<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Ghadiyali,<div class=""><br class=""></div><div class="">You need to specify the number of bands in the Wannier90 input file, in your case num_bands = 21.</div><div class="">Moreover, starting with random projections could lead to a poor convergence (if any at all). </div><div class="">A good place to look is example 10 in the examples directory in Wannier90 (case of graphite). <span style="background-color: rgb(255, 255, 255);" class="">I expect that you want to find the MLWFs corresponding to pz orbitals on every C atom and sp2 orbitals on every other C atom (ie, half of the </span></div><div class=""><span style="background-color: rgb(255, 255, 255);" class="">atoms). This would give 5 MLWFs for a primitive unit cell of graphene. So you would have to modify num_wan = 5 in the Wannier90 input file.</span></div><div class=""><br class=""></div><div class="">Regards,</div><div class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Valerio Vitale,</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Postdoctoral research associate</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Imperial College London</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Exhibition road</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">London SW7 2AZ</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">and</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">TCM Group, Cavendish Laboratory</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">19 JJ Thomson Avenue,</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Cambridge</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
</div>
<div><br class=""><blockquote type="cite" class=""><div class="">On 5 Feb 2018, at 12:26, Mohammed Ghadiyali <<a href="mailto:m786g@live.co.uk" class="">m786g@live.co.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear All,</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">I 'm trying to perform wannier90 calculations to get the "<span class="">wannier90_hr.dat", for graphene.</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">I 'm using Quantum ESPRESSO version 6.2 for my initial calculations and have been successfully able to perform calculations till pw2wannier.x.</div><div style="margin-top: 0px; margin-bottom: 0px;" class="">But after that I 'm having this error (from werr file):</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class="">Found a mismatch in graphene.eig</div><div class="">Wanted band : 1 found band : 11</div><div class="">Wanted kpoint: 2 found kpoint: 1</div><div class=""><br class=""></div><div class="">I have check my inputs, but I am not being able to identify the issue. I 'm attaching my inputs. </div><div class="">Please help me find the issue.</div><div class=""><br class=""></div><div class="">Regards,</div><div class=""><div class="">Ghadiyali Mohammed Kader<br class="">Research Scholar<br class="">Department of Physics<br class="">University of Mumbai<br class=""><br class=""></div></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p></div><span id="cid:9718A189-E7B5-4D0A-A460-0E0690C5A0C7"><graphene.werr></span><span id="cid:8606B7BE-FDB1-408B-A40A-9AC2DA901BE6"><<a href="http://graphene.win" class="">graphene.win</a>></span><span id="cid:180EFA6D-A197-41E5-9A7C-56BB8B64D31D"><graphene_nscf.in></span><span id="cid:B419015A-9018-46B9-9D63-DDC489D2D628"><graphene_pw2wan.in></span><span id="cid:292A3C7F-4D4C-40B5-BE8F-E93F65D754FD"><graphene_scf.in></span><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Wannier@quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Wannier@quantum-espresso.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a></div></blockquote></div><br class=""></div></body></html>