[Wannier] comparing QE and Wannier bands

[Adam Michalchuk]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20230725/4c415b05/attachment.html>