[Wannier] transfering data from PW to wannier

[Masoud Aryanpour]

Dear Wannier Users,

I am simulating a system composed of transition metals and oxygen.
The SCF and NSCF calculations finish sucessfully. However in transfering
the results to wannier, I receive an error message, which apparently comes
from the
nnkp file. The compuational steps and the input files are given below.

Any help is appreciated.
Regards,
Masoud

===================================
1)  pw.x < Ti9WO20.scf > Ti9WO20.scf.out
     - no error
2)  pw.x < Ti9WO20.nscf > Ti9WO20.nscf.out
     - no error
3)   wannier90.x -pp Ti9WO20
      - no error
4)   pw2wannier90.x < Ti9WO20.pw2wan
      - Error:
       Wannier mode is: standalone
       -----------------
       *** Reading nnkp
       -----------------
       Checking info from wannier.nnkp file
       Something wrong!
       rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150

============================Input file Ti9WO20.scf
 &control
    calculation='scf',
    restart_mode= 'from_scratch',
    prefix='Ti9WO20' ,
    pseudo_dir = '../pseudo/',
    outdir='../tmp/'
   disk_io = 'high'
 /
 &system
    ibrav= 0,
    celldm(1)= 1.88972598857892,
    nat= 30, ntyp= 3, nbnd = 140
    ecutwfc =30
 /
 &electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    conv_thr =  1.0d-6
    mixing_beta = 0.4
 /

CELL_PARAMETERS cubic
4.67949806203093   0.01748694030527            0.0
0.01748694030527   4.67949806203093            0.0
0.0                  0.0        14.86454068421497

ATOMIC_SPECIES
 Ti  47.88    Ti.pw91-nsp-van.UPF
 O   15.9994  O.pw91-van_ak.UPF
 W   183.85   W.pw91-nsp-van.UPF

ATOMIC_POSITIONS angstrom
 Ti 0.000000000  0.000000000  14.834375870
 ...
 W 2.348492501  2.348492501  4.459151146

K_POINTS  crystal
64
 0.00000000  0.00000000  0.00000000  1.562500e-02
  ...
  0.75000000  0.75000000  0.75000000  1.562500e-02

============================Input file Ti9WO20.nscf

 &control
    calculation='nscf',
    !restart_mode= 'from_scratch',
    prefix='Ti9WO20' ,
    pseudo_dir = '../pseudo/',
    outdir='../tmp/'
   disk_io = 'high'
 /
 &system
    ibrav= 0,
    celldm(1)= 1.88972598857892,
    nat= 30, ntyp= 3, nbnd = 140
    ecutwfc =30
 /
 &electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    conv_thr =  1.0d-7
    mixing_beta = 0.4
 /

CELL_PARAMETERS cubic
4.67949806203093   0.01748694030527            0.0
0.01748694030527   4.67949806203093            0.0
0.0                  0.0        14.86454068421497

ATOMIC_SPECIES
 Ti  47.88    Ti.pw91-nsp-van.UPF
 O   15.9994  O.pw91-van_ak.UPF
 W   183.85   W.pw91-nsp-van.UPF

ATOMIC_POSITIONS angstrom
 Ti 0.000000000  0.000000000  14.834375870
 ...
 W 2.348492501  2.348492501  4.459151146

K_POINTS  crystal
64
  0.00000000  0.00000000  0.00000000  1.562500e-02
  ...
  0.75000000  0.75000000  0.75000000  1.562500e-02

======================== Input file Ti9WO20.pw2wan
&inputpp
   outdir = '../tmp/'
   prefix = 'Ti9WO20'
   seedname = 'Ti9WO20'
   spin_component = 'none'
   write_mmn = .true.
   write_amn  = .true.
   write_unk   = .true.
   wan_mode  = 'standalone'
/
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