can u explain me the procedure for calculating ramman spectra in esp[resso i am a new user
b d sahoo mumbai barc On Tue, Nov 1, 2011 at 2:10 AM, wumindt2 <wumindt2 at zju.edu.cn> wrote: > Dear All, > > I calculated the Raman intensity of quartz and got the result shown below. > To plot the Raman spectra, colume [cm-1] should be the x axis, is colume > [Raman] > exactly the y axis? And what's the meaning of the [depol] colume? > > 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? > > Thanks for any help! > " > IR cross sections are in (D/A)^2/amu units > Raman cross sections are in A^4/amu units > multiply Raman by 0.435857 for Clausius-Mossotti correction > > # mode [cm-1] [THz] IR Raman depol > 1 0.00 0.0000 0.0000 117648.2478 0.0796 > 2 0.00 0.0000 0.0000 54851.8779 0.0878 > 3 0.00 0.0000 0.0000 5721.3899 0.1088 > 4 0.00 0.0000 0.0000 27197.6383 0.0792 > 5 0.00 0.0000 0.0000 147366.7743 0.0728 > 6 0.00 0.0000 0.0000 79591.1052 0.0839 > 7 134.34 4.0273 0.0005 11088.3162 0.6209 > 8 240.10 7.1981 0.1622 16185.7766 0.1558 > 9 241.21 7.2313 0.2024 24875.8773 0.1058 > 10 314.53 9.4293 3.0075 5175.3355 0.2916 > 11 328.75 9.8557 0.1138 17701.2140 0.6847 > 12 346.33 10.3827 3.1900 13146.6141 0.1307 > 13 390.34 11.7020 0.1564 53220.0070 0.0658 > 14 405.27 12.1496 9.5614 5754.0126 0.2673 > 15 434.56 13.0277 5.7052 303619.7884 0.0609 > 16 470.12 14.0938 5.8666 2135.0450 0.5859 > 17 551.14 16.5227 5.7194 5307.8446 0.7482 > 18 663.69 19.8969 2.9906 11422.0326 0.7170 > 19 664.81 19.9304 0.5153 14523.9240 0.4764 > 20 679.62 20.3742 16.2637 2261.0076 0.2333 > 21 745.02 22.3351 8.9307 157046.7356 0.1277 > 22 835.16 25.0373 11.9576 5478.4532 0.6700 > 23 924.96 27.7294 18.0245 18670.7483 0.2741 > 24 985.40 29.5415 40.4317 10913.6235 0.3922 > 25 996.49 29.8738 20.1984 46086.8553 0.5930 > 26 1052.71 31.5592 13.6824 14469.3320 0.4908 > 27 1069.38 32.0591 0.0030 39309.3312 0.7484 > > Min WU > University of Saskachewan, Cananda > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111101/b091a178/attachment.htm