[QE-users] Raman spectra with GGA

Karolina Milowska karolina.milowska at gmail.com
Wed Oct 3 17:01:38 CEST 2018


Dear All,

Recently, I have came across files and slides from MASTANI Summer School
from 2014, in particular - the calculation of Raman spectrum of graphene
nanoribbon. I would like to reproduce this example. Unfortunately, version
6.3 doesn't allow me to do that.

This is he error message:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_setup (1):
     third order derivatives not implemented with GGA
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

May I ask you where can I find the version of qe which has this
implementation?

Kind regards,
Karolina
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181003/46064d35/attachment.html>


More information about the users mailing list