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Dear Alpin,
<div class=""><br class="">
</div>
<div class="">Many thanks for the useful suggestion regarding the link to the searchable mailing list archive. This has now been added to
<a href="http://www.wannier.org/support/" class="">www.wannier.org/support/</a>
<div class=""><br class="">
</div>
<div class="">Best wishes,</div>
<div class=""><br class="">
</div>
<div class="">Arash</div>
<div class=""><br class="">
<div class="">
<div>— <br class="">
Professor Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London</div>
<br class="Apple-interchange-newline">
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 1 Jun 2021, at 15:34, Alpin Novianus <<a href="mailto:alpinnovianus@gmail.com" class="">alpinnovianus@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Dear Carl-Friedrich Schön,
<div class=""><br class="">
</div>
<div class="">I encountered a similar error previously.</div>
<div class="">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 class=""><br class="">
</div>
<div class="">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 class="">(Even though you put 144 points, it'll add/reduce some more).</div>
<div class="">If you set nosym = true, this switches off the symmetry setting so you only get what you write in the input file.</div>
<div class=""><br class="">
</div>
<div class="">I hope this solution helps your problem.</div>
<div class=""><br class="">
</div>
<div class=""><u class="">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 class=""><br class="">
</div>
<div class="">Here is also the searchable Wannier90 Mailing List.</div>
<div class=""><a href="https://www.mail-archive.com/wannier@lists.quantum-espresso.org/maillist.html" class="">https://www.mail-archive.com/wannier@lists.quantum-espresso.org/maillist.html</a><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><u class="">Somehow, this link is not shown in the Wannier90 website.</u> </div>
<div class="">I hope the admins will add it to appear here: <a href="http://www.wannier.org/support/" class="">http://www.wannier.org/support/</a></div>
<div class=""><br class="">
</div>
<div class="">New users may not be able to find the search page from the link shown here:</div>
<div class=""><a href="https://lists.quantum-espresso.org/pipermail/wannier/" class="">https://lists.quantum-espresso.org/pipermail/wannier/</a><br class="">
</div>
<div class="">which shows only the monthly archive but there is no obvious way to find the searchable page I put above.</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Alpin Novianus Tatan</div>
<div class="">University of Tokyo</div>
</div>
<br class="">
<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" class="">schoen@physik.rwth-aachen.de</a>> wrote:<br class="">
</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;" class="">
<div class="gmail-m_5021483469414331156WordSection1">
<p class="MsoNormal">Dear experts, </p>
<p class="MsoNormal"><u class=""></u> <u class=""></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 class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">Wannier mode is: standalone <u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> <u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> -----------------<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> *** Reading nnkp <u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> -----------------<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> Checking info from wannier.nnkp file<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> - Real lattice is ok<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> - Reciprocal lattice is ok<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> Something wrong! <u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> numk= 144 iknum= 360<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> Error in routine pw2wannier90 (144):<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> Wrong number of k-points<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class=""> stopping ...<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal">The order I run the steps in is: </p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">pw.x < <a href="http://ncpp.scf.in/" target="_blank" class="">
ncpp.scf.in</a> | tee result.scf.out<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">pp.x < <a href="http://pp.input.plot.rhops.in/" target="_blank" class="">
pp.input.plot.rhops.in</a><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class="">pw.x < <a href="http://ncpp.nscf.in/" target="_blank" class="">
ncpp.nscf.in</a> | tee ncpp.nscf.out<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">pw2critic.x < <a href="http://pw2critic.in/" target="_blank" class="">
pw2critic.in</a><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class="">wannier90.x -pp <a href="http://wannier.win" class="">
wannier.win</a><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">$MPIEXEC $FLAGS_MPI_BATCH pw2wannier90.x < <a href="http://pw2wan.in/" target="_blank" class="">
pw2wan.in</a><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">wannier90.x <a href="http://wannier.win" class="">
wannier.win</a><u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></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 class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">K_POINTS automatic<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">6 6 4 0.0 0.0 0.0<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal">While for the nscf calculation I use an exlicit list of k-points:</p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">K_POINTS crystal<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">144<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> 0.00000000 0.00000000 0.00000000 6.944444e-03
<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> 0.00000000 0.00000000 0.25000000 6.944444e-03<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">……..<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></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 class=""></u> <u class=""></u></p>
<p class="MsoNormal"><a href="http://wannier.win" class="">wannier.win</a> reads:
</p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">num_wann=30<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">num_iter=10000 ! default: 100<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">conv_window=3<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">conv_tol=1d-10 <u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class="">begin projections<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">random<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">end projections<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class="">#search_shells = 24 ! default: 12<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">kmesh_tol = 1d-4 ! default: 1d-6<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">mp_grid : 6 6 4<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">begin unit_cell_cart<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">bohr<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">8.6888 0.0 0.0<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">-4.3444 7.5247 0.0<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">0.0 0.0 13.7208<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">end unit_cell_cart<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">begin atoms_frac<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">Mg 0.0 0.0 0.0<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">Mg 0.3333 0.6667 0.3678<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">Mg 0.6667 0.3333 0.6322<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">Sb 0.3333 0.6667 0.7747<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">Sb 0.6667 0.3333 0.2253<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">end atoms_frac<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">begin kpoints<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> 0.00000000 0.00000000 0.00000000 6.944444e-03
<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""> 0.00000000 0.00000000 0.25000000 6.944444e-03<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">…. (with the correct number of 144 kpoints listed here)<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal">While <a href="http://pw2wan.in/" target="_blank" class="">pw2wan.in</a> just reads:</p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal"><i class="">&inputpp<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">outdir='tmp/'<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">prefix='Mg3Sb2'<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">seedname='wannier'<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">write_mmn=.true.<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">write_amn=.true.<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class="">/<u class=""></u><u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></u></i></p>
<p class="MsoNormal"><i class=""><u class=""></u> <u class=""></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 class=""></u> <u class=""></u></p>
<p class="MsoNormal">Thanks a lot and best regards, </p>
<p class="MsoNormal"><u class=""></u> <u class=""></u></p>
<p class="MsoNormal">Carl-Friedrich Schön (PhD student), </p>
<p class="MsoNormal">RWTH Aachen University, Germany</p>
</div>
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</blockquote>
</div>
_______________________________________________<br class="">
Wannier mailing list<br class="">
<a href="mailto:Wannier@lists.quantum-espresso.org" class="">Wannier@lists.quantum-espresso.org</a><br class="">
https://lists.quantum-espresso.org/mailman/listinfo/wannier<br class="">
</div>
</blockquote>
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