[Wannier] transfering data from PW to wannier

[Masoud Aryanpour]

Dear Arash,

Thanks for your reply.

1) I restarted and redid all the calculations using the same number of
digits after the decimal point for the unit cell parameters in both PW and
Wannier input files
=================== in PW nscf file
CELL_PARAMETERS cubic
4.679498062,   0.0174869403,            0.0000000000,
0.017486940,   4.6794980620,            0.0000000000,
0.000000000,   0.0000000000,           14.8645406842,
================= in Wannier input file
begin unit_cell_cart
4.67949806203093   0.01748694030527            0.00000000000000
0.01748694030527   4.67949806203093            0.00000000000000
0.00000000000000   0.00000000000000          14.86454068421497
end unit_cell_cart
=====================
2)Unfortunately, the same error message appears when using pw2wannier90.x:
-----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  Something wrong!

  rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
============================

I am wondering if what I did was the right approach to fix the problem or
not.
Another guess is that the internal precision of calculations/output results
by pw.x is somehow different from what wannier90.x and/or pw2wannier90.x
expect.

Regards,
Masoud

Dr. Masoud Aryanpour
Postdoctoral associate
Baker Lab, P.O. Box 98
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY
EMAIL: ma526 at cornell.edu
PHONE: 607-255-3681
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