[QE-developers] Raman with LDA+U possible

[Paolo Giannozzi]

Hi

you may compute the (nonresonant) Raman tensors as numerical derivatives 
of the dielectric tensor (that can be computed with DFT+U, I think). 
Implementing Raman with DFT+U and linear response would be  major effort 
and it is not going to happen any time soon, I am afraid

Paolo

On 7/22/22 11:29, フォンスポール Ｊ wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222