[Wien] reg: wannier function
swetarekharam at gmail.com
Tue Apr 30 16:14:25 CEST 2013
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 )
Sum of centres and spreads ( -2.111410, 0.693397, -0.087996 )
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
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
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