[Wannier] Error 144, wrong number of kpoints

[Alpin Novianus]

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> 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*
>
> *$MPIEXEC $FLAGS_MPI_BATCH pw2wannier90.x < pw2wan.in <http://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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>
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