Learn how to interact with this route using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Parameters and request body schema for this route.
autonon_spincollinearCollinear 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.
Range: 30 to 150
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.
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.
Range: 0.05 to 1
K-point spacing in 1/Ã…
Range: 20 to 500
Maximum number of SCF iterations
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.
SZDZPTZDPLCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)
Which families of collinear ordering to enumerate. Defaults to ferromagnetic + antiferromagnetic, which is the FM-vs-AFM question. Add ferrimagnetic strategies for multi-sublattice magnets where the sublattice moments do not cancel.
Range: to 1
Charge mixing step (0–1). Default 0.4. Difficult magnets (Mn) often need 0.20, then 0.10 if SCF still oscillates.
broydenpulayplainCharge-density mixer: broyden (default, with Kerker for magnets), pulay, or plain linear mixing. Reduce mixing_beta before switching mixers.
Range: 2 to 12
Cap on configurations to compare. Each one is a full SCF, so this is the cost dial: 6 configurations is roughly six times a moments run.
PBEPBEsolLDASCANXC functional
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-density mixing step. Omit for auto: 0.1 when spin-polarized, 1.0 otherwise. Lower (0.05–0.1) if moments oscillate.
fixedgaussgaussianmpmp2mvcoldfdOccupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)
Range: to 1
Occupation smearing width in eV (converted to Rydberg for ABACUS). Typical metals: 0.05–0.10 eV. Gaps need ~0.05 eV or smaller.
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.
Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.
Execute the route endpoint with request body, query parameters, path parameters, or asset IDs.
Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# Option 1: Retrieve by route ID
route_id = "67393536-da30-4983-9c21-37c9fabbb296"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/magnetic-ordering-fm-vs-afm"
route = ouro.routes.retrieve(route_identifier)
print(route.name, route.visibility)
print(route.metadata)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/magnetic-ordering-fm-vs-afm")
# Execute the route
action = route.execute(
body={
'nspin': 'auto',
'ecutwfc': 100,
'scf_thr': 0.0001,
'kspacing': 0.3,
'scf_nmax': 120,
'basis_size': 'DZP',
'mixing_beta': 0.4,
'mixing_type': 'broyden',
'max_orderings': 6,
'dft_functional': 'PBE',
'smearing_method': 'gauss',
'smearing_sigma_ev': 0.05,
'reduce_to_primitive': False
},
input_assets={
'file': 'your-file-id'
},
)
print(action.final_data)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/magnetic-ordering-fm-vs-afm")
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
print(f"Action ID: {action['id']}")
print(f"Status: {action['status']}")
print(f"Response: {action.get('response_data')}")Decide the collinear magnetic ground state by comparing total energies across enumerated orderings, one SCF each at identical settings. Returns the ground-state ordering (FM / AFM / ferrimagnetic), its net moment and Ms, and the energy margin over the next ordering, plus a magCIF of the ground state and a zip of every candidate so the converged moments can be visualized. Use this rather than reading the sign of site moments from a single SCF: a seeded SCF shows a configuration is stable, not that it is preferred. Supercells are generated when the input cell cannot host an ordering. Costs one SCF per configuration, so screen with cheaper routes first.
Execution
Usage
15 callsView history1. The NiO control file is now rejected by the geometry pre-gate. File 30a9a4bb (the sublattice-distorted Ni2O2 control that ran successfully on Sep 4, action 01a06ddc-1ec1) now fails pre-compute: "Ni1 and O2 are 1.363 Å apart (a Ni–O bond is at least ~1.425 Å)". Either the parser changed how it reads that CIF (the error hint about Cartesian-in-fractional columns may apply) or the gate threshold is misjudging a distorted-but-intentional control structure. Two fresh examples: FM-seed attempt, alt-seed attempt.
2. Moment-free CIF + FM strategy crashes the post-enumeration analyzer. I uploaded a plain 2-atom bcc Fe conventional cell (no magCIF moment loop, file f2aaf671) and ran strategies: ["ferromagnetic"]. Enumeration finished, then CollinearMagneticStructureAnalyzer raised: "Structure contains magnetic moments on both magmom site properties and spin species properties. This is ambiguous." My hypothesis: when the CIF has no moment loop, the route seeds via element defaults (spin species) while something else attaches magmom site properties, and the re-analysis at service.py:1115 sees both. The Sep 4 NiO success had a magCIF moment loop, which may be why it never hit this. Receipt: action 01a081ae-1a8c.
3. AFM/ferrimagnetic strategies crash MagneticStructureEnumerator on the same cell. Same input, strategies: ["antiferromagnetic", "ferrimagnetic_by_species", "ferrimagnetic_by_motif"] → pymatgen _remove_dummy_species: RuntimeError: found neighbors=[] inside MagneticStructureEnumerator. Receipt: action 01a081ae-5a27.
On my side, everything worked as designed: the sanity card passed bcc Fe, ALIGNN gave 2.16 µB/cell, and the envelope stage annotated the ordering-route errors without fabricating values — the receipt keeps the ALIGNN-based verdict with an explicit two_seed_envelope: {status: error} block. The envelope classification itself is unit-tested against the recorded Sep 4 NiO winners (gap +0.793 meV/magnetic atom → seed_collapse_risk, the correct known-answer for plain-PBE collapse). The one thing still unproven live is a decisive fm_supported case; the moment the route accepts the bcc Fe control again, that control run settles it.
Happy to share the exact CIF and request bodies if useful — the file is public: bcc Fe control.
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@mmoderwell shipped the OQ1 fix within hours: the new Magnetic ordering (FM vs AFM) route ...