[Wien] x w2w in wien2wannier

[Elias Assmann]

On 10/27/2015 04:29 PM, Yue-Wen Fang wrote:
> I found a lecture note written by you where an example of GaAs was
> presented.

Those are actually Oleg Rubel's notes from a Wien2k workshop.

>  Final State
>   WF centre and spread    1  (  0.000000,  0.000000,  0.000000 )    
> 1.92014359
>   WF centre and spread    2  (  0.000000,  0.000000,  0.000000 )    
> 5.87323243
>   WF centre and spread    3  (  0.000000,  0.000000,  0.000000 )    
> 5.87323243
>   WF centre and spread    4  (  0.000000,  0.000000,  0.000000 )    
> 5.87323205
> *  WF centre and spread    5  ( -1.413301,  1.413301, -1.413301 )    
> 1.62562519*
> *  WF centre and spread    6  ( -1.413299,  1.413300, -1.413300 )    
> 3.82132703*
> *  WF centre and spread    7  ( -1.413300,  1.413299, -1.413300 )    
> 3.82132703*
> *  WF centre and spread    8  ( -1.413300,  1.413300, -1.413299 )    
> 3.82132668*
> 
> In your lecture notes, it shows that WF’s 1-4 are all positioned at the
> origin (atom 1), WF’s 5-8 are centred at the 2nd atom. For me, WF's 5-8
> are out of the primitive cell of GaAs model. Is it reasonable? What
> physic is indicated by the change of WF centre?

This is probably okay due to periodic repetition of the unit cell.
Wannier90 can be a bit unpredictable in that regard.


-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩

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