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
