[Wannier] projection choosen for MoS2

[JinLuo Cheng]

Dear Xi,
          I think the begin projection for highest 6 valence bands and 
lowest 5 conduction bands maybe taken as
                       Mo:l=2   for d orbits
                        S : l=1   for p orbits.
There are totally 11 orbits. I did this in abinit, the wannier functions 
obtained look good.

Best,
JinLuo

-----------------------------------------------------------
JinLuo Cheng

B-Phot, Floor 9, Building F Pleinlaan 2, 1050 Elsene, Belgium

Email:  jinluocheng.phys at gmail.com, jcheng at b-phot.org
-----------------------------------------------------------

On 2014?03?27? 13:10, Xi Zhu wrote:
> Dear Member;
>
> Could anyone give some suggestion on how to choose the "begin 
> projection" part in MoS2 single layer?
>
> Thanks !
>
>
> XI
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140327/8f7168cf/attachment.html>