[Wannier] Question on localization of WF

[elchatz at auth.gr]

Hello all,


By fiddling with the convergence parameters both in DFT and Wannier90,  
I was able to achieve an Im/Re ratio of the order 1e-4. The DoS and  
conductance results changed a bit (they look mainly shifted in energy).


Quoting elchatz at auth.gr:

> Hello all,
>
> I would like some clarification on the localization of WFs.
>
> I have calculated bulk transport using Wannier90, however, the Im/Re  
>  ratio of the WFs is on the order of 1e-2 to 1e-3. How can I know if  
>  the conductance results are "accurate"?
>
> Would it suffice for the WFs spread to be smaller than the volume of  
>  the unit cell?

-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109