[QE-users] Raman spectra with GGA

[Lorenzo Paulatto]

On 04/10/2018 10:39, Giuseppe Mattioli wrote:
> If you want to know such shortcuts you should ask Ari, or the Authhors 
> of the graphene nanoribbon paper (if you find it, because it is not 
> cited in the slides).
The additional required terms for GGA are actually implemented in the 
d3q code, for the case where the perturbation is a phonon. It would be 
not too difficult to convert the code to treat an electric field. If you 
find someone who has these four qualities:
1. has some spare time
2. has a minimum knowledge of the code
3. is willing to do it for free except maybe third author in a paper in 
five years
4. likes to get emails like "dear [your name mispelled] i want to do 
raman of poo with espresso, but did converge. please help now"

Then, I can provide some help with the implementation.

kind regards

-- 
Lorenzo Paulatto - IMPMC Paris, CNRS - SU