[Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is
xirainbow
nkxirainbow at gmail.com
Tue Jun 18 02:32:18 CEST 2013
Dear Xue Yong:
The frequencies of the first six modes are zero. However, I
did not find translation modes in the eigenvector of the first six
modes. I guess the non-zero Raman intensity is related with it.
On Tue, Jun 18, 2013 at 4:30 AM, Yong Xue <yongx837 at gmail.com> wrote:
>
> Dear xirainbow (nkxirainbow at gmail.com)
>
> 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
>
>
>
> --
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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