[Pw_forum] wannier function

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Fri Dec 10 03:42:42 CET 2010

Dear Min Wu,

you need, at a minimum, to mix 4 bands for each silicon
atom, to get 4 sp3 hybrids for each silicon atom.

In the first case, you have two silicon atoms per unit cell;
in the second case, one.


On 12/9/10 11:16 PM, wumindt2 wrote:
> Dear all,
> I tested the example of wannier90.x and have a problem here.
> For the Si calculation (example11), we need to include the 4 highest 
> valence bands and the 4 lowest conduction bands
> to make a sp3 projection on Si atoms.
> However, in the case of Silane (example07), we only need all the 4 bands 
> to make a sp3 projection on Si atom.
> Why we need different number of bands to form sp3 projection for these 
> two material?
> Thanks for any idea.
> Min Wu
> 2010-12-9

Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

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