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Tutorial 3 — Spin polarisation and k-points - #34

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Chengcheng-Xiao:kpoints
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Tutorial 3 — Spin polarisation and k-points#34
Chengcheng-Xiao wants to merge 1 commit into
onetep-devel:mainfrom
Chengcheng-Xiao:kpoints

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Replaces the placeholder Tutorial 3 with a full tutorial covering spin-polarised (TBD) calculations and k-point sampling in ONETEP.

This PR includes:

  • source/T3_spin_polarisation_and_kpoints.rst — new tutorial covering:
    • k-point sampling of the Brillouin zone (Plane-wave vs. Tight-binding modes)
    • Complex NGWFs (use_cmplx_ngwfs) and extended NGWFs (extend_ngwf)
    • Automatic (kpoint_grid_size/kpoint_grid_shift) and explicit (%block kpoints_list) k-point grids
    • k-point parallelization with num_kpars
    • Best practices (reciprocal-space NGWF initialisation, EDFT settings)
    • "Fake-kpoints" band structure workflow with kp_gen.py and plot_bands.py
    • FCC silicon as a worked example
  • Supporting files under source/_static/tutorial_3/: Si.dat, Si_band.dat, Si_NCP19_PBE_OTF.usp, Silicon_Bands.png, kp_gen.py, plot_bands.py
  • source/index.rst — T3 now links to the new file
  • source/conf.py — updated copyright year (2024 → 2026)
    Removed: the old placeholder T3_spin_polarisation.rst.

Tagging @nickhine for a quick review and merge.

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