Dear Rijan, Indeed the computation of Raman intensities is limited to LDA and Norm-conserving pseudopotentials.
There is an alternative way to compute both phonons (i.e. peak positions) and intensities (of each mode). You have to use finite differences for the phonons and finite electric fields for the intensities (if you want to know the theory, look at Umari and Pasquarello, Diamonds and Related Materials, 2005). These routines are in QE, nevertheless you will need to do the steps by hand. Currently, we have an automated workflow for doing such calculations in AiiDA, which is a workflow manager that automates complex workflows, for QE and other quantum codes. The code will be published very soon, and we plan to send an email here once it is published. So, at the moment, if you are interested, you can have a look at the demonstration of AiiDA + QE (https://aiida-qe-demo.readthedocs.io/en/latest/), and then get your local implementation and install aiida (https://aiida.net) aiida-quantum espresso, which is the main block for the future package we will release. HTH, Lorenzo Inviato da iPhone > Il giorno 11 mag 2023, alle ore 07:55, Karkee, Rijan via users > <[email protected]> ha scritto: > > > Hello Developers, > > > > I saw some plots of Raman spectra in the tutorial on DFT+U. I was wondering > if Raman spectra with DFT+U and/or DFT+U+V will be implemented anytime soon > or if is there any simpler way to add in the code in order for it to have > Raman with DFT+U? > > As of now, I found that Raman is not implemented with DFT+U. > > > > Thank you, > > Best > > Rijan Karkee > > _______________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
