[Wannier] pw2wannier90.x: something wrong

[Pedro Augusto F. P. Moreira]

  Dear all,

   I am stil trying to use the pw2wannier90.x, but I have obtained the 
following error:

--------------------------------------------------------------------------------------------
At line 700 of file pw2wannier90.f90 (unit = 99, file = 'h2o.nnkp')
Fortran runtime error: Bad integer for item 1 in list input
--------------------------------------------------------------------------------------------

  Can anyone give a suggestion why this error is happening? My inputs 
and output follow bellow.

  Thanks,

  Pedro

-h2o.pw2wan---------------------------------------------
&inputpp
    outdir = './'
    prefix = 'h2o'
    seedname = 'h2o'
    spin_component = 'none'
    write_mmn = .true.
    write_amn = .true.
    write_unk = .true.
/
---------------------------------------------------------------
-h2o.nnkp--------------------------------------------------
File written on 27Jun2012 at 12:28:18

calc_only_A  :  F

begin real_lattice
   10.6000000   0.0000000   0.0000000
    0.0000000  10.6000000   0.0000000
    0.0000000   0.0000000  10.6000000
end real_lattice

begin recip_lattice
    0.5927533   0.0000000   0.0000000
    0.0000000   0.5927533   0.0000000
    0.0000000   0.0000000   0.5927533
end recip_lattice

begin kpoints
      1
     0.00000000    0.00000000    0.00000000
end kpoints

begin projections
end projections

begin nnkpts
    6
      1     1      1   0   0
      1     1      0   1   0
      1     1      0   0   1
      1     1      0   0  -1
      1     1      0  -1   0
      1     1     -1   0   0
end nnkpts

begin exclude_bands
    0
end exclude_bands
---------------------------------------------------------------------
-pw2wan.out----------------------------------------------------
   Reading nscf_save data

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1s, nr2s, nr3s values from input

      IMPORTANT: XC functional enforced from input :
      Exchange-correlation      =  SLA  LYP  B88  BLYP ( 1 3 1 3 0)
      EXX-fraction              =        0.00
      Any further DFT definition will be discarded
      Please, verify this is what you really want


      G-vector sticks info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense smooth      PW
      Sum       22365    8961   2233              2513893   635755 79501


      negative rho (up, down):  0.292E-02 0.000E+00

   Spin CASE ( default = unpolarized )

   Wannier mode is: standalone

   -----------------
   *** Reading nnkp
   -----------------

   Checking info from wannier.nnkp file

   - Real lattice is ok
   - Reciprocal lattice is ok
   - K-points are ok
-----------------------------------------------------------------------------

Em 13-06-2012 12:02, Arash Mostofi escreveu:
> Dear Pedro,
>
> It appears that the number of k-points specified in your W90 input file
> does not match the number of k-points in your nscf calculation.
>
> Best wishes,
>
> Arash
>
> --
> Dr Arash A Mostofi
> Departments of Materials and Physics
> Deputy Director, CDT on Theory and Simulation of Materials
> Imperial College London, London SW7 2AZ, UK
> +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
>
> On 13/06/2012 14:50, Pedro Augusto F. P. Moreira wrote:
>> Dear all,
>>
>>     I have performed the examples in wannier90 code, and the steps as
>> folllows:
>>
>> (1) compile the pw.x pw2wannier90.x and wannier90.x executables (the
>> latter is done by typing "make w90" in the root directory of the
>> Quantum-Espresso distribution)
>>
>> (2) run pw.x for the scf calculation: ~>  ../../../bin/pw.x<
>> seedname.scf>  seedname.scf.out
>>
>> (3) run pw.x for the nscf calculation: ~>  ../../../bin/pw.x<
>> seedname.nscf>  seedname.nscf.out
>>
>> (4) run wannier90.x to generate the seedname.nnkp file: ~>
>> ../../../bin/wannier90.x -pp seedname
>>
>> (5) run pw2wannier90.x ~>  ../../../bin/pw2wannier90.x<  seedname.pw2wan
>>    >  seedname.pw2wan.out
>>
>>
>>     This step has something wrong as one can note on the output copied
>> below. However, I cannot understand what is wrong.  Can anyone give me a
>> suggestion about what is wrong and what I should correct?
>>
>>     Thanks in advance,
>>
>>     Pedro Moreira
>>
>>     IFGW/Unicamp, Brazil
>>
>> ##########################################################
>>      G-vector sticks info
>>         --------------------
>>         sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>>         Sum       74529   29817   7817             21387695  5412705  727383
>>
>>
>>         negative rho (up, down):  0.311E-02 0.000E+00
>>
>>      Spin CASE ( default = unpolarized )
>>
>>      Wannier mode is: standalone
>>
>>      -----------------
>>      *** Reading nnkp
>>      -----------------
>>
>>      Checking info from wannier.nnkp file
>>
>>      - Real lattice is ok
>>      - Reciprocal lattice is ok
>>      Something wrong!
>>      numk=           1  iknum=         112
>>
>> ##########################################################
>>
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-- 
Pedro Moreira

IFGW - Unicamp - Brazil