[Wannier] Error 144, wrong number of kpoints

[Mostofi, Arash]

Dear Alpin,

Many thanks for the useful suggestion regarding the link to the searchable mailing list archive. This has now been added to www.wannier.org/support/<http://www.wannier.org/support/>

Best wishes,

Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London


On 1 Jun 2021, at 15:34, Alpin Novianus <alpinnovianus at gmail.com<mailto:alpinnovianus at gmail.com>> wrote:

Dear Carl-Friedrich Schön,

I encountered a similar error previously.
I fixed my problem by always having nosym = .true. when running nscf for wannierization. I believe someone else also had this problem and asked this question and got an answer in this mailing list before. (I found my solution by searching the list)

The symmetry setting in pwscf adds and reduces the number of k-points, so the resulting k-point number is different from the number we pass in the input file.
(Even though you put 144 points, it'll add/reduce some more).
If you set nosym = true, this switches off the symmetry setting so you only get what you write in the input file.

I hope this solution helps your problem.

I also wish this "nosym = .true." trick can be added by the admins in the wannier90 userguide so that no one else got confused by the same problem.

Here is also the searchable Wannier90 Mailing List.
https://www.mail-archive.com/wannier@lists.quantum-espresso.org/maillist.html

Somehow, this link is not shown in the Wannier90 website.
I hope the admins will add it to appear here: http://www.wannier.org/support/

New users may not be able to find the search page from the link shown here:
https://lists.quantum-espresso.org/pipermail/wannier/
which shows only the monthly archive but there is no obvious way to find the searchable page I put above.

Best regards,
Alpin Novianus Tatan
University of Tokyo

On Tue, Jun 1, 2021 at 11:11 PM Schön, Carl-Friedrich <schoen at physik.rwth-aachen.de<mailto:schoen at physik.rwth-aachen.de>> wrote:
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<http://ncpp.scf.in/> | tee result.scf.out
pp.x < pp.input.plot.rhops.in<http://pp.input.plot.rhops.in/>

pw.x < ncpp.nscf.in<http://ncpp.nscf.in/> | tee ncpp.nscf.out
pw2critic.x < pw2critic.in<http://pw2critic.in/>

wannier90.x -pp wannier.win<http://wannier.win>
$MPIEXEC $FLAGS_MPI_BATCH pw2wannier90.x < pw2wan.in<http://pw2wan.in/>
wannier90.x wannier.win<http://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<http://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<http://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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