[Pw_forum] wannier_ham.x: Wannier orthogonalization failed.

[Dmitry Korotin]

Dear Riping Wang,
Wannier orthogonalization procedure fails if there is no enough bands
of selected symmetry within the selected bands set. In your case the
13th energy band (or even 12th one) in some k-points corresponds to a
wavefunction without any Ni-p contribution (one can check this using
projwfc.x).
One should increase the energy window for wannier functions generation
or exclude from the generation procedure the Ni-p Wannie functions.
For Wannier90 code there is the disentanglement procedure that solve
this problem. There is no public available similar procedure for
wannier_ham.x code yet.

2016-04-20 16:36 GMT+05:00 Wang Riping <wangriping at outlook.com>:
> Dear Developer
>
>
>
>
> I am now going to use wannier_ham.x
>
> I make wannier function using the same pw.x results for scf and nscf
> calculation.
>
>
> It is for the NiO case shipped as the example in quantum ESPRESSO.
>
>
> When I use one the input file provided in the ESPRESSO example, it works.
>
> But when I make modification, many Wannier orthogonalization failed.
>
> The error report like this:
>
>         Computing k-point        1715
>         Computing k-point        1716
>
>      Wannier orthogonalization failed on k-point1716 with status 1
>
>         Computing k-point        1717
>
>      Wannier orthogonalization failed on k-point1717 with status 1
>
>         Computing k-point        1718
>         Computing k-point        1719
>
>
>
> I attached as bellow the input file for the case without error and with
> error.
>
>
>
> wannier.in1
>
>
> &inputpp
>  prefix='NiO'
>  outdir='/home/riping/tmp/'
>  nwan = 8
>  form = amulet
> /
> WANNIER_AC
>  Wannier# 1 2 9
>  atom 1
>  d 1 1.0
>  Wannier# 2 2 9
>  atom 1
>  d 2 1.0
>  Wannier# 3 2 9
>  atom 1
>  d 3 1.0
>  Wannier# 4 2 9
>  atom 1
>  d 4 1.0
>  Wannier# 5 2 9
>  atom 1
>  d 5 1.0
>  Wannier# 6 2 9
>  atom 2
>  p 1 1.0
>  Wannier# 7 2 9
>  atom 2
>  p 2 1.0
>  Wannier# 8 2 9
>  atom 2
>  p 3 1.0
> /
>
>
>
> wannier.in2
>
>
> &inputpp
>  prefix='NiO'
>  outdir='outdir'
>  nwan = 13
>  form = amulet
> /
> WANNIER_AC
>  Wannier# 1 1 13
>  atom 1
>  s 1 1.0
>  Wannier# 2 1 13
>  atom 1
>  p 1 1.0
>  Wannier# 3 1 13
>  atom 1
>  p 2 1.0
>  Wannier# 4 1 13
>  atom 1
>  p 3 1.0
>  Wannier# 5 1 13
>  atom 1
>  d 1 1.0
>  Wannier# 6 1 13
>  atom 1
>  d 2 1.0
>  Wannier# 7 1 13
>  atom 1
>  d 3 1.0
>  Wannier# 8 1 13
>  atom 1
>  d 4 1.0
>  Wannier# 9 1 13
>  atom 1
>  d 5 1.0
>  Wannier# 10 1 13
>  atom 2
>  s 1 1.0
>  Wannier# 11 1 13
>  atom 2
>  p 1 1.0
>  Wannier# 12 1 13
>  atom 2
>  p 2 1.0
>  Wannier# 13 1 13
>  atom 2
>  p 3 1.0
> /
>
>
>
> Thank you very much.
>
>
> Riping Wang
>
> 2016.4.20
>
>
>
>
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-- 
С уважением,
Дмитрий Коротин

Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia