Note, in the win file two different definitions of X point are used. begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path
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 This is really weird. First, make sure that those two X points are actually equivalent. Stepan Tsirkin, EPFL On October 27, 2025 6:24:06 AM GMT+01:00, Abhijeet Jaysingrao kale ic39253 <[email protected]> wrote: >Dear Wannier90 users, > >With QE version 7.2 and Wannier90 version 3.1.0., I am trying to >reproduce Tutorial16-with >qe ><https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial16-withqe> >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). > >For pw.x: > >> Silicon >> &control >> calculation = 'bands' >> restart_mode = 'from_scratch' >> prefix = 'si' >> tprnfor = .true. >> pseudo_dir = '../' >> outdir = './out' >> iprint = 2 >> / >> &system >> ibrav = 2 >> celldm(1) = 10.2 >> nat = 2 >> ntyp = 1 >> ecutwfc = 25.0 >> nbnd = 12 >> / >> &electrons >> conv_thr = 1.0d-12 >> diagonalization = 'cg' >> diago_full_acc = .true. >> / >> ATOMIC_SPECIES >> Si 28 Si.pbe-n-van.UPF >> ATOMIC_POSITIONS {crystal} >> Si -0.25 0.75 -0.25 >> Si 0.00 0.00 0.00 >> K_POINTS crystal_b >> 5 >> 0.50000 0.50000 0.5000 30 !L >> 0.00000 0.00000 0.0000 30 !gG >> 0.50000 -0.50000 0.0000 30 !X >> 0.37500 -0.37500 0.0000 30 !K >> 0.00000 0.00000 0.0000 30 !gG > > >For bands.x : > >> !BANDSPP >> &BANDS >> outdir = './out' >> prefix = 'si' >> / > > >Please help me point out the possible mistakes on my end.
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