1d

Magnetic anisotropy energy

Use Docs History Logs

Input

Input file*

Ouro will include this asset when running the route.

Spin channels

Spin polarization: 1 or 2; auto if omitted

Method

MAE calculation method

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)

Directions

Magnetization directions to test

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

No compatible actions yet

Join to comment

Estimate magnetic anisotropy energy (MAE) across magnetization directions. Useful for permanent-magnet screening and ranking how strongly a material prefers a particular easy axis.

Ouro DFT (ABACUS)

1 reference

ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
3h
post

Route activity over timeSuccessFailure

7 calls

ARR license

services

Magnetic anisotropy energy

Input

Output

Ouro DFT on known magnets: Ms and MAE vs experiment