[Wannier] problem in tutorial example 17

Zikui Liu zikuiliu at gmail.com
Fri Aug 22 03:14:06 CEST 2014


Dear all,

I followed the tutorial of example 17 (Iron- Spin-orbit-coupled ...)
stepwise, and met some problem at step 4 of using the pw2wannier90
executable, i.e. no amn/mmn/spn files were created after running the
executable.Instead, I only found the following information:

     Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 21Aug2014 at
20:12:12

     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     1 processors

  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  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     WARNING: atomic wfc #  5 for atom type 1 has zero norm

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         797     797    303                14171    14171    3319


  Spin CASE ( non-collinear )

  Wannier mode is: standalone

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

  Checking info from wannier.nnkp file

  - Real lattice is ok
  - Reciprocal lattice is ok
  - K-points are ok
 projections data-block missing

Thank you in advance for your help.

ZK
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