[QE-users] raman calculate

[yifeng zhao]

hello everyone
    Here, i  calculate the raman activities by using qe, and i got the
results as following:
     IR activities are in (D/A)^2/amu units
     Raman activities are in A^4/amu units
     multiply Raman by 0.018162 for Clausius-Mossotti correction

# mode   [cm-1]    [THz]      IR          Raman   depol.fact
    1     -0.00   -0.0000    0.0000         0.0000    0.5984
    2      0.00    0.0000    0.0000         0.0000    0.6935
    3      0.00    0.0000    0.0000         0.0000    0.6140
    4     33.36    1.0002    0.0000       810.2818    0.7500
    5     36.97    1.1084    0.0000      1239.0283    0.4657
    6     63.24    1.8960    0.0000       225.4473    0.7500
    7     68.71    2.0600    0.0000         0.0000    0.5901
    8     70.53    2.1144    0.0000      8023.1867    0.5589
    9     71.02    2.1292    0.0000      2130.4302    0.7500
   10     72.49    2.1733    0.7550         0.0000    0.5845
   11     76.67    2.2985    1.1610         0.0000    0.5585
   12     95.73    2.8698    0.0000       866.0584    0.7500
   13    150.43    4.5098   28.2891         0.0000    0.7496
   14    152.88    4.5831    0.0000     29689.3253    0.7500
   15    160.63    4.8157    0.0000         0.0000    0.7495
   16    164.66    4.9365    0.0000       680.0076    0.7500
   17    167.45    5.0199   20.3599         0.0000    0.1052
   18    172.07    5.1584    5.4625         0.0000    0.1225
   19    172.40    5.1684    0.0000     43805.6625    0.1204
   20    183.33    5.4961   14.6954         0.0000    0.0170
   21    188.67    5.6561    0.0000     61283.0287    0.0320
   22    192.24    5.7633    0.0000        85.9871    0.7500
   23    196.27    5.8840    3.6312         0.0000    0.0163
   24    217.73    6.5274    0.0000       672.4806    0.7500
 and i want to konw the meaning of five and six rows. Thanks for your reply.


Yours
yzfyz
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210420/8916a96f/attachment.html>