[Pw_forum] w90: existing...non symmetric k points neighbours

[Gabriele Sclauzero]

Elie Moujaes wrote:
> Dear All, I am trying to run the wannier90.x command for graphene and I 
> keep on having the following error:
>  
> 
> Exiting.......
>  Non-symmetric k-point neighbours!
> 
>  
> I have changed the grid points but in vain. Please anyone can tell me 
> how can i avoid this error. Here is the list of k-points I am using:
>  
>  
>  
> 
> mp_grid : 4 4 4
> 
>  
> 
>  
> 
> begin kpoints
> 
>   0.00000000  0.00000000  0.00000000
> 
>   0.01000000  0.01000000  0.00000000
> 
>   0.02000000  0.02000000  0.00000000

[...]
> 
>   0.21000000  0.21000000  0.00000000
> 
>   0.22000000  0.22000000  0.00000000
> 
>   0.23000000  0.23000000  0.00000000
> 
>   0.25000000  0.25000000  0.00000000
> 
>   0.27000000  0.27000000  0.00000000
> 
>   0.29000000  0.29000000  0.00000000
> 
>   0.31000000  0.31000000  0.00000000
> 
>   0.33000000  0.33000000  0.00000000

Why do you skip some k-points here?

0.24 0.24 0.00
0.26 0.26 0.00
...
and many others.

Perhaps you have to specify a more regular grid.


GS

-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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