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
[email protected] - tel:+30 2310 998109
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