see the examples of espresso. there u can find the answer of your question.<div><br></div><div>wishes</div><div>SKG<br><br><div class="gmail_quote">On Tue, Nov 1, 2011 at 9:56 AM, bhabya sahoo <span dir="ltr"><<a href="mailto:bdslipun@gmail.com">bdslipun@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">can u explain me the procedure for calculating ramman spectra in esp[resso<div><br></div><div>i am a new user</div><div>
<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>b d sahoo</div>
<div>mumbai barc</div><div><div></div><div class="h5"><div><br><br><div class="gmail_quote">On Tue, Nov 1, 2011 at 2:10 AM, wumindt2 <span dir="ltr"><<a href="mailto:wumindt2@zju.edu.cn" target="_blank">wumindt2@zju.edu.cn</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear All,<br>
<br>
I calculated the Raman intensity of quartz and got the result shown below.<br>
To plot the Raman spectra, colume [cm-1] should be the x axis, is colume [Raman]<br>
exactly the y axis? And what's the meaning of the [depol] colume?<br>
<br>
By the way, since epsil can only be calculated at q=0, does it mean there is no convergence test of Raman spectra with respect to q point?<br>
<br>
Thanks for any help!<br>
"<br>
IR cross sections are in (D/A)^2/amu units<br>
Raman cross sections are in A^4/amu units<br>
multiply Raman by 0.435857 for Clausius-Mossotti correction<br>
<br>
# mode [cm-1] [THz] IR Raman depol<br>
1 0.00 0.0000 0.0000 117648.2478 0.0796<br>
2 0.00 0.0000 0.0000 54851.8779 0.0878<br>
3 0.00 0.0000 0.0000 5721.3899 0.1088<br>
4 0.00 0.0000 0.0000 27197.6383 0.0792<br>
5 0.00 0.0000 0.0000 147366.7743 0.0728<br>
6 0.00 0.0000 0.0000 79591.1052 0.0839<br>
7 134.34 4.0273 0.0005 11088.3162 0.6209<br>
8 240.10 7.1981 0.1622 16185.7766 0.1558<br>
9 241.21 7.2313 0.2024 24875.8773 0.1058<br>
10 314.53 9.4293 3.0075 5175.3355 0.2916<br>
11 328.75 9.8557 0.1138 17701.2140 0.6847<br>
12 346.33 10.3827 3.1900 13146.6141 0.1307<br>
13 390.34 11.7020 0.1564 53220.0070 0.0658<br>
14 405.27 12.1496 9.5614 5754.0126 0.2673<br>
15 434.56 13.0277 5.7052 303619.7884 0.0609<br>
16 470.12 14.0938 5.8666 2135.0450 0.5859<br>
17 551.14 16.5227 5.7194 5307.8446 0.7482<br>
18 663.69 19.8969 2.9906 11422.0326 0.7170<br>
19 664.81 19.9304 0.5153 14523.9240 0.4764<br>
20 679.62 20.3742 16.2637 2261.0076 0.2333<br>
21 745.02 22.3351 8.9307 157046.7356 0.1277<br>
22 835.16 25.0373 11.9576 5478.4532 0.6700<br>
23 924.96 27.7294 18.0245 18670.7483 0.2741<br>
24 985.40 29.5415 40.4317 10913.6235 0.3922<br>
25 996.49 29.8738 20.1984 46086.8553 0.5930<br>
26 1052.71 31.5592 13.6824 14469.3320 0.4908<br>
27 1069.38 32.0591 0.0030 39309.3312 0.7484<br>
<br>
Min WU<br>
University of Saskachewan, Cananda<br>
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</blockquote></div><br></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><b><font color="#333333">Dr. Sanjeev Kumar Gupta</font></b><font color="#333333"><br><b>Post Doctoral Fellow,<br><i>(Ministry of New and Renewable Energy</i>)<br>
Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, India</b></font><br><br>
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