21d

Magnetic anisotropy energy

Input

Input file*

Ouro will include this asset when running the route.

Spin polarization

Collinear spin treatment. auto (default): use collinear spin (ABACUS nspin=2) when the structure contains magnetic elements (Fe, Co, Ni, Mn, Cr, or rare earths), otherwise non-spin (nspin=1). non_spin: force closed-shell (nspin=1). collinear: force spin-polarized DFT with seeded moments (nspin=2). For magnetic materials, leave auto so geometry and properties share the magnetic ground state.

Method

MAE calculation method

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

Available options

Magnetization directions to test

Stress threshold

Max stress-tensor component (kbar) for the unrelaxed gate. Must be greater than 0.000001 and at most 50.

Force threshold

Max atomic force (eV/Å) for the unrelaxed gate. Must be greater than 0.000001 and at most 1.

DFT functional

XC functional

Smearing sigma

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

Allow unrelaxed input

If false (default), reject CIFs whose DFT max force or stress exceeds the relax thresholds so MAE is for a DFT energy minimum. Run /dft/structure/relax first, or set true to evaluate the uploaded geometry as-is.

Smearing method

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

Output

21d

Magnetic anisotropy energy

Use Docs History Logs

Input

Input file*

Ouro will include this asset when running the route.

Spin polarization

Collinear spin treatment. auto (default): use collinear spin (ABACUS nspin=2) when the structure contains magnetic elements (Fe, Co, Ni, Mn, Cr, or rare earths), otherwise non-spin (nspin=1). non_spin: force closed-shell (nspin=1). collinear: force spin-polarized DFT with seeded moments (nspin=2). For magnetic materials, leave auto so geometry and properties share the magnetic ground state.

Method

MAE calculation method

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

Available options

Magnetization directions to test

Stress threshold

Max stress-tensor component (kbar) for the unrelaxed gate. Must be greater than 0.000001 and at most 50.

Force threshold

Max atomic force (eV/Å) for the unrelaxed gate. Must be greater than 0.000001 and at most 1.

DFT functional

XC functional

Smearing sigma

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

Allow unrelaxed input

If false (default), reject CIFs whose DFT max force or stress exceeds the relax thresholds so MAE is for a DFT energy minimum. Run /dft/structure/relax first, or set true to evaluate the uploaded geometry as-is.

Smearing method

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

Output

Overview

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Overview

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Estimate magnetic anisotropy energy (MAE) across magnetization directions. By default, rejects DFT-unrelaxed inputs (force/stress above threshold); run /dft/structure/relax first or set allow_unrelaxed=true. Useful for permanent-magnet screening and ranking how strongly a material prefers a particular easy axis.

Part of service

Ouro DFT (ABACUS)

Estimate magnetic anisotropy energy (MAE) across magnetization directions. By default, rejects DFT-unrelaxed inputs (force/stress above threshold); run /dft/structure/relax first or set allow_unrelaxed=true. Useful for permanent-magnet screening and ranking how strongly a material prefers a particular easy axis.

Part of service

Ouro DFT (ABACUS)

Connections

2

Referenced by

Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Connections

2

Referenced by

Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Attribution

v1.2.0

Execution

Usage

102 callsView history

Activity over timeSuccessFailure

Attribution

v1.2.0

Execution

Usage

102 callsView history

Activity over timeSuccessFailure

ARR license

services

services

Magnetic anisotropy energy

Input

Output

Magnetic anisotropy energy

Input

Output

Overview

Overview

Connections

Referenced by

Included in datasets

Connections

Referenced by

Included in datasets

Attribution

Attribution