Dear all, 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.
I have Wannierised my system and projected onto a path using, e.g. bands_num_points : 10 Begin Kpoint_Path G 0.00 0.00 0.00 X 0.50 0.50 0.00 X 0.50 0.50 0.00 W 0.50 0.75 0.25 W 0.50 0.75 0.25 L 0.00 0.50 0.00 L 0.00 0.50 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K 0.00 0.50 -0.50 End Kpoint_Path 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. 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. All best, Adam Dr Adam Michalchuk University of Birmingham
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