[QE-users] Question about the relations between Raman activities and Raman intensities dynmat.x

[Thermo Boltzmann]

Dear Quantum Espresso community members,    
I am a graduate student currently calculated the computed Raman spectrum of my compound, which is a crystal by dynmat.x (after I did the geometry optimization with pw.x and phonon calculation with ph.x)
Then, I got the following output:     Polarizability (A^3 units)     multiply by 0.432457 for Clausius-Mossotti correction       146.213584   -0.000827   -0.566214        -0.000827  172.573002   -0.000047        -0.566214   -0.000047  190.746756
     IR activities are in (D/A)^2/amu units     Raman activities are in A^4/amu units     multiply Raman by 0.187019 for Clausius-Mossotti correction
# mode   [cm-1]    [THz]      IR          Raman   depol.fact    1     -0.00   -0.0000    0.0000         0.1540    0.6669    2     -0.00   -0.0000    0.0000         0.2846    0.4499    3      0.00    0.0000    0.0000         0.1900    0.4749    4     22.44    0.6727    0.1435        30.4644    0.7500    5     22.98    0.6891    1.0306        16.3257    0.1612
 
I am currently analyzing the computed Raman spectrum output of my compound. I noticed that the output provides "Raman activities" in units of A^4/amu, which prompted a few questions regarding how this information might be compared to experimental Raman intensity measurements.

Specifically, I have two questions:
   
   - Can "Raman activities" from Quantum Espresso output be directly compared to the Raman intensity observed in a non-resonance Raman experiment?
   - If yes, could you please explain the approach for this comparison, or if there are specific conversion factors or adjustments that should be applied
Sorry for the naive question.
Sincerely,
Hsin Ying 



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