[Wannier] projection choosen for MoS2

JinLuo Cheng jinluocheng.phys at gmail.com
Thu Mar 27 13:38:55 CET 2014


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
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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
>
>
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