[QE-users] Wannier Orthogonalization fails on k-point...

Elio Physics Elio-Physics at live.com
Wed Nov 14 17:14:48 CET 2018


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

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