[QE-users] Wannier orthogonalization failed on k-point....

[Dmitry Korotin]

Dear Elio,

> I know that this error is due to not having enough bands for all kpoints. However I find it difficult to get this information because of the entangled band in Fe.
>
> 1- Is there a way to resolve this issue as I intend to use this method for a more complicated system?
It depends on the system under consideration. Almoust every time -
yes, the issue could be resolved.

> 2- I know that it is possible to define the range of energies instead of the band number? How does the format work? Can this solve the above issue. Find below my input file for the wanier_ham.x executable.

add
use_energy_int = .true.
key into the &inputpp namelist and then set emin and emax values
instead of band_min band_max numbers, i.e.:
Wannier# 1 -5.4 8.0

>
> &inputpp
>  prefix='Fe'
>  outdir='./OUT'
>  nwan = 9
> /
> WANNIER_AC
>  Wannier# 1 1 9
>  atom 1
>  s 1 1.0
>  Wannier# 2 1 9
>  atom 1
>  p  1 1.0
>  Wannier# 3 1 9
>  atom 1
>  p 2 1.0
>  Wannier# 4 1 9
>  atom 1
>  p 3 1.0
>  Wannier# 5 1 9
>  atom 1
>  d 1 1.0
>  Wannier# 6 1 9
>  atom 1
>  d 2 1.0
>  Wannier# 7 1 9
>  atom 1
>  d 3 1.0
>  Wannier# 8 1 9
>  atom 1
>  d 4 1.0
>  Wannier# 9 1 9
>  atom 1
>  d 5 1.0
>
> Thanks in advance.
>
> Elio Moujaes
> UNIR
> Brazil
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-- 
Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620108 Yekaterinburg
Russia