K Path for the Band structure

[gayani2025]

Hi,

I am currently setting up a test run for the Te band structure calculation. I started with α-Te and generated an orthorhombic cell. I would like to calculate the band structure along the path Γ–X–S–Y–Γ. However, when I try to specify this path in the Brillouin Zone route, I encounter an error.

Could you please advise me on how to correctly define the k-point path for this orthorhombic structure in QuantumATK? Any suggestions would be greatly appreciated.

[Anders Blom]

See https://forum.quantumatk.com/index.php?topic=3408.msg15562#msg15562

[Petr Khomyakov]

Also, see a tip in an introductory tutorial https://docs.quantumatk.com/intro/intro_tutorials/bandstructure-dos-effective-masses-Si-SiO2/bandstructure-dos-effective-masses.html (updated for the QuantumATK W-release) on how to set a general k-route manually, https://docs.quantumatk.com/intro/intro_tutorials/bandstructure-dos-effective-masses-Si-SiO2/bandstructure-dos-effective-masses.html

[gayani2025]

Thank you.
Fixed it

# %% Define high-symmetry points
def mysym():
    return {
        "G": numpy.array((0.0, 0.0, 0.0)),
        "M": numpy.array((0.0, 0.5, 0.0)),
        "K": numpy.array((1.0/3.0, 1.0/3.0, 0.0)),
    }

# %% Load optimized structure from correct file
optimized_configuration = nlread('WSe2_run3.hdf5', object_id='optgeom')[0]

# Assign custom symmetry points
optimized_configuration.bravaisLattice().symmetryPoints = mysym

# %% Compute band structure along Γ–M–K–Γ
bandstructure = Bandstructure(
    configuration=optimized_configuration,
    route=['G', 'M', 'K', 'G'],
    points_per_segment=100
)

# %% Save results
nlsave('WSe2_run3.hdf5', bandstructure)