[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is

Yong Xue yongx837 at gmail.com
Fri Jun 14 17:56:22 CEST 2013


Dear xirainbow

Sorry for the late reply as I had some problem with my account several days
ago.
Here are the mode.
[Molden Format]
[FREQ]
    0.00
    0.00
    0.00
    0.00
    0.00
    0.00
  634.63
  634.63
  634.63
  819.64
  819.64
 2524.20
 2546.54
 2546.54
 2546.54
[FR-COORD]
   Si          0.00000        0.00000        0.00000
   H           1.54202        1.54202        1.54202
   H          -1.54202       -1.54202        1.54202
   H          -1.54202        1.54202       -1.54202
   H           1.54202       -1.54202       -1.54202
[FR-NORM-COORD]
 vibration     1
   0.00078   0.00332   0.06405
  -0.25495   0.23274   0.09036
  -0.26389   0.24168   0.03774
   0.26545  -0.22610  -0.43004
   0.25651  -0.23504   0.55814
 vibration     2
   0.19059   0.04544  -0.10557
   0.42670  -0.21755  -0.07869
  -0.16975   0.37891  -0.13246
   0.55094   0.30844  -0.20293
  -0.04551  -0.28802  -0.00822
 vibration     3
   0.13959  -0.28587   0.14499
   0.11628  -0.53070   0.41314
   0.04587  -0.46029  -0.12315
   0.23331  -0.04104   0.29610
   0.16290  -0.11145  -0.00612
 vibration     4
  -0.14867  -0.20599  -0.24206
  -0.17210  -0.20740  -0.21722
  -0.40949   0.02999  -0.26690
   0.11215  -0.20458  -0.50147
  -0.12525  -0.44197   0.01734
 vibration     5
   0.09114  -0.02012  -0.06924
  -0.21741   0.40640  -0.18721
   0.43407  -0.24508   0.04874
  -0.25178  -0.44664  -0.15283
   0.39970   0.20483   0.01436
 vibration     6
  -0.00483   0.03661  -0.03056
  -0.32588  -0.12775   0.45485
  -0.17438  -0.27925  -0.51598
   0.16472   0.20098  -0.03575
   0.31622   0.35247  -0.02538
 vibration     7
   0.01862  -0.03413   0.04143
  -0.10205   0.46512  -0.34732
  -0.41581   0.15135  -0.22988
   0.15640   0.01034  -0.08886
  -0.15736   0.32410  -0.48833
 vibration     8
   0.00106  -0.04361  -0.03640
  -0.31038   0.16997   0.09246
  -0.03471   0.44564   0.41466
   0.01989   0.43758   0.42272
   0.29556   0.16191   0.08440
 vibration     9
  -0.05367  -0.01271   0.01365
   0.37742  -0.06301  -0.34643
   0.27402  -0.16641   0.15622
   0.47364   0.24002  -0.25021
   0.37024   0.34342   0.06000
 vibration    10
   0.00000   0.00000   0.00000
  -0.31074  -0.07393   0.38467
   0.31074   0.07393   0.38467
   0.31074  -0.07393  -0.38467
  -0.31074   0.07393  -0.38467
 vibration    11
   0.00000   0.00000   0.00000
   0.26478  -0.40150   0.13672
  -0.26478   0.40150   0.13672
  -0.26478  -0.40150  -0.13672
   0.26478   0.40150  -0.13672
 vibration    12
   0.00000   0.00000   0.00000
   0.28868   0.28868   0.28868
  -0.28868  -0.28868   0.28868
  -0.28868   0.28868  -0.28868
   0.28868  -0.28868  -0.28868
 vibration    13
  -0.01650   0.02841   0.02284
  -0.26053  -0.24431  -0.24632
   0.07421   0.09043  -0.07192
   0.15573  -0.15143   0.16994
   0.49047  -0.48617  -0.48818
 vibration    14
  -0.01068  -0.02774   0.02678
   0.08143   0.07527   0.09496
   0.47391   0.46775  -0.46809
  -0.32512   0.31125  -0.31159
   0.06736  -0.08124  -0.06154
 vibration    15
   0.03485   0.00495   0.01903
  -0.41844  -0.42924  -0.42416
  -0.13965  -0.15045   0.15910
  -0.34589   0.36027  -0.35161
  -0.06710   0.08148   0.08656

 Date: Thu, 23 May 2013 21:39:24 +0800
From: xirainbow <nkxirainbow at gmail.com>
Subject: Re: [Pw_forum] Raman result wrong,     intensity at 0.0 cm-1 is
        not zero.
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
        <CABBv2WLTYyoix0yHMbrhcy4-KQ8RooYim13EAu=BFM_YtF1Tiw at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

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(??)
> Department of Physics and Engineering Physics
> University of Saskatchewan
> 116 Science Place
> Saskatoon, SK S7N 5E2
> Canada
> Tel: +1 306 261 2369
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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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