[Wannier] Error trying to run pw2wannier90.x

[Kurth, Michael R.]

Hello,

I am trying to learn how to use the Wannier90 and the BoltzWann code to determine electrical conductivity from a scf calculation in Quantum Espresso. I am having trouble trying to set-up and run through a calculation on iron containing sixteen atoms.  I run through the scf and nscf calculations in QE and then run wannier90.x with the -pp command to generate the nnkpt file. After this when I try to run pw2wannier90.x, there is an error when computing the matrix A. The error file is below:


     Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 12Nov2014 at 10:51:45

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on    24 processors
     K-points division:     npool     =      12
     R & G space division:  proc/nbgrp/npool/nimage =       2

  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  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         486     166     68                11514     2228     606
     Max         487     167     69                11517     2229     607
     Sum         973     333    137                23031     4457    1213


     Check: negative/imaginary core charge=   -0.000002    0.000000

  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
  - Number of wannier functions is ok (  9)
  - All guiding functions are given

 Projections:
    0.364990    0.993350    0.490830  0  1  1    1.000000
    0.916220    0.567150    0.651950  0  1  1    1.000000
    0.124280    0.972420    0.091060  0  1  1    1.000000
    0.923660    0.143120    0.035420  0  1  1    1.000000
    0.355130    0.001990    0.850670  0  1  1    1.000000
    0.949580    0.159680    0.940270  0  1  1    1.000000
    0.876850    0.619430    0.919100  0  1  1    1.000000
    0.836520    0.772150    0.152110  0  1  1    1.000000
    0.189640    0.231930    0.280850  0  1  1    1.000000

  Reading data about k-point neighbours

  All neighbours are found

  Opening pp-files


  ---------------
  *** Compute  A
  ---------------

 AMN
iknum =      512
       1
       2
       3
       4
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      43

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Sincerely,
Michael Kurth

Graduate Student Nuclear Engineering
The Ohio State University
Department of Mechanical and Aerospace Engineering
kurth.17 at osu.edu<mailto:kurth.17 at osu.edu>


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