[Pw_forum] Raman spectra calculation using QE

[bhabya sahoo]

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://lists.quantum-espresso.org/pipermail/users/attachments/20111101/b091a178/attachment.html>