<div dir="ltr">Dear Carl-Friedrich Schön,<div><br></div><div>I encountered a similar error previously.</div><div>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)</div><div><br></div><div>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.</div><div>(Even though you put 144 points, it'll add/reduce some more).</div><div>If you set nosym = true, this switches off the symmetry setting so you only get what you write in the input file.</div><div><br></div><div>I hope this solution helps your problem.</div><div><br></div><div><u>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.</u></div><div><br></div><div>Here is also the searchable Wannier90 Mailing List.</div><div><a href="https://www.mail-archive.com/wannier@lists.quantum-espresso.org/maillist.html">https://www.mail-archive.com/wannier@lists.quantum-espresso.org/maillist.html</a><br></div><div><br></div><div><u>Somehow, this link is not shown in the Wannier90 website.</u> </div><div>I hope the admins will add it to appear here: <a href="http://www.wannier.org/support/">http://www.wannier.org/support/</a></div><div><br></div><div>New users may not be able to find the search page from the link shown here:</div><div><a href="https://lists.quantum-espresso.org/pipermail/wannier/">https://lists.quantum-espresso.org/pipermail/wannier/</a><br></div><div>which shows only the monthly archive but there is no obvious way to find the searchable page I put above.</div><div><br></div><div>Best regards,</div><div>Alpin Novianus Tatan</div><div>University of Tokyo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 1, 2021 at 11:11 PM Schön, Carl-Friedrich <<a href="mailto:schoen@physik.rwth-aachen.de">schoen@physik.rwth-aachen.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="DE" style="overflow-wrap: break-word;">
<div class="gmail-m_5021483469414331156WordSection1">
<p class="MsoNormal">Dear experts, </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I have a problem running wannier90, which only occurs sporadically. I hence assume it is some problem with inconsistent symmetry operations:
</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>Wannier mode is: standalone <u></u><u></u></i></p>
<p class="MsoNormal"><i> <u></u><u></u></i></p>
<p class="MsoNormal"><i> -----------------<u></u><u></u></i></p>
<p class="MsoNormal"><i> *** Reading nnkp <u></u><u></u></i></p>
<p class="MsoNormal"><i> -----------------<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u><u></u></i></p>
<p class="MsoNormal"><i> Checking info from wannier.nnkp file<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u><u></u></i></p>
<p class="MsoNormal"><i> - Real lattice is ok<u></u><u></u></i></p>
<p class="MsoNormal"><i> - Reciprocal lattice is ok<u></u><u></u></i></p>
<p class="MsoNormal"><i> Something wrong! <u></u><u></u></i></p>
<p class="MsoNormal"><i> numk= 144 iknum= 360<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></i></p>
<p class="MsoNormal"><i> Error in routine pw2wannier90 (144):<u></u><u></u></i></p>
<p class="MsoNormal"><i> Wrong number of k-points<u></u><u></u></i></p>
<p class="MsoNormal"><i>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i> stopping ...<u></u><u></u></i></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">The order I run the steps in is: </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>pw.x < <a href="http://ncpp.scf.in" target="_blank">ncpp.scf.in</a> | tee result.scf.out<u></u><u></u></i></p>
<p class="MsoNormal"><i>pp.x < <a href="http://pp.input.plot.rhops.in" target="_blank">pp.input.plot.rhops.in</a><u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i>pw.x < <a href="http://ncpp.nscf.in" target="_blank">ncpp.nscf.in</a> | tee ncpp.nscf.out<u></u><u></u></i></p>
<p class="MsoNormal"><i>pw2critic.x < <a href="http://pw2critic.in" target="_blank">pw2critic.in</a><u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i>wannier90.x -pp wannier.win<u></u><u></u></i></p>
<p class="MsoNormal"><i>$MPIEXEC $FLAGS_MPI_BATCH pw2wannier90.x < <a href="http://pw2wan.in" target="_blank">pw2wan.in</a><u></u><u></u></i></p>
<p class="MsoNormal"><i>wannier90.x wannier.win<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal">For the k-points of the scf calculation, I usually use an automatic grid, e.g.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>K_POINTS automatic<u></u><u></u></i></p>
<p class="MsoNormal"><i>6 6 4 0.0 0.0 0.0<u></u><u></u></i></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">While for the nscf calculation I use an exlicit list of k-points:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>K_POINTS crystal<u></u><u></u></i></p>
<p class="MsoNormal"><i>144<u></u><u></u></i></p>
<p class="MsoNormal"><i> 0.00000000 0.00000000 0.00000000 6.944444e-03 <u></u><u></u></i></p>
<p class="MsoNormal"><i> 0.00000000 0.00000000 0.25000000 6.944444e-03<u></u><u></u></i></p>
<p class="MsoNormal"><i>……..<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal">I also tried to use the explicit list in the scf calculation, but that did not help.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">wannier.win reads: </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>num_wann=30<u></u><u></u></i></p>
<p class="MsoNormal"><i>num_iter=10000 ! default: 100<u></u><u></u></i></p>
<p class="MsoNormal"><i>conv_window=3<u></u><u></u></i></p>
<p class="MsoNormal"><i>conv_tol=1d-10 <u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i>begin projections<u></u><u></u></i></p>
<p class="MsoNormal"><i>random<u></u><u></u></i></p>
<p class="MsoNormal"><i>end projections<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i>#search_shells = 24 ! default: 12<u></u><u></u></i></p>
<p class="MsoNormal"><i>kmesh_tol = 1d-4 ! default: 1d-6<u></u><u></u></i></p>
<p class="MsoNormal"><i>mp_grid : 6 6 4<u></u><u></u></i></p>
<p class="MsoNormal"><i>begin unit_cell_cart<u></u><u></u></i></p>
<p class="MsoNormal"><i>bohr<u></u><u></u></i></p>
<p class="MsoNormal"><i>8.6888 0.0 0.0<u></u><u></u></i></p>
<p class="MsoNormal"><i>-4.3444 7.5247 0.0<u></u><u></u></i></p>
<p class="MsoNormal"><i>0.0 0.0 13.7208<u></u><u></u></i></p>
<p class="MsoNormal"><i>end unit_cell_cart<u></u><u></u></i></p>
<p class="MsoNormal"><i>begin atoms_frac<u></u><u></u></i></p>
<p class="MsoNormal"><i>Mg 0.0 0.0 0.0<u></u><u></u></i></p>
<p class="MsoNormal"><i>Mg 0.3333 0.6667 0.3678<u></u><u></u></i></p>
<p class="MsoNormal"><i>Mg 0.6667 0.3333 0.6322<u></u><u></u></i></p>
<p class="MsoNormal"><i>Sb 0.3333 0.6667 0.7747<u></u><u></u></i></p>
<p class="MsoNormal"><i>Sb 0.6667 0.3333 0.2253<u></u><u></u></i></p>
<p class="MsoNormal"><i>end atoms_frac<u></u><u></u></i></p>
<p class="MsoNormal"><i>begin kpoints<u></u><u></u></i></p>
<p class="MsoNormal"><i> 0.00000000 0.00000000 0.00000000 6.944444e-03 <u></u><u></u></i></p>
<p class="MsoNormal"><i> 0.00000000 0.00000000 0.25000000 6.944444e-03<u></u><u></u></i></p>
<p class="MsoNormal"><i>…. (with the correct number of 144 kpoints listed here)<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal">While <a href="http://pw2wan.in" target="_blank">pw2wan.in</a> just reads:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><i>&inputpp<u></u><u></u></i></p>
<p class="MsoNormal"><i>outdir='tmp/'<u></u><u></u></i></p>
<p class="MsoNormal"><i>prefix='Mg3Sb2'<u></u><u></u></i></p>
<p class="MsoNormal"><i>seedname='wannier'<u></u><u></u></i></p>
<p class="MsoNormal"><i>write_mmn=.true.<u></u><u></u></i></p>
<p class="MsoNormal"><i>write_amn=.true.<u></u><u></u></i></p>
<p class="MsoNormal"><i>/<u></u><u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal"><i><u></u> <u></u></i></p>
<p class="MsoNormal">Has anyone encountered this error already and/or knows how to fix it? Any suggestions are welcome!</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Thanks a lot and best regards, </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Carl-Friedrich Schön (PhD student), </p>
<p class="MsoNormal">RWTH Aachen University, Germany</p>
</div>
</div>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
</blockquote></div>