[Wien] reg: wannier function

[Swetarekha Ram]

Thank you Sir,

For your reply.

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

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

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

My case.wplotin looks like

3D ORTHO        # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)
 -1  1 -1 1     #x, y, z, divisor of orig
 0  1 -1 1     #x, y, z, divisor of x-end
 -1  0 -1 1     #x, y, z, divisor of y-end
 -1  1  0 1     #x, y, z, divisor of z-end
 20 20 20 0 0 0 # grid points and echo increments
NO              # DEP(HASING)|NO (POST-PROCESSING)
WAN ANG LARGE   # switch ANG|ATU|AU LARGE|SMALL
1  1            # k-point, Wannier index


When I ran  write_wplotin  case
I got like below
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

So I set case.wplotin like above

I try to adjust, but I did not get proper result.

I am little bit confused here,

Can you explain me in detail, such that I can proceed

Thanking You,



Elias Assmann

On Tue, Apr 30, 2013 at 6:42 PM, Elias Assmann <elias.assmann at gmail.com>wrote:

> On 04/29/2013 06:52 PM, Swetarekha Ram wrote:
>
>> But when I am trying to plot the wannier function, it is going out of
>> the cell,
>> and it is not proper also.
>>
>
> Are you using `wplot’ to generate the Wannier plot?  Writing a correct
> case.wplotin file can be a bit tricky.  Could you post the wplotin and the
> positions of your Wannier functions?
>
>
> > I have ran the example file. I got the result fine.
>
> Including plotting?  Which example was that?
>
>
>  And how to extract hopping parameter from this.
>>
>
> Those are in case_hr.dat
>
>         Elias
>
>


-- 
Swetarekha Ram,
Research Scholar,
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