Input

File*

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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. The default matches the 100 Ry the orbitals are generated for; at 50 Ry L1_0 FePt MAE comes out 50% high.. Must be between 30 and 150.

SCF threshold

SCF convergence threshold on the charge-density residual (ABACUS scf_thr; not an energy). The default suits screening; ABACUS's own LCAO default is 1e-7. Tighten to 1e-6 or below when comparing small energy differences such as ordering margins.. 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.

Hubbard U per element (eV)

Turn on DFT+U with an effective U in eV per element, e.g. {"Ni": 6.2}. The corrected channel (d or f) is taken from the element, and U is applied only to the elements named. Plain PBE badly underestimates local moments and magnetic ordering energies in correlated oxides and fluorides, so a Hubbard term is usually needed there (Materials Project uses roughly Fe 5.3, Co 3.32, Ni 6.2, Mn 3.9, Cr 3.7, V 3.25, Cu 4.0). Setting this also softens the SCF defaults to mixing_beta 0.2 and scf_nmax 300, which correlated oxides need; an explicit value for either still wins. Leave unset for metals and intermetallics such as MnBi or Mn-Al-C, where +U is not standard and generally makes agreement worse. The scheme is Dudarev, so this is U minus Hund J, not bare U.

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. Looser than relax's 0.5 kbar target because a fresh SCF on a relaxed cell carries ~3 kbar of grid error at 100 Ry (~20 kbar at 50 Ry).. Must be greater than 0.000001 and at most 50.

Mixing beta

Charge mixing step (0–1). Default 0.4. Difficult magnets (Mn) often need 0.20, then 0.10 if SCF still oscillates.. Must be greater than 0 and at most 1.

Mixing type

Charge-density mixer: broyden (default, with Kerker for magnets), pulay, or plain linear mixing. Reduce mixing_beta before switching mixers.

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

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.

Initial magnetic moments

Signed starting moments in µB, one per atom in CIF site order. Omit to take moments from the CIF's _atom_site_moment loop when it has one, else a per-element default. Set this to seed an antiferromagnet whose sublattices are the same element (e.g. NiO as [2, -2, 0, 0]) — element defaults are uniform, so they can only ever start from a ferromagnetic guess. Seeding antiparallel moments also disables ABACUS symmetry detection, which would otherwise average the sublattices back together.

Magnetic mixing beta

Magnetic-density mixing step. Omit for auto: 0.1 when spin-polarized, 1.0 otherwise. Lower (0.05–0.1) if moments oscillate.. 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)

Smearing sigma

Occupation smearing width in eV (converted to Rydberg for ABACUS). Typical metals: 0.05–0.10 eV. Gaps need ~0.05 eV or smaller.. Must be greater than 0 and at most 1.

Reduce to primitive cell

Evaluate the primitive cell instead of the cell as uploaded. Cheaper, but it folds an antiferromagnetic sublattice onto one site — a conventional NiO cell reduces to a single Ni, where no ordering other than ferromagnetic can exist. Leave false for any magnetic ordering question.

$0.0006 per second, up to $6.48 per run. Only the seconds used are charged; failed runs are free.

Output

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. The default matches the 100 Ry the orbitals are generated for; at 50 Ry L1_0 FePt MAE comes out 50% high.. Must be between 30 and 150.

SCF threshold

SCF convergence threshold on the charge-density residual (ABACUS scf_thr; not an energy). The default suits screening; ABACUS's own LCAO default is 1e-7. Tighten to 1e-6 or below when comparing small energy differences such as ordering margins.. 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.

Hubbard U per element (eV)

Turn on DFT+U with an effective U in eV per element, e.g. {"Ni": 6.2}. The corrected channel (d or f) is taken from the element, and U is applied only to the elements named. Plain PBE badly underestimates local moments and magnetic ordering energies in correlated oxides and fluorides, so a Hubbard term is usually needed there (Materials Project uses roughly Fe 5.3, Co 3.32, Ni 6.2, Mn 3.9, Cr 3.7, V 3.25, Cu 4.0). Setting this also softens the SCF defaults to mixing_beta 0.2 and scf_nmax 300, which correlated oxides need; an explicit value for either still wins. Leave unset for metals and intermetallics such as MnBi or Mn-Al-C, where +U is not standard and generally makes agreement worse. The scheme is Dudarev, so this is U minus Hund J, not bare U.

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. Looser than relax's 0.5 kbar target because a fresh SCF on a relaxed cell carries ~3 kbar of grid error at 100 Ry (~20 kbar at 50 Ry).. Must be greater than 0.000001 and at most 50.

Mixing beta

Charge mixing step (0–1). Default 0.4. Difficult magnets (Mn) often need 0.20, then 0.10 if SCF still oscillates.. Must be greater than 0 and at most 1.

Mixing type

Charge-density mixer: broyden (default, with Kerker for magnets), pulay, or plain linear mixing. Reduce mixing_beta before switching mixers.

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

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.

Initial magnetic moments

Signed starting moments in µB, one per atom in CIF site order. Omit to take moments from the CIF's _atom_site_moment loop when it has one, else a per-element default. Set this to seed an antiferromagnet whose sublattices are the same element (e.g. NiO as [2, -2, 0, 0]) — element defaults are uniform, so they can only ever start from a ferromagnetic guess. Seeding antiparallel moments also disables ABACUS symmetry detection, which would otherwise average the sublattices back together.

Magnetic mixing beta

Magnetic-density mixing step. Omit for auto: 0.1 when spin-polarized, 1.0 otherwise. Lower (0.05–0.1) if moments oscillate.. 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)

Smearing sigma

Occupation smearing width in eV (converted to Rydberg for ABACUS). Typical metals: 0.05–0.10 eV. Gaps need ~0.05 eV or smaller.. Must be greater than 0 and at most 1.

Reduce to primitive cell

Evaluate the primitive cell instead of the cell as uploaded. Cheaper, but it folds an antiferromagnetic sublattice onto one site — a conventional NiO cell reduces to a single Ni, where no ordering other than ferromagnetic can exist. Leave false for any magnetic ordering question.

$0.0006 per second, up to $6.48 per run. Only the seconds used are charged; failed runs are free.

Output

Jul 12

Magnetic anisotropy energy

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v1.3.0

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$0.0006/ s

You pay for the seconds a run takes. The most it can cost is held while it runs and the rest is returned. Failed runs are free.

Most a run can cost (3h)$6.48

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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.

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Ouro DFT (ABACUS)

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Attribution

v1.3.0

Pricing

USD

$0.0006/ s

You pay for the seconds a run takes. The most it can cost is held while it runs and the rest is returned. Failed runs are free.

Most a run can cost (3h)$6.48

Execution

Usage

192 callsView history

Activity over timeSuccessFailure

ARR license

Connections

14

Services

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Output

Overview

Input

Output

Magnetic anisotropy energy

Overview

Attribution

Connections

Referenced by

Included in datasets

Linked from

Attribution

Connections

Referenced by

Included in datasets

Linked from