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

[Yong Xue]

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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