[Pw_forum] Error during pw2wannier90 run

[Paolo Giannozzi]

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P.

On Sun, Jun 25, 2017 at 7:40 PM,  <elchatz at auth.gr> wrote:
> 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
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222