[Wannier] projection choosen for MoS2

[Xi Zhu]

Thanks for your help, JingLuo and Aron,  the problem is solved.

Have a nice weekend.

Xi


2014-03-28 21:22 GMT+08:00 JinLuo Cheng <jinluocheng.phys at gmail.com>:

>  Dear Xi,
>
> Yes, Aron is right. It should be 7 highest valence bands and 4 lowest
> conduction bands. His suggestions are very likely the reason why you got
> those big spreads after 2000 steps (usually my max iter step is set as
> 200).
>
> Beside, if you are also using ABINIT, you need to turn on the option
>          w90iniprj 2
> and also turn on the guild centre option in Wannier90  :
>          guiding_centres = TRUE
> to use the beginning projection.
>
>
> 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28日 13:28, Aron Szabo wrote:
>
> 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=   1587.08767851587.0876785 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 !
>
>
>
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>
> 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
>>
>>
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