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
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