Dear Quantum Espresso users,
I calculated Raman tensor for two molecules with C2 and Cs point group
symmetry. Below is a snippet of the Raman tensor:
-------------------------------------------------------------------------
C2
Raman tensor for mode B
0.000016 -0.019918 -0.000002
-0.019918 0.000042 0.038907
-0.000002 0.038907 0.000008
Raman tensor for mode A
-0.062958 -0.000018 0.003571
-0.000018 -0.139741 0.000016
0.003571 0.000016 -0.028091
-------------------------------------------------------------------------
Cs
Raman tensor for mode A"
0.000000 -0.000000 -0.000091
-0.000000 0.000000 0.000048
-0.000091 0.000048 0.000000
Raman tensor for mode A'
0.005167 -0.001406 0.000000
-0.001406 0.007422 0.000000
0.000000 0.000000 0.000776
-------------------------------------------------------------------------
I checked the literature and it seems that the Raman tensors for C2 and Cs
should have the same generic form(for example, mode B from C2 should have the
same form as A" from Cs). But from my output above, they have different forms.
Is it just because the basis vectors are different in these two symmetries?
PS: In C2 mode B, element (row, column) 11,13, 22, 31, 33 are supposed to be 0
but they are not quite 0. Same for mode A element 12, 21, 23, 32. What would be
reason causing these elements to have small values?
Thanks,
Weilun Tang
Department of Materials Science and Engineering
Iowa State University
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