On Mar 16, 2010, at 19:24 , Merlin Meheut wrote: > I have successfully computed Raman spectra with version 4.0.4 of > quantum > espresso (with lraman=.true.), with PBE functional. > With version 4.1.2, I have the following error message: > > from phq_setup : error # 1 > third order derivatives not implemented with GGA > > Have Raman calculation procedures changed between the two versions?
http://www.democritos.it/pipermail/pw_forum/2008-September/010123.html P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
