<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE users,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have calculated the Raman spectra by ph.x and get the Raman intensities as follows,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span> IR activities are in (D/A)^2/amu units<br>
</span>
<div> Raman activities are in A^4/amu units<br>
</div>
<div> multiply Raman by 0.000001 for Clausius-Mossotti correction<br>
</div>
<div><br>
</div>
<div># mode [cm-1] [THz] IR Raman depol.fact<br>
</div>
<div> 1 -132.65 -3.9767 6224.9445*************** 0.7500<br>
</div>
<div> 2 -0.00 -0.0000 0.0000*************** 0.3332<br>
</div>
<div> 3 -0.00 -0.0000 0.0000*************** 0.3332<br>
</div>
<div> 4 0.00 0.0000 0.0000*************** 0.3331<br>
</div>
<div> 5 55.93 1.6768 0.1942*************** 0.3333<br>
</div>
<div> 6 61.24 1.8359 1.5977*************** 0.3331<br>
</div>
<div> 7 73.29 2.1972 2862.4215*************** 0.7500<br>
</div>
<div> 8 99.27 2.9760 7.5900*************** 0.3336<br>
</div>
<div> 9 129.70 3.8884 0.6027*************** 0.3321<br>
</div>
<div> 10 136.35 4.0876 1619.7360*************** 0.7500<br>
</div>
<div> 11 152.66 4.5767 4.2782*************** 0.7500<br>
</div>
<div> 12 164.29 4.9252 42.3535*************** 0.7500<br>
</div>
<div> 13 171.17 5.1314 0.1938*************** 0.3334<br>
</div>
<div> 14 192.50 5.7710 3.6353*************** 0.3335<br>
</div>
<div> 15 199.52 5.9813 623.13561303043985.7990 0.7500<br>
</div>
<div> 16 227.40 6.8172 0.4717*************** 0.3338<br>
</div>
<div> 17 231.12 6.9289 74.5713 6335725.3238 0.7500<br>
</div>
<div> 18 236.53 7.0910 2.1405*************** 0.3335<br>
</div>
<div> 19 247.65 7.424413167.8731*************** 0.7500<br>
</div>
<div> 20 254.81 7.6391 375.5599 924738689.4870 0.7500<br>
</div>
<div> 21 260.20 7.8007 1.5258*************** 0.3338<br>
</div>
<div> 22 279.70 8.3852 13.7148*************** 0.3336<br>
</div>
<div> 23 284.70 8.5351 1053.99555778848095.7018 0.7500<br>
</div>
<div> 24 293.13 8.7877 9.5205*************** 0.3327<br>
</div>
<div> 25 299.36 8.9746 129.1377*************** 0.7500<br>
</div>
<div> 26 326.30 9.7821 2.3697*************** 0.3339<br>
</div>
<div> 27 334.88 10.0394 5614.3467*************** 0.7500<br>
</div>
<div> 28 338.50 10.1481 1.3735*************** 0.3337<br>
</div>
<div> 29 340.61 10.2113 10.7158*************** 0.3340<br>
</div>
<div> 30 340.99 10.2227 325.4911*************** 0.7500<br>
</div>
<div> 31 359.49 10.7773 0.3363*************** 0.3267<br>
</div>
<div> 32 370.87 11.1185 18.9922*************** 0.7500<br>
</div>
<div> 33 374.46 11.2262 37.0938*************** 0.3314<br>
</div>
<div> 34 393.04 11.7832 4951.81453931512482.2281 0.7500<br>
</div>
<div> 35 403.76 12.1046 10.8484*************** 0.3309<br>
</div>
<div> 36 406.49 12.1862 4720.95178962330416.6185 0.7500<br>
</div>
<div> 37 407.41 12.2139 7.0313*************** 0.3353<br>
</div>
<div> 38 415.81 12.4656 36.3063*************** 0.3334<br>
</div>
<div> 39 427.99 12.8309 10.6447*************** 0.3332<br>
</div>
<div> 40 431.00 12.9211 18.1921*************** 0.3281<br>
</div>
<div> 41 436.31 13.0802 1775.7072*************** 0.7500<br>
</div>
<div> 42 468.14 14.0345 6612.6368*************** 0.7500<br>
</div>
<div> 43 473.72 14.2017 41.1439*************** 0.3336<br>
</div>
<div> 44 506.16 15.1744 1211.1033*************** 0.7500<br>
</div>
<div> 45 522.95 15.6777 1.7979*************** 0.3347<br>
</div>
<div> 46 524.65 15.7287 0.8167*************** 0.3328<br>
</div>
<div> 47 559.06 16.7603 34.3926*************** 0.3327<br>
</div>
<div> 48 586.02 17.5684 4895.2187*************** 0.7500<br>
</div>
<div> 49 633.11 18.9802 11.6471*************** 0.3324<br>
</div>
<div> 50 638.11 19.1299 15.8959*************** 0.7500<br>
</div>
<div> 51 685.95 20.5643 8.3392*************** 0.7500<br>
</div>
<div> 52 692.27 20.7538 2.7836*************** 0.3334<br>
</div>
<div> 53 703.04 21.0766 2.1454*************** 0.3336<br>
</div>
<div> 54 725.66 21.7549 7529.1042*************** 0.7500<br>
</div>
<div> 55 736.93 22.0927 850.2925*************** 0.7500<br>
</div>
<div> 56 746.10 22.3676 3.3009*************** 0.3261<br>
</div>
<div> 57 760.42 22.7968 911.4855 76192109.8502 0.7500<br>
</div>
<div> 58 766.71 22.9855 0.7758*************** 0.3328<br>
</div>
<div> 59 786.24 23.5709 726.5002*************** 0.7500<br>
</div>
<div> 60 797.73 23.9154 0.2180*************** 0.3330<br>
</div>
<div> 61 813.80 24.3970 9156.5851*************** 0.7500<br>
</div>
<div> 62 876.84 26.2869 567.6225*************** 0.7500<br>
</div>
<div> 63 883.24 26.4788 17.4348*************** 0.3339<br>
</div>
<div> 64 1289.86 38.6691 680.4280*************** 0.7500<br>
</div>
<div> 65 1362.25 40.8393 15.1486*************** 0.3346<br>
</div>
<div> 66 1390.64 41.6903 72.6733*************** 0.3295<br>
</div>
<div> 67 1426.65 42.7700 9.9833*************** 0.3366<br>
</div>
<div> 68 1514.52 45.4042 5221.9648*************** 0.7500<br>
</div>
<div> 69 1579.40 47.3493 350.1846*************** 0.3321<br>
</div>
<span></span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Unfortunately, it seem that the value of raman intensities are out of the range. Please advise to get the Raman intensities, can we obtain the raman intensities from the output file of ph.x manually instead of dynmat.x</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Best</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Clarence</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
City University of Hong kong</div>
</body>
</html>