical data such as intensity of vibration/vibational amplitude in IETS run

[Sabyasachi Sen]

I furnish below part of the result obtained with a IETS run;

------------------------------------------------------------------------------+
| Vibrational Mode Report |
| ---------------------------------------------------------------------------- |
| K-point = [0.000000, 0.000000, 0.000000] (fractional) |
+------------------------------------------------------------------------------+
Mode index Energy Wavenumber
+------------------------------------------------------------------------------+
Mode 0: -3928.83 meV -31688.14 cm^-1 (eigenmode available)
Mode 1: -3478.62 meV -28056.95 cm^-1 (eigenmode available)
Mode 2: -3084.02 meV -24874.30 cm^-1 (eigenmode available)
Mode 3: -2952.32 meV -23812.08 cm^-1 (eigenmode available)
Mode 4: -2084.22 meV -16810.40 cm^-1 (eigenmode available)


The problem is there are altogether 82 modes available. Energies are probably phonon energy. In the output it is written 'eigenmode available'; but which vibartional mode is important would be understood if numerical data such as intensity of vibration/vibational amplitude is known.  Kindly, inform me how to get the intensity of various vibrational mode so that we can make transmission spectrum calculation only on those significant modes.

[Jess Wellendorff]

I am not sure how to define the intensity of a vibrational mode, but the vibrational amplitude depends on temperature. So I think it is not an altogether simple matter to define a measure for the relative importance of vibrational modes.

On another note: It seems curious that your vibrational energies/wavenumbers are so large and negative. This usually implies that the structure was not properly geometry optimized.