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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