Dear Alpin Novianus Tatan, thank you for your swift reply! This indeed solved my issue, thanks a lot.

I also did not know about the searchable mailing list, and while Google sometimes finds the appropriate answers in the archive, it unfortunately did not in this case. Next time I will check it before mailing a question. Best regards, Carl-Friedrich Schön, RWTH Aachen University Von: Alpin Novianus<mailto:alpinnovia...@gmail.com> Gesendet: Dienstag, 1. Juni 2021 16:35 An: Schön, Carl-Friedrich<mailto:sch...@physik.rwth-aachen.de> Cc: wannier@lists.quantum-espresso.org<mailto:wannier@lists.quantum-espresso.org> Betreff: Re: [Wannier] Error 144, wrong number of kpoints 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 <sch...@physik.rwth-aachen.de<mailto:sch...@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<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 _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier

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