You may have better luck at the [email protected] mailing list: http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier (and please specify the QE version you have used)
P. On Sun, Jun 25, 2017 at 7:40 PM, <[email protected]> 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 > [email protected] - tel:+30 2310 998109 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
