Hi All, I have set up a calculation using pw.x -> ph.x -> dynmat.x successfully and plotted myself an IR spectrum. The match to the experimental spectrum is good. However, this is an IR spectrum assuming a powder where the photons are exciting all the modes. I’d now like to calculate the spectrum for a single crystal and specify the electric vector of the photon relative to the crystal. It should preferentially excite certain modes.
Is there a straightforward way to do this using ph.x + dynmat.x? Or perhaps a way to read/print the dipole vectors for each mode so I can dot it with my photon’s e-field? Or another way of thinking about this which is more efficient? (Maybe I missed something in the documentation!) Thanks, Zack _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
