[Wannier] projection choosen for MoS2

[Xi Zhu]

Dear JinLuo

Thanks for the reply !

I have tested,  the DISENTANGLE part converged very well,  however, the
WANNIERISE part cannot converge....


   2000    -0.225E-01     6.7455453610     1839.0573668511     444.86  <--
CONV
        O_D=   1587.08767851587.0876785 O_OD=    176.1668017 O_TOT=
1839.0573669 <-- SPRD
 Delta: O_D= -0.28779050.2877905E-01 O_OD=  0.6316350E-02 O_TOT=
-0.2246270E-01 <-- DLTA


can you provide any suggestion?

Thanks very much !



Call
Send SMS
Add to Skype
You'll need Skype CreditFree via Skype


2014-03-27 20:38 GMT+08:00 JinLuo Cheng <jinluocheng.phys at gmail.com>:

>  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年03月27日 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 listWannier at quantum-espresso.orghttp://www.democritos.it/mailman/listinfo/wannier
>
>
>
> _______________________________________________
> 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/20140328/f8e06262/attachment.html>