[Pw_forum] error in the Raman calculation

[Paolo Giannozzi]

On Tue, 2011-03-22 at 20:25 +0800, Wang Di wrote:

>                      ecutwfc = 80 ,
>                      ecutrho = 640 ,

you shouldn't specify a value for ecutrho different from 80*4 = 320
unless you have ultrasoft pseudopotentials ..

>    Li    6.94100  03-LiLi.GGA.fhi.UPF 
>     O   15.99940  08-O.GGA.fhi.UPF 
>     B   10.81100  05-B.GGA.fhi.UPF 

...which you do not have, and in any case...

>                       lraman = .true.,

...are not impolemented for Raman calculations

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