1d

Magnetic moments

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Input

Input file*

Ouro will include this asset when running the route.

Spin channels

Spin polarization: 1 or 2; auto if omitted

Number of bands

Number of bands for NSCF (auto if omitted)

Energy cutoff

Plane wave cutoff energy in Ry. Must be between 30 and 150.

SCF threshold

SCF convergence threshold in Ha. Must be greater than 1e-10.

K-point spacing

K-point spacing in 1/Å. Must be between 0.05 and 1.

Max SCF iterations

Maximum number of SCF iterations. Must be between 20 and 500.

Basis size

LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)

NSCF k-point spacing

NSCF k-point spacing in 1/Å (defaults to kspacing)

DFT functional

XC functional (e.g. PBE)

Smearing sigma

Energy range for smearing in Ry. Must be greater than 0 and at most 1.

Smearing method

Occupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)

Output

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Compute total and site-projected magnetic moments (Mulliken), including site charges and saturation magnetization when available. Useful for identifying magnetic sites, comparing ferro-/antiferromagnetic candidates, and estimating Ms.

Ouro DFT (ABACUS)

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ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
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Magnetic moments

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Output

Ouro DFT on known magnets: Ms and MAE vs experiment