[Pw_forum] Error during pw2wannier90 run

[elchatz at auth.gr]

Hello,

I am trying to build the unkg file required by Wannier90 for transport  
calculation. I have used the kmesh.pl file to get the K-points. I am  
using those for both in the pw.x input file and in the wannier90.x  
input file.

I get the following error during the pw2wannier90 run:

------------------------------------------------------------------------

Finding the 32 unkg's per band required for parity signature.

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine write_parity (1):
      incorrect number of g-vectors extracted
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
-----------------------------------------------------------------------

I have tried this with a 'bands' and an 'scf' calculation with the  
position of the atoms and the cell parameters taken from a 'vc-relax'  
caclulation. The values I am using are the final ones in the log file  
of the vc-relax calculation. I have tried both keeping the density  
file and running the scf from scratch. The error is the same.

Any thoughts?
-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109