[Wannier] Error 144, wrong number of kpoints

[Schön, Carl-Friedrich]

Dear experts,

I have a problem running wannier90, which only occurs sporadically. I hence assume it is some problem with inconsistent symmetry operations:

Wannier mode is: standalone

  -----------------
  *** Reading nnkp
  -----------------
  Checking info from wannier.nnkp file
  - Real lattice is ok
  - Reciprocal lattice is ok
  Something wrong!
  numk=         144  iknum=         360

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw2wannier90 (144):
     Wrong number of k-points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



The order I run the steps in is:



pw.x < ncpp.scf.in | tee result.scf.out
pp.x < pp.input.plot.rhops.in

pw.x < ncpp.nscf.in | tee ncpp.nscf.out
pw2critic.x < pw2critic.in

wannier90.x -pp wannier.win
$MPIEXEC $FLAGS_MPI_BATCH pw2wannier90.x < pw2wan.in
wannier90.x wannier.win

For the k-points of the scf calculation, I usually use an automatic grid, e.g.

K_POINTS automatic
6 6 4 0.0 0.0 0.0

While for the nscf calculation I use an exlicit list of k-points:

K_POINTS crystal
144
  0.00000000  0.00000000  0.00000000  6.944444e-03
  0.00000000  0.00000000  0.25000000  6.944444e-03
……..

I also tried to use the explicit list in the scf calculation, but that did not help.

wannier.win reads:

num_wann=30
num_iter=10000 ! default: 100
conv_window=3
conv_tol=1d-10

begin projections
random
end projections

#search_shells = 24 ! default: 12
kmesh_tol = 1d-4 ! default: 1d-6
mp_grid : 6 6 4
begin unit_cell_cart
bohr
8.6888 0.0 0.0
-4.3444 7.5247 0.0
0.0 0.0 13.7208
end unit_cell_cart
begin atoms_frac
Mg 0.0 0.0 0.0
Mg 0.3333 0.6667 0.3678
Mg 0.6667 0.3333 0.6322
Sb 0.3333 0.6667 0.7747
Sb 0.6667 0.3333 0.2253
end atoms_frac
begin kpoints
  0.00000000  0.00000000  0.00000000  6.944444e-03
  0.00000000  0.00000000  0.25000000  6.944444e-03
…. (with the correct number of 144 kpoints listed here)

While pw2wan.in just reads:

&inputpp
outdir='tmp/'
prefix='Mg3Sb2'
seedname='wannier'
write_mmn=.true.
write_amn=.true.
/


Has anyone encountered this error already and/or knows how to fix it? Any suggestions are welcome!

Thanks a lot and best regards,

Carl-Friedrich Schön (PhD student),
RWTH Aachen University, Germany
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