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<p style="margin-top:0;margin-bottom:0">Dear all,</p>
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<p style="margin-top:0;margin-bottom:0">I 'm trying to generate wannier centres for single, bi and tri layer graphene, to use willson's loop method to calculate Z2 invariant via wainner tools.</p>
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<p style="margin-top:0;margin-bottom:0"><span style="font-size: 12pt;">Hence I 'm including spin orbital coupling, which prohibits plotting of the wannier centres so the way I can check the
</span>accuracy<span style="font-size: 12pt;"> is by </span>comparing<span style="font-size: 12pt;"> the band-structures
</span>generated<span style="font-size: 12pt;"> by wannier90 and Quantum ESPRESSO.</span></p>
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<p style="margin-top:0;margin-bottom:0">For graphene I am able to reproduce the band structure with certain deavations, but for bi and tri layer graphene the calcualtions are failing, gernally with the error: wrong
<span>irdist_ws</span></p>
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<p style="margin-top:0;margin-bottom:0">I have performed the solution provided here: <a href="http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html" class="OWAAutoLink" id="LPlnk414723" previewremoved="true">http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html</a></p>
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<p style="margin-top:0;margin-bottom:0">It works for graphene, but not for other, I have attached my inputs, please help.</p>
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<p style="margin-top:0;margin-bottom:0">Wannier90 ver: v2</p>
<p style="margin-top:0;margin-bottom:0">Quantum ESPRESSO ver: 6.2</p>
<p style="margin-top:0;margin-bottom:0">compiled using: gcc and gfort</p>
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<p style="margin-top:0;margin-bottom:0">Regards,</p>
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<div>Ghadiyali Mohammed Kader<br>
Research Scholar<br>
Department of Physics<br>
University of Mumbai<br>
+91 8898519951</div>
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