[Wien] reg: wannier function

[Elias Assmann]

On 04/30/2013 04:14 PM, Swetarekha Ram wrote:
> I could understand, that I have to adjust the case.wplotin file.
> I have ran the SrVO3 compounds, And I have got the result.
> Now what I am trying for is the prototype structure, ABY3 type

So this is also a perovskite?

> Here is the my case_centres.xyz
>
> X          7.70968951       0.69339674       9.73310398
> Y         0.00000000       2.59855000       2.59855000
> Y         2.59855000       0.00000000       2.59855000
> Y         2.59855000       2.59855000       0.00000000
>   A         0.00000000       0.00000000       0.00000000
> B          2.59855000       2.59855000       2.59855000

> WF centre and spread    1  ( -2.111410,  0.693397, -0.087996 )
> 121.89828660
>
>     Sum of centres and spreads ( -2.111410,  0.693397, -0.087996 )
> 121.89828660

This is from the case.wout file, yes?

I think something is wrong with your Wannier projection.  The spread is 
huge and the center is nowhere near the B atom.

> I have asked for the wannier function only for one orbital (in the case
> for B atom p orbital)

I think you need to think about whether this makes sense, both from a 
physics point of view, and whether it is something one can reasonably 
expect Wannier90 to do.  If you really want only one p-orbital, likely 
you have to at least include more bands and use disentanglement.  Or did 
you already do that?

HTH,

	Elias