Dear PWSCF users,
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?
Thanks in advance...
sincerely,
Merlin
(University of Toulouse, France)
--
Merlin M?heut
Maitre de conf?rences
LMTG- Universit? Paul Sabatier Toulouse 3
14 avenue Edoaurd Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60
Mobile: (+33) 6 34 67 57 02
