<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><div dir="ltr" data-setdir="false">Dear Quantum Espresso community members, </div><div><br></div><div dir="ltr" data-setdir="false">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)</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Then, I got the following output:</div><div> </div><div> Polarizability (A^3 units)</div><div> multiply by 0.432457 for Clausius-Mossotti correction</div><div> 146.213584 -0.000827 -0.566214</div><div> -0.000827 172.573002 -0.000047</div><div> -0.566214 -0.000047 190.746756</div><div><br></div><div> IR activities are in (D/A)^2/amu units</div><div dir="ltr" data-setdir="false"> <span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Raman activities are in A^4/amu units</span></span></div><div> multiply Raman by 0.187019 for Clausius-Mossotti correction</div><div><br></div><div># mode [cm-1] [THz] IR Raman depol.fact</div><div> 1 -0.00 -0.0000 0.0000 0.1540 0.6669</div><div> 2 -0.00 -0.0000 0.0000 0.2846 0.4499</div><div> 3 0.00 0.0000 0.0000 0.1900 0.4749</div><div> 4 22.44 0.6727 0.1435 30.4644 0.7500</div><div> 5 22.98 0.6891 1.0306 16.3257 0.1612</div></div><div><br></div><div dir="ltr" data-setdir="false"> <div><p>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.</p><p>Specifically, I have two questions:</p><ol><li>Can "Raman activities" from Quantum Espresso output be directly compared to the Raman intensity observed in a non-resonance Raman experiment?</li><li>If yes, could you please explain the approach for this comparison, or if there are specific conversion factors or adjustments that should be applied</li></ol></div></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Sorry for the naive question.</span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br></span></span></span></span></span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Sincerely,</span></span></span></span></span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br></span></span></span></span></span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Hsin Ying </span></span></span></span></span></span></div><div dir="ltr" data-setdir="false"><br></div><br></div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br><table style="border-top: 1px solid #D3D4DE;"><tr><td style="width: 55px; padding-top: 13px;"><a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank"><img src="https://s-install.avcdn.net/ipm/preview/icons/icon-envelope-tick-green-avg-v1.png" alt="" width="46" height="29" style="width: 46px; height: 29px;"></a></td><td style="width: 470px; padding-top: 12px; color: #41424e; font-size: 13px; font-family: Arial, Helvetica, sans-serif; line-height: 18px;">乾淨無病毒。<a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank" style="color: #4453ea;">www.avg.com</a></td></tr></table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div></body></html>