[Pw_forum] Problem with raman calculations

[Merlin Meheut]

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 Méheut
Maitre de conférences 
LMTG- Université 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