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<p class="MsoNormal">Dear all, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Apologies for a somewhat naïve question. I am struggling to find a route to compare the interpolated band structures written by Wannier90 against those prepared using the QE bands.x script. I cannot seem to get the routine outlined in the
Copper (Example06) solutions manual (bands.x -pp ) to work, as the bands.x shipped in QE doesn’t seem to take a -pp option.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have Wannierised my system and projected onto a path using, e.g.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">bands_num_points : 10<o:p></o:p></p>
<p class="MsoNormal">Begin Kpoint_Path<o:p></o:p></p>
<p class="MsoNormal">G 0.00 0.00 0.00 X 0.50 0.50 0.00<o:p></o:p></p>
<p class="MsoNormal">X 0.50 0.50 0.00 W 0.50 0.75 0.25<o:p></o:p></p>
<p class="MsoNormal">W 0.50 0.75 0.25 L 0.00 0.50 0.00<o:p></o:p></p>
<p class="MsoNormal">L 0.00 0.50 0.00 G 0.00 0.00 0.00<o:p></o:p></p>
<p class="MsoNormal">G 0.00 0.00 0.00 K 0.00 0.50 -0.50<o:p></o:p></p>
<p class="MsoNormal">End Kpoint_Path<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have then taken the *.kpt list that is written from this interpolation, and use this as my input for an NSCF calculation in QE. I subsequently run the bands.x routine on the QE output to generate the *.gnu plottable files.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">However, when doing this, the x-axis written by both the Wannier90 code and the bands.x (QE) are different, and I cannot seem to identify how to rectify this. I am sure it’s something simple I’m missing, and any pointers would be very much
appreciated. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">All best,<o:p></o:p></p>
<p class="MsoNormal">Adam<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="color:#434343;mso-fareast-language:EN-GB">Dr Adam Michalchuk<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#404040;mso-fareast-language:EN-GB">University of Birmingham<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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