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
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
