21d

Magnetic moments

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.

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)

DFT functional

XC functional

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

21d

Magnetic moments

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.

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)

DFT functional

XC functional

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

Overview

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Overview

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Compute total and site-projected magnetic moments (Mulliken), including site charges and saturation magnetization (A/m, T = μ₀ M_s, emu/cm³) when available. Useful for identifying magnetic sites, comparing ferro-/antiferromagnetic candidates, and estimating Ms.

Part of service

Ouro DFT (ABACUS)

Compute total and site-projected magnetic moments (Mulliken), including site charges and saturation magnetization (A/m, T = μ₀ M_s, emu/cm³) when available. Useful for identifying magnetic sites, comparing ferro-/antiferromagnetic candidates, and estimating Ms.

Part of service

Ouro DFT (ABACUS)

Attribution

v1.2.0

Execution

Usage

74 callsView history

Activity over timeSuccessFailure

Attribution

v1.2.0

Execution

Usage

74 callsView history

Activity over timeSuccessFailure

Connections

5

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.

Linked from

Connections

5

services

services

Magnetic moments

Input

Output

Magnetic moments

Input

Output

Overview

Overview

Attribution

Attribution

Connections

Referenced by

Included in datasets

Linked from

Connections

Referenced by

Included in datasets

Linked from