[Wannier] Checking info from wannier.nnkp file-Something wrong!

[Zeina Al-Dolami]

Dear Wannier's owners and developers,
I posted my question more than a month ago. It was realted to running the
code pw2wannier90.x for my system that is 4 carbon atom. Below was the
error message:
  -----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  Something wrong!
  rlatt(i,j) =   1.88808383092209       at(i,j)=   1.00000000000000


At that time, Dr.Giovanni answered me by posting two links related to the
same question. He also mentioned that my cell in .win file is different
from that in nscf calculation. I checked all the possibilities that were
suggested to generate such error. However, I have kept getting the same
error message. Below is my input file for nscf calculation and .win file.
Would you please help me with it? I am totally lost and new to this area.
Any comment or feedback is greatly appreciated. Thanks in advance


*nscf file *
&CONTROL
  calculation = 'nscf',
  verbosity = 'high',
  pseudo_dir  = '/share/apps/espresso/espresso-5.1/wannier90-1.2/pseudo/',
  outdir      = './',
  prefix      = '4clinear',
  tstress  = .false.,
  tprnfor  = .true.,
/
&SYSTEM
  ibrav       = 1,
  a           = 5.296375,
  b           = 10.000,
  c           = 10.000,
  cosbc       = 0.,
  cosac       = 0.,
  cosab       = 0.,
  nat         = 4,
  ntyp        = 1,
  ecutwfc     = 30.,
  ecutrho     = 240.,
  nbnd        = 8,
  occupations = 'smearing',
  smearing    = 'cold',
  degauss     = 0.03,
  nspin       = 1,
/
&ELECTRONS
   mixing_beta = 0.4,
   diago_full_acc = .t.,
   diagonalization = 'cg',
   conv_thr    = 1.D-10,
/
ATOMIC_SPECIES
C 12.0107  C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C        0.018367612   0.000000000   0.000000000
C        1.469108353   0.000000000   0.000000000
C        2.666542920   0.000000000   0.000000000
C        4.117280996   0.000000000   0.000000000
K_POINTS {crystal}
6
0.00000000  0.00000000  0.00000000  1.00000000
0.16666667  0.00000000  0.00000000  1.00000000
0.33333333  0.00000000  0.00000000  1.00000000
0.50000000  0.00000000  0.00000000  1.00000000
0.66666667  0.00000000  0.00000000  1.00000000
0.83333333  0.00000000  0.00000000  1.00000000

*.win file *
num_bands        =  8
num_wann        =   3
num_iter         =  100

dis_num_iter     =  100
dis_win_max     =  17.0
dis_froz_max    =   -2.2225

guiding_centres = .true.

mp_grid      = 6 1 1

iprint      =    2

num_dump_cycles  =   100
num_print_cycles =   10

transport        = true
transport_mode   = bulk
one_dim_axis     = x
dist_cutoff      =  5.5
tran_win_min     = -6.5
tran_win_max     = 6.5
tran_energy_step = 0.01
fermi_energy     = -1.06
dist_cutoff_mode = one_dim
translation_centre_frac = 0.0 0.0 0.0

bands_plot = true
bands_plot_format = gnuplot

begin kpoint_path
G 0.0 0.0 0.0  A 0.0 0.0 0.5
end kpoint_path

begin projections
random
end projections

begin unit_cell_cart
Ang
5.296375  0.00  0.00
0.000000 10.00  0.00
0.000000  0.00 10.00
end unit_cell_cart

Begin KPoints
0.00000000  0.00000000  0.00000000
0.16666667  0.00000000  0.00000000
0.33333333  0.00000000  0.00000000
0.50000000  0.00000000  0.00000000
0.66666667  0.00000000  0.00000000
0.83333333  0.00000000  0.00000000
End KPoints

begin atoms_cart
Ang
C  0.018367612   0.000000000   0.000000000
C  1.469108353   0.000000000   0.000000000
C  2.666542920   0.000000000   0.000000000
C  4.117280996   0.000000000   0.000000000
end atoms_cart




-- 
Zeina Al-Dolami
PhD Candidate
Microelectronics and Photonics Graduate Program
University of Arkansas
Fayetteville, AR 72701
Office: PHYS 244
Email: zaldolam at email.uark.edu <cxm075 at email.uark.edu>
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