[Pw_forum] Can QE5.01 do RAMAN with GGA?

[Paolo Giannozzi]

On Fri, 2012-12-14 at 16:44 -0500, Feng Tian wrote:

> I have seen some discussions on the forum about the RAMAN simulations
> using QE. It seems for earlier version of QE, the simulations can only
> be done by LDA and I also tried using GGA, but failed. So, Can anyone
> inform me if QE is capable of doing the simulations 

not that I know. It requires some non-trivial programming of third-order
derivatives of the exchange-correlation functional, if I remember
correctly. I think one could use just the LDA part in the calculation
of the third derivatives with little loss of accuracy, but no warranty

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy