[Wannier] How to set num_wann?

[Nicola Marzari]

On 11/08/2013 03:09, Zikui Liu wrote:
> Dear all,
>
> I am a new user of wannier90. I have a quick question to ask you for
> help, i.e.
>
> How to set num_wann in a ".win" file?
>
> Does it equal to the number of valence bands?
>
> Thank you in advance.
>
> Zikui
>


Dear Zikui,

it is the number of Wannier functions you want.

It would be say 4 for an insulator (e.g. GaAs) where you want to
transform the entire valence manifold.

But, in the same system, it could be 1 (e.g. to transform the lower 
valence band)), 3 (for the upper 3 valence bands), 8 (to transform
both occupied and empty manifold - with the need also of 
disentanglement...).

				nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL