[QE-developers] Raman with LDA+U possible

フォンスポール J paulfons at keio.jp
Fri Jul 22 11:29:13 CEST 2022


Hi all.

 I have been trying out QE 7.1 to do a variety of calculations although I have been  primarily a Vasp user to date. I noticed that ph.x can now do phonon calculations with LDA+U and have successfuly calculated phonon spectra for an antiferromagnetic system with a Hubbard U. The scf/phonon calculation works fine, but I would like to calculate Raman intensities. I tried the lraman flag and encountered the error “The phonon code with Raman and Hubbard U is not implemented”. Is this something that is on the drawing boards to be implemented.  I am under the impression (correct me if I am wrong) that only Vasp and phon3py seem to be capable of calculating Raman intensities (and linewidths) with LDA+U (Castep does nice Raman capability, but magnetic systems have yet to be implemented). Is Vasp+phon3py the only choice?




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