[Wannier] How to set num_wann?

Nicola Marzari nicola.marzari at epfl.ch
Sun Aug 11 12:37:39 CEST 2013

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 


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

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