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
