[Wannier] Energy mismatch among symmetry equivalent states in silicon

Nicola Marzari nicola.marzari at epfl.ch
Fri Sep 2 00:11:08 CEST 2016

On 01/09/2016 21:27, Vahid Askarpour wrote:
> So with 8 bands, I get smaller spreads but the energy mismatch appears. It seems that I get better WFs with 8 bands than 4 bands. Or perhaps I am
> missing something here.

Well, what does better mean? More localized allows for smoother
interpolation, but symmetry is also important.

The part of the manifold that comes from conduction is disentangled
from a larger group of empty bands, and the resulting Wannier functions
do not satisfy the symmetries of the crystal.

Of course, the more kpoints you use, the more you will force the
interpolation to go through the real calculated eigenvalues.


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

More information about the Wannier mailing list