<div dir="ltr"><br>Dear xirainbow (<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>)<div class="gmail_quote"><div dir="ltr"><div> </div><div>Sorry for the late reply as I had some problem with my account several days ago.</div>
<div>Here are the mode. </div><div>[Molden Format]<br>[FREQ]<br> 0.00<br> 0.00<br>
0.00<br> 0.00<br> 0.00<br> 0.00<br> 634.63<br> 634.63<br> 634.63<br> 819.64<br> 819.64<br> 2524.20<br> 2546.54<br> 2546.54<br> 2546.54<br>[FR-COORD]<br> Si 0.00000 0.00000 0.00000<br>
H 1.54202 1.54202 1.54202<br> H -1.54202 -1.54202 1.54202<br> H -1.54202 1.54202 -1.54202<br> H 1.54202 -1.54202 -1.54202<br>
[FR-NORM-COORD]<br> vibration 1<br> 0.00078 0.00332 0.06405<br> -0.25495 0.23274 0.09036<br> -0.26389 0.24168 0.03774<br> 0.26545 -0.22610 -0.43004<br> 0.25651 -0.23504 0.55814<br> vibration 2<br>
0.19059 0.04544 -0.10557<br> 0.42670 -0.21755 -0.07869<br> -0.16975 0.37891 -0.13246<br> 0.55094 0.30844 -0.20293<br> -0.04551 -0.28802 -0.00822<br> vibration 3<br> 0.13959 -0.28587 0.14499<br>
0.11628 -0.53070 0.41314<br> 0.04587 -0.46029 -0.12315<br> 0.23331 -0.04104 0.29610<br> 0.16290 -0.11145 -0.00612<br> vibration 4<br> -0.14867 -0.20599 -0.24206<br> -0.17210 -0.20740 -0.21722<br>
-0.40949 0.02999 -0.26690<br> 0.11215 -0.20458 -0.50147<br> -0.12525 -0.44197 0.01734<br> vibration 5<br> 0.09114 -0.02012 -0.06924<br> -0.21741 0.40640 -0.18721<br> 0.43407 -0.24508 0.04874<br>
-0.25178 -0.44664 -0.15283<br> 0.39970 0.20483 0.01436<br> vibration 6<br> -0.00483 0.03661 -0.03056<br> -0.32588 -0.12775 0.45485<br> -0.17438 -0.27925 -0.51598<br> 0.16472 0.20098 -0.03575<br>
0.31622 0.35247 -0.02538<br> vibration 7<br> 0.01862 -0.03413 0.04143<br> -0.10205 0.46512 -0.34732<br> -0.41581 0.15135 -0.22988<br> 0.15640 0.01034 -0.08886<br> -0.15736 0.32410 -0.48833<br>
vibration 8<br> 0.00106 -0.04361 -0.03640<br> -0.31038 0.16997 0.09246<br> -0.03471 0.44564 0.41466<br> 0.01989 0.43758 0.42272<br> 0.29556 0.16191 0.08440<br> vibration 9<br> -0.05367 -0.01271 0.01365<br>
0.37742 -0.06301 -0.34643<br> 0.27402 -0.16641 0.15622<br> 0.47364 0.24002 -0.25021<br> 0.37024 0.34342 0.06000<br> vibration 10<br> 0.00000 0.00000 0.00000<br> -0.31074 -0.07393 0.38467<br>
0.31074 0.07393 0.38467<br> 0.31074 -0.07393 -0.38467<br> -0.31074 0.07393 -0.38467<br> vibration 11<br> 0.00000 0.00000 0.00000<br> 0.26478 -0.40150 0.13672<br> -0.26478 0.40150 0.13672<br>
-0.26478 -0.40150 -0.13672<br> 0.26478 0.40150 -0.13672<br> vibration 12<br> 0.00000 0.00000 0.00000<br> 0.28868 0.28868 0.28868<br> -0.28868 -0.28868 0.28868<br> -0.28868 0.28868 -0.28868<br>
0.28868 -0.28868 -0.28868<br> vibration 13<br> -0.01650 0.02841 0.02284<br> -0.26053 -0.24431 -0.24632<br> 0.07421 0.09043 -0.07192<br> 0.15573 -0.15143 0.16994<br> 0.49047 -0.48617 -0.48818<br>
vibration 14<br> -0.01068 -0.02774 0.02678<br> 0.08143 0.07527 0.09496<br> 0.47391 0.46775 -0.46809<br> -0.32512 0.31125 -0.31159<br> 0.06736 -0.08124 -0.06154<br> vibration 15<br> 0.03485 0.00495 0.01903<br>
-0.41844 -0.42924 -0.42416<br> -0.13965 -0.15045 0.15910<br> -0.34589 0.36027 -0.35161<br> -0.06710 0.08148 0.08656<br></div><div><br> Date: Thu, 23 May 2013 21:39:24 +0800<br> From: xirainbow <<a href="mailto:nkxirainbow@gmail.com" target="_blank"><font color="#0066cc">nkxirainbow@gmail.com</font></a>><br>
Subject: Re: [Pw_forum] <span>Raman</span> result wrong, <span>intensity</span> at 0.0 cm-1 is<br> not zero.<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank"><font color="#0066cc">pw_forum@pwscf.org</font></a>><br>
Message-ID:<br> <CABBv2WLTYyoix0yHMbrhcy4-KQ8RooYim13EAu=<a href="mailto:BFM_YtF1Tiw@mail.gmail.com" target="_blank"><font color="#0066cc">BFM_YtF1Tiw@</font><font color="#0066cc">mail.gmail.com</font></a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br> Dear Yong:<br> Can you give the eigenvectors of the translation and<br> rotation modes ?<br><br> On Thu, May 23, 2013 at 2:31 AM, Yong Xue <<a href="mailto:yongx837@gmail.com" target="_blank"><font color="#0066cc">yongx837@gmail.com</font></a>> wrote:<br>
<br>> Dear All<br>> <br>> I have calculated both <span>raman</span> and IR spectrum for SiH4 as given in the<br>> handson tutorial as well as my own system for my own system composed by C<br>> and O atoms only.<br>
> Here is the input for nm<br>> <br>> Normal modes for SiH4<br>> <br>> &inputph<br>> <br>> tr2_ph=1.0d-14,<br>> <br>> prefix='sih4',<br>> <br>> amass(1)=28.086,<br>> <br>> amass(2)=1.008,<br>
> <br>> outdir='./scratch/',<br>> <br>> epsil=.true.,<br>> <br>> trans=.true.,<br>> <br>> asr=.true.<br>> <br>> lraman=.true.<br>> <br>> fildyn='sih4.dyn'<br>> <br>> /<br>
> <br>> 0.0 0.0 0.0<br>> and then in for ir<br>> <br>> &input fildyn='sih4.dyn', asr='zero-dim' /<br>> .<br>> <br>> here is the output:<br>> <br>> # mode [cm-1] [THz] IR <span>Raman</span> depol.fact<br>
> <br>> 1 0.00 0.0000 0.0000 0.0154 0.7500<br>> <br>> 2 0.00 0.0000 0.0000 0.0884 0.7500<br>> <br>> 3 0.00 0.0000 0.0000 0.1187 0.7500<br>> <br>> 4 0.00 0.0000 0.0000 0.1189 0.7500<br>> <br>> 5 0.00 0.0000 0.0000 0.0412 0.7500<br>
> <br>> 6 0.00 0.0000 0.0000 0.0090 0.7500<br>> <br>> 7 634.63 19.0257 1.0901 1.1141 0.7500<br>> <br>> 8 634.63 19.0257 1.0901 1.1141 0.7500<br>> <br>> 9 634.63 19.0257 1.0901 1.1141 0.7500<br>> <br>
> 10 819.64 24.5723 0.0000 8.4695 0.7500<br>> <br>> 11 819.64 24.5723 0.0000 8.4695 0.7500<br>> <br>> 12 2524.20 75.6735 0.0000 267.0320 0.0000<br>> <br>> 13 2546.54 76.3432 3.3785 81.6286 0.7500<br>
> <br>
> 14 2546.54 76.3432 3.3785 81.6286 0.7500<br>> <br>> 15 2546.54 76.3432 3.3785 81.6286 0.7500<br>> .<br>> <br>> <br>> # mode [cm-1] [THz] IR <span>Raman</span> depol<br>> <br>> 1 0.00 0.0000 0.0000 15.6747 0.0716<br>
> <br>> 2 0.00 0.0000 0.0000 0.7718 0.1430<br>> <br>> 3 0.00 0.0000 0.0000 0.1764 0.1189<br>> <br>> 4 0.00 0.0000 0.0000 0.4255 0.1622<br>> <br>> 5 0.00 0.0000 0.0000 1.5205 0.6017<br>> <br>> 6 0.00 0.0000 0.0000 5.1010 0.3780<br>
> <br>> 7 358.03 10.7335 0.2584 1.0997 0.7492<br>> <br>> 8 492.33 14.7598 0.8213 11.7392 0.0331<br>> <br>> 9 626.56 18.7838 2.0445 5.0328 0.0397<br>> <br>> 10 740.99 22.2145 19.5106 7.7263 0.0625<br>
> <br>> 11 834.76 25.0256 2.7362 1.6688 0.6909<br>> <br>> 12 878.99 26.3514 9.5905 2.4451 0.7100<br>> <br>> 13 913.65 27.3904 32.8439 0.2926 0.0616<br>> <br>> 14 923.23 27.6778 39.7587 2.1247 0.6109<br>
> <br>> 15 997.29 29.8981 6.8952 6.7520 0.2172<br>> <br>> 16 1054.03 31.5990 1.6671 0.9369 0.7237<br>> <br>> 17 1070.32 32.0875 11.7048 3.5030 0.7498<br>> <br>> 18 1097.04 32.8883 2.0314 3.0010 0.7119<br>
> <br>> <br>> Thanks in advance<br>> <br>> Xue<br>> <br>> <br>> <br>> <br>> --<br>> Ms. Xue Yong(??)<br>> Department of Physics and Engineering Physics<br>> University of Saskatchewan<br>
> 116 Science Place<br>> Saskatoon, SK S7N 5E2<br>> Canada<br>> Tel: <a href="tel:%2B1%20306%20261%202369" target="_blank" value="+13062612369">+1 306 261 2369</a><br>> <br>> _______________________________________________<br>
> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org" target="_blank"><font color="#0066cc">Pw_forum@pwscf.org</font></a><br>
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<br clear="all"><br>-- <br>
</font></span></div><span><font color="#888888"><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>University of Saskatchewan<br>116 Science Place<br>Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: <a href="tel:%2B1%20306%20261%202369" target="_blank" value="+13062612369">+1 306 261 2369</a></div>
</font></span></div>
</div><br><br clear="all"><br>-- <br><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>University of Saskatchewan<br>116 Science Place<br>Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: +1 306 261 2369</div>
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