[Pw_forum] q-points in the phonon calculations

Elie M elie.moujaes at hotmail.co.uk
Thu Aug 30 19:19:44 CEST 2012


Dear all,
I am doing phonon calculations at the Dirac K point of a graphene allotrope and I am getting two negative frequencies (almost degenerate). I need to confirm something regarding the units of the q-points. Should they be in terms of b1, b2 and b3, the reciprocal lattice vectors or in cartesian coordinates in terms of 2Pi/a? Is this written somewhere in the Guide...

Reagrds
Elie Moukaesuniversity of NottinghamNG7 2RDUK
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120830/25d6533c/attachment.html>


More information about the users mailing list