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

[Elio Physics]

Dear all,

I am trying to produce the Hamiltonian of bcc Fe using wannier_ham.x executable. However I am facing an error:

"Wannier orthogonalization failed on k-point..."

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?

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.

&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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181112/2813970a/attachment.html>