[QE-users] High-symmetry path in bands.x differs from K_POINTS input

wenusaras wenusaras at uom.lk
Sun Sep 28 13:49:41 CEST 2025


Dear QE users,

I am new to Quantum ESPRESSO and working on a 2D material (ibrav = 8) 
using QE v7.2.
For a band-structure calculation I provided the following path in the 
pw.scf bands input:

K_POINTS crystal_b
5
  0.00  0.00  0.00 10
  0.50  0.00  0.00 10
  0.50  0.50  0.00 10
  0.00  0.50  0.00 10
  0.00  0.00  0.00 10

The SCF run completed, and I then executed bands.x.
However, the bands.x output lists different high-symmetry points:

    Reading collected, re-writing distributed wavefunctions
      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000
      high-symmetry point:  0.5000 0.0000 0.0000   x coordinate   0.5000
      high-symmetry point:  0.5000 1.7459 0.0000   x coordinate   2.2459
      high-symmetry point:  0.0000 1.7459 0.0000   x coordinate   2.7459
      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   4.4918

My goal is to obtain the band structure along exactly the k-path 
specified in the input file, but the output shows different coordinates 
(e.g., 1.7459 instead of 0.5).

Could someone clarify why bands.x is changing the path and how I can 
ensure the high symmetry points match with the input?

Thank You in advance
Wenusara Satheekshana


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