[Wannier] Dissimilar results in band structures for a system obtained from Wannier90

[Nicola Marzari]

On 29/06/2015 15:38, Seyed Mojtaba Rezaei Sani wrote:
> Dear Nicola,
>
> Thanks. Phosphorene has four P atoms in its unit cell so considering 10
> valence bands and therefore 10 WFs, we can't fit a projection of s
> orbital on every atom and bond to this number.


Dear Seyed,


why not?

3 bonds for every atom = 12 bonds for every unit cell, shared by two
atoms = 6 WFs with s projections mid-bond

4 atoms = 4 WFs with s projections on each atom

Total, 10 projections.

				nicola




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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL