[Wannier] projection choosen for MoS2

[Aron Szabo]

Dear Xi,

If you use only the 7 highest valence bands, and 4 lowest conduction 
bands (by setting the exclude_bands option), then you don't need to do 
the disentangle part at all, because they are separated from the higher 
and lower bands. Check the band structure you got from your DFT 
calculation, to see if it looks correct, and set either the bands you 
want to use, or the energy window accordingly. You are probably using 
different bands now. Also, make sure that the wavefunction you are using 
was fully converged when creating the projections and overlaps. If 
everything goes fine, with the Mo:d and S:p initial projections all the 
11 spreads should be around 1-2 Ang^2 even after the first step.

Best,
Aron Szabo

(PhD student at IIS, ETH Zurich)

On 03/28/2014 12:31 PM, Xi Zhu wrote:
> 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= 1587.08767851587.0876785O_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 !
>
>
>
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>
> 2014-03-27 20:38 GMT+08:00 JinLuo Cheng <jinluocheng.phys at gmail.com 
> <mailto: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  <mailto:jinluocheng.phys at gmail.com>,jcheng at b-phot.org  <mailto: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
>>
>>
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