<html><head></head><body><div dir="auto">Note, in the win file two different definitions of X point are used. <br><br>begin kpoint_path<br>L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000<br>G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000<br>X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000<br>K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000<br>end kpoint_path<br><br>Also, K is just another point on the GammaX line. So the figure should be symmetric around the X point, and it is in the DFT bands. But in Wannier bands they have different lengths<br><br>This is really weird. First, make sure that those two X points are actually equivalent.<br><br>Stepan Tsirkin,<br>EPFL<br><br></div><br><br><div class="gmail_quote"><div dir="auto">On October 27, 2025 6:24:06 AM GMT+01:00, Abhijeet Jaysingrao kale ic39253 <ic39253@imail.iitm.ac.in> wrote:</div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="ltr"><div>Dear Wannier90 users,</div><div><br></div><div>With QE version 7.2 and Wannier90 version 3.1.0., I am trying to reproduce <a href="https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial16-withqe" target="_blank">Tutorial16-with qe</a> results but I am unable to fit MLWFs with DFT bandstructure (see image attached). I have used the same input (except uncommenting bands_plot) files provided for MLWFs. For DFT bands, the following input is used. The DFT band output and MLWF output is also attached (I am using a multiplication factor of 0.967551854 for MLWF to compare with DFT bands).</div><div><br></div><div>For pw.x: </div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Silicon<br> &control<br> calculation = 'bands'<br> restart_mode = 'from_scratch'<br> prefix = 'si'<br> tprnfor = .true.<br> pseudo_dir = '../'<br> outdir = './out'<br> iprint = 2<br>/<br> &system<br> ibrav = 2<br> celldm(1) = 10.2<br> nat = 2<br> ntyp = 1<br> ecutwfc = 25.0<br>nbnd = 12<br>/<br> &electrons<br> conv_thr = 1.0d-12<br> diagonalization = 'cg'<br>diago_full_acc = .true.<br>/<br>ATOMIC_SPECIES<br> Si 28 Si.pbe-n-van.UPF<br>ATOMIC_POSITIONS {crystal}<br>Si -0.25 0.75 -0.25<br>Si 0.00 0.00 0.00<br>K_POINTS crystal_b<br>5<br>0.50000 0.50000 0.5000 30 !L<br>0.00000 0.00000 0.0000 30 !gG<br>0.50000 -0.50000 0.0000 30 !X<br>0.37500 -0.37500 0.0000 30 !K<br>0.00000 0.00000 0.0000 30 !gG</blockquote><br></div><div>For bands.x :</div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">!BANDSPP<br>&BANDS <br>outdir = './out'<br>prefix = 'si'<br>/</blockquote><br></div><div>Please help me point out the possible mistakes on my end. </div><div><br></div></div>
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