[QE-users] Error when using wannier_ham.x for NiO

[Poonam Kaushik]

I am trying to produce the Hamiltonian for NiO using wannier_ham.x
executable. However, I am facing an error
Wannier orthogonalization failed on k-point   1 with status 1
Wannier orthogonalization failed on k-point  22 with status 1
Wannier orthogonalization failed on k-point  66 with status 1
Wannier orthogonalization failed on k-point  87 with status 1
i am using below the input file:&inputPP
 prefix='NiO'
 plot_bands = .true.
 form='amulet'
 nwan = 16
/
WANNIER_AC
 Wannier# 1  3 18
 atom 1
 d 1 1.0
 Wannier# 2  3 18
 atom 1
 d 2 1.0
 Wannier# 3  3 18
 atom 1
 d 3 1.0
 Wannier# 4  3 18
 atom 1
 d 4 1.0
 Wannier# 5  3 18
 atom 1
 d 5 1.0
 Wannier# 6  3 18
 atom 2
 d 1 1.0
 Wannier# 7  3 18
 atom 2
 d 2 1.0
 Wannier# 8  3 18
 atom 2
 d 3 1.0
 Wannier# 9  3 18
 atom 2
 d 4 1.0
 Wannier# 10  3 18
 atom 2
 d 5 1.0
 Wannier# 11  3 18
 atom 3
 p 1 1.0
 Wannier# 12  3 18
 atom 3
 p 2 1.0
 Wannier# 13  3 18
 atom 3
 p 3 1.0
 Wannier# 14  3 18
 atom 4
 p 1 1.0
 Wannier# 15  3 18
 atom 4
 p 2 1.0
 Wannier# 16  3 18
 atom 4
 p 3 1.0
 Spin#2:
 Wannier# 1  3 18
 atom 1
 d 1 1.0
 Wannier# 2  3 18
 atom 1
 d 2 1.0
 Wannier# 3  3 18
 atom 1
 d 3 1.0
 Wannier# 4  3 18
 atom 1
 d 4 1.0
 Wannier# 5  3 18
 atom 1
 d 5 1.0
 Wannier# 6  3 18
 atom 2
 d 1 1.0
 Wannier# 7  3 18
 atom 2
 d 2 1.0
 Wannier# 8  3 18
 atom 2
 d 3 1.0
 Wannier# 9  3  18
 atom 2
 d 4 1.0
 Wannier# 10 3 18
 atom 2
 d 5 1.0
 Wannier# 11 3 18
 atom 3
 p 1 1.0
 Wannier# 12 3 18
 atom 3
 p 2 1.0
 Wannier# 13 3 18
 atom 3
 p 3 1.0
 Wannier# 14 3 18
 atom 4
 p 1 1.0
 Wannier# 15 3 18
 atom 4
 p 2 1.0
 Wannier# 16 3 18
 atom 4
 p 3 1.0


i read the previous messages to correct this error, i converted this input
file in energy form:
&inputPP
 prefix='NiO'
 plot_bands = .true.
 form='amulet'
 use_energy_int=.true.
/
WANNIER_AC
  Wannier# 1 -7.8 20.7
 atom 1
 d 1 1.0
 Wannier# 2 -7.8 20.7
 atom 1
 d 2 1.0
 Wannier# 3 -7.8 20.7
 atom 1
 d 3 1.0
 Wannier# 4 -7.8 20.7
 atom 1
 d 4 1.0
 Wannier# 5 -7.8 20.7
 atom 1
 d 5 1.0
 Wannier# 6 -7.8 20.7
 atom 2
 d 1 1.0
 Wannier# 7 -7.8 20.7
 atom 2
 d 2 1.0
 Wannier# 8 -7.8 20.7
 atom 2
 d 3 1.0
 Wannier# 9 -7.8 20.7
 atom 2
 d 4 1.0
 Wannier# 10 -7.8 20.7
 atom 2
 d 5 1.0
 Wannier# 11 -7.8 20.7
 atom 3
 p 1 1.0
 Wannier# 12 -7.8 20.7
 atom 3
 p 2 1.0
 Wannier# 13 -7.8 20.7
 atom 3
 p 3 1.0
 Wannier# 14 -7.8 20.7
 atom 4
 p 1 1.0
 Wannier# 15 -7.8 20.7
 atom 4
 p 2 1.0
 Wannier# 16 -7.8 20.7
 atom 4
 p 3 1.0
 Spin#2:
 Wannier# 1 -7.8 20.7
 atom 1
 d 1 1.0
 Wannier# 2 -7.8 20.7
 atom 1
 d 2 1.0
 Wannier# 3 -7.8 20.7
 atom 1
 d 3 1.0
 Wannier# 4 -7.8 20.7
 atom 1
 d 4 1.0
 Wannier# 5 -7.8 20.7
 atom 1
 d 5 1.0
 Wannier# 6 -7.8 20.7
 atom 2
 d 1 1.0
 Wannier# 7 -7.8 20.7
 atom 2
 d 2 1.0
 Wannier# 8 -7.8 20.7
 atom 2
 d 3 1.0
 Wannier# 9 -7.8 20.7
 atom 2
 d 4 1.0
 Wannier# 10 -7.8 20.7
 atom 2
 d 5 1.0
 Wannier# 11 -7.8 20.7
 atom 3
 p 1 1.0
 Wannier# 12 -7.8 20.7
 atom 3
 p 2 1.0
 Wannier# 13 -7.8 20.7
 atom 3
 p 3 1.0
 Wannier# 14 -7.8 20.7
 atom 4
 p 1 1.0
 Wannier# 15 -7.8 20.7
 atom 4
 p 2 1.0
 Wannier# 16 -7.8 20.7
 atom 4
 p 3 1.0

i selected this Emin and Emax from scf.out file, but after doing this i am
getting this error:
Warning: card   WANNIER# 1 -7.8 20.7 ignored
Warning: card  ATOM 1 ignored
Warning: card  D 1 1.0 ignored
Warning: card  WANNIER# 2 -7.8 20.7 ignored
Warning: card  ATOM 1 ignored
Warning: card  D 2 1.0 ignored
Warning: card  WANNIER# 3 -7.8 20.7 ignored
Warning: card  ATOM 1 ignored
Warning: card  D 3 1.0 ignored
Warning: card  WANNIER# 4 -7.8 20.7 ignored
......................................
........................................
 Error in routine wannier_check (1):
     wrong # of  atomic wfcs?


I don't understand what wrong i am doing. I am attaching mt scf .in and
nscf.in input files also. please give your useful suggestions.
Thanks in advance.


With regards,
Poonam


-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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