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Sep 29

FePt MAE accuracy: TB2J band window vs self-consistent SOC

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Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.

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L1₀ FePt magnetocrystalline anisotropy (meV/f.u.) from Ouro DFT (ABACUS LCAO, PBE, DZP, 100 Ry). The 2-atom cell (8×8×6) and a 2×2×2 supercell (4×4×3, an exactly equivalent k-mesh) are compared under different TB2J band windows and contour densities, a direct-diagonalisation variant, and a self-consistent SOC total-energy reference. TB2J's former 5.1 eV band cut made the result depend on the cell; keeping all bands matches the reference to within 5 µeV. Unrelaxed fixture lattice (a = 2.73 Å, c = 3.71 Å).

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Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.