[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

xirainbow nkxirainbow at gmail.com
Wed Apr 2 05:58:50 CEST 2014


> omega(  1 -  3) =        -16.6  [cm-1]   --> T_1u G_15  G_4- I
> I want to know among T_1u, G_15 and  G_4- , which is belongs to that
> imaginary one?. and This is due to which atom ?.
     It is a three-fold degenerate mode. These three symbols (T_1u
G_15  G_4- I) represent this three-fold degenerate.

>      omega( 1) =      -0.496826 [THz] =     -16.572332 [cm-1]
>  ( -0.474725  0.000000 -0.149266  0.000000  0.011949  0.000000 )
>  ( -0.474725  0.000000 -0.149266  0.000000  0.011949  0.000000 )
>  ( -0.478986  0.000000 -0.150606  0.000000  0.012057  0.000000 )
>  ( -0.478907  0.000000 -0.150581  0.000000  0.012055  0.000000 )
           Omega 1,2, 3 are translation modes. Omit it.




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