[Pw_forum] Raman spectra calculation using QE

[wumindt2]

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