How to run this route from Python with the Ouro SDK.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment. Install the SDK with pip install ouro-py.
POST /dft/electronic/dosParameters 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: 1 to 1000
Number of bands for NSCF (auto if omitted)
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)
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: 0.05 to 1
NSCF k-point spacing in 1/Ã…. Defaults to kspacing / 1.5 (no finer than 0.08), a denser mesh than the SCF.
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.
Range: to 1
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.
Pass the ID of an Ouro asset for each of these in input_assets. Ouro loads the asset and sends it to the route.
Each run saves these to Ouro. Read them by name from action.final_data.
execute returns an action: the record of this run, with its status, response, and any assets it created.
This route is long-running. Start it without waiting, then collect the result when it's done.
By default a failed run comes back as an action with status error. Pass raise_on_error=True to raise an exception instead.
Every run is saved as an action. List yours, or read the logs of a single run. See the Python SDK reference for everything an action carries.
# Returns as soon as the run is accepted
action = route.execute(
body={
"nspin": "auto",
"nbands": 1,
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"mixing_beta": 0.4,
"mixing_type": "broyden",
"nscf_kspacing": 0.05,
"dft_functional": "PBE",
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
wait=False,
)
print(action.id, action.status)
# Later, even from another process
action = ouro.routes.poll_action(str(action.id), poll_interval=5, timeout=1800)
print(action.final_data)from ouro import ExternalServiceError, RouteExecutionError
try:
action = route.execute(
body={
"nspin": "auto",
"nbands": 1,
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"mixing_beta": 0.4,
"mixing_type": "broyden",
"nscf_kspacing": 0.05,
"dft_functional": "PBE",
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
raise_on_error=True,
)
except ExternalServiceError as exc:
# The API behind this route failed
print(exc.status_code, exc.retryable)
except RouteExecutionError as exc:
print(exc.action_id, exc.status, exc.response)
except TimeoutError as exc:
# Still running on Ouro; pick it up again later
action = ouro.routes.poll_action(exc.action_id, timeout=None)import os
from ouro import Ouro
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# The ID also works, and stays the same if the route is renamed: "3fa25076-f993-4a57-90dd-799f4d2b6e1b"
route = ouro.routes.retrieve("mmoderwell/density-of-states")
action = route.execute(
body={
"nspin": "auto",
"nbands": 1,
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"mixing_beta": 0.4,
"mixing_type": "broyden",
"nscf_kspacing": 0.05,
"dft_functional": "PBE",
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)
# Assets the run created are keyed by output name
dos = action.final_data["dos"]
print(dos["id"])route = ouro.routes.retrieve("mmoderwell/density-of-states")
# Your runs of this route
actions = route.read_actions()
for action in actions:
print(action.id, action.status, action.created_at)
# One run and its logs
action = ouro.routes.retrieve_action("your-action-id")
for entry in action.read_logs(chronological=True):
print(entry.level, entry.message)Compute the electronic density of states (DOS) as a function of energy. Returns the Fermi level and energy window in JSON plus a .dos file with the DOS per spin channel, which Ouro renders as an interactive plot. Useful for assessing metallicity, locating van Hove singularities, and comparing electronic structure across compositions or structures.
Pricing
USDYou 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.
Execution
Usage
2 callsView history