[Wannier] pw2wannier90.x error message, need some help

Long Zhang lzhang6789 at gmail.com
Thu May 2 01:33:10 CEST 2013


Dear all,

I am trying to construct MLWF for the Ni d-bands of NiO crystal.

I first run the scf and nscf calculations with pwscf.
Then I did the (seedname=w90_NiO) "wannier90.x -pp w90_NiO" to generate the
.nnkp file.

Then, when I do the "pw2wannier90.x < w90_NiO.pw2wan > out.pw2wan", I got
the error message:

------------------ cut error message from out.pw2wan
-------------------------
Checking info from wannier.nnkp file

  Something wrong!
  rlatt(i,j) =    1.000000010346257       at(i,j)=  -0.5000000000000000
------------------ cut error message from out.pw2wan
-------------------------

I don't have a clue how this discrepancy comes, why there are mismatching
coordinates?
Or, does this mean something wrong in the pwscf calculations?
How can I fix it ?

The related input/output files are all attached. Thanks a lot for any help.

Regards,
L.Zhang
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