[Q-e-developers] Error in Phonon Code_Spin orbit coupling calculation

[Nicola Marzari]

On 29/06/2016 08:26, Paolo Giannozzi wrote:
> Is anybody interested in maintaining the spin-orbit case for phonon?
>
> Paolo
>

Ciao Paolo,


we would really need it - a lot of the interesting 2d materials have
strong spin-orbit, and all the thermodynamics + inelastic transport might
be affected. In general I also think we should push qe for topological
materials, and antimo is working on a validated pseudopotential table
for relativistic potentials.

			nicola
-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project