[Wannier] Extra bands in Frozen window

[SRKC Sharma Yamijala]

Dear all,

Can some body comment on this unusual observation? It will be really
helpful to me to proceed further.

Sincerely,
Sharma.







********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Mon, Feb 16, 2015 at 9:35 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> Dear all,
>
> I am getting extra bands in the frozen window energy range, which I
> suppose shouldn't come according to the definition of the window. I have
> observed this behavior consistently in my system (BaRuO3 in 4H phase, i.e.
> hexagonal symmetry) when I tried to project d-orbitals on to Ru atoms.
>
> I have attached the drive-links containing the required files for
> wannier90 along with the original bandstructure (unscaled.agr) from
> espresso for reference. In the attached files I have performed the
> calculations with 4*4*4 mesh, but, I have observed the same behavior even
> with 12*12*12 mesh.
>
> Could you please let me know, where I am going wrong?
>
> Thanking you,
> Sincerely,
> Sharma.
>
>  baruo3.amn
> <https://docs.google.com/file/d/0B7l7TJgy0hzhWnh0YUdKbVRhbms/edit?usp=drive_web>
>
>  baruo3.eig
> <https://docs.google.com/file/d/0B7l7TJgy0hzhZHVIdHF5OHZCUVk/edit?usp=drive_web>
>
>  baruo3.mmn
> <https://docs.google.com/file/d/0B7l7TJgy0hzhVGFlVXhTTEdlVjQ/edit?usp=drive_web>
>
>  baruo3.nnkp
> <https://docs.google.com/file/d/0B7l7TJgy0hzhUXlxWnpLcUhlZWM/edit?usp=drive_web>
>
>  baruo3.win
> <https://docs.google.com/file/d/0B7l7TJgy0hzhc09LQUM5VW1pS1E/edit?usp=drive_web>
>
>  baruo3.wout
> <https://docs.google.com/file/d/0B7l7TJgy0hzhWVFiSjVNa196c2s/edit?usp=drive_web>
>
>  baruo3_band.agr
> <https://docs.google.com/file/d/0B7l7TJgy0hzhaWZUUUxickpVdVU/edit?usp=drive_web>
>
>  unscaled.agr
> <https://docs.google.com/file/d/0B7l7TJgy0hzhRTFTc2hXNk1VckE/edit?usp=drive_web>
>
>
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
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