[Wannier] projection choosen for MoS2

JinLuo Cheng jinluocheng.phys at gmail.com
Fri Mar 28 14:22:25 CET 2014


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?03?28? 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= 1587.08767851587.0876785O_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 !
>>
>>
>>
>> Call
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>> 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 
>> <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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>>
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