[Pw_forum] Phonon calculation

mazouz moulay mazouz_moulay at yahoo.fr
Thu Apr 23 14:44:33 CEST 2009

Dear all,
I perfomed a calculation on  TlAs, the electronic band shows a semi-metallic behavior, and I want to calculate the phonons dispersion, in this case, we  use the metallic option in the scf input  or we consider this compound as semiconductor in order to have the dynamical properties (Born effective  charge and the dielectric tensor)?
Thanks you in advance.
 Moulay Mazouz
Département de Physique
Université des Sciences et de la Technologie d'Oran. 
USTO. Oran. Algérie

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090423/32dd09e3/attachment.html>

More information about the users mailing list