[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is not zero.

[xirainbow]

Dear Yong:
                Can you give the eigenvectors of  the translation and
rotation modes ?

On Thu, May 23, 2013 at 2:31 AM, Yong Xue <yongx837 at gmail.com> wrote:

> Dear All
>
> I have calculated both raman and IR spectrum for SiH4 as given in the
> handson tutorial as well as my own system for my own system composed by C
> and O atoms only.
>  Here is the input for nm
>
> Normal modes for SiH4
>
> &inputph
>
> tr2_ph=1.0d-14,
>
> prefix='sih4',
>
> amass(1)=28.086,
>
> amass(2)=1.008,
>
> outdir='./scratch/',
>
> epsil=.true.,
>
> trans=.true.,
>
> asr=.true.
>
> lraman=.true.
>
> fildyn='sih4.dyn'
>
> /
>
> 0.0 0.0 0.0
> and then in for ir
>
> &input fildyn='sih4.dyn', asr='zero-dim' /
> .
>
> here is the output:
>
> # mode [cm-1] [THz] IR Raman depol.fact
>
> 1 0.00 0.0000 0.0000 0.0154 0.7500
>
> 2 0.00 0.0000 0.0000 0.0884 0.7500
>
> 3 0.00 0.0000 0.0000 0.1187 0.7500
>
> 4 0.00 0.0000 0.0000 0.1189 0.7500
>
> 5 0.00 0.0000 0.0000 0.0412 0.7500
>
> 6 0.00 0.0000 0.0000 0.0090 0.7500
>
> 7 634.63 19.0257 1.0901 1.1141 0.7500
>
> 8 634.63 19.0257 1.0901 1.1141 0.7500
>
> 9 634.63 19.0257 1.0901 1.1141 0.7500
>
> 10 819.64 24.5723 0.0000 8.4695 0.7500
>
> 11 819.64 24.5723 0.0000 8.4695 0.7500
>
> 12 2524.20 75.6735 0.0000 267.0320 0.0000
>
> 13 2546.54 76.3432 3.3785 81.6286 0.7500
>
> 14 2546.54 76.3432 3.3785 81.6286 0.7500
>
> 15 2546.54 76.3432 3.3785 81.6286 0.7500
> .
>
>
> # mode [cm-1] [THz] IR Raman depol
>
> 1 0.00 0.0000 0.0000 15.6747 0.0716
>
> 2 0.00 0.0000 0.0000 0.7718 0.1430
>
> 3 0.00 0.0000 0.0000 0.1764 0.1189
>
> 4 0.00 0.0000 0.0000 0.4255 0.1622
>
> 5 0.00 0.0000 0.0000 1.5205 0.6017
>
> 6 0.00 0.0000 0.0000 5.1010 0.3780
>
> 7 358.03 10.7335 0.2584 1.0997 0.7492
>
> 8 492.33 14.7598 0.8213 11.7392 0.0331
>
> 9 626.56 18.7838 2.0445 5.0328 0.0397
>
> 10 740.99 22.2145 19.5106 7.7263 0.0625
>
> 11 834.76 25.0256 2.7362 1.6688 0.6909
>
> 12 878.99 26.3514 9.5905 2.4451 0.7100
>
> 13 913.65 27.3904 32.8439 0.2926 0.0616
>
> 14 923.23 27.6778 39.7587 2.1247 0.6109
>
> 15 997.29 29.8981 6.8952 6.7520 0.2172
>
> 16 1054.03 31.5990 1.6671 0.9369 0.7237
>
> 17 1070.32 32.0875 11.7048 3.5030 0.7498
>
> 18 1097.04 32.8883 2.0314 3.0010 0.7119
>
>
> Thanks in advance
>
> Xue
>
>
>
>
> --
> Ms. Xue  Yong(雍雪)
> Department of Physics and Engineering Physics
> University of Saskatchewan
> 116 Science Place
> Saskatoon, SK S7N 5E2
> Canada
> Tel: +1 306 261 2369
>
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>



-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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