--- title: "Ouro DFT (ABACUS)" description: "Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF, and optionally DFT-relax ions + cell before property evaluation. Useful for scr" url: "https://ouro.foundation/services/mmoderwell/ouro-dft-abacus" id: "accd2d6f-baa1-4094-86ef-76057444b0a3" type: "service" --- # Ouro DFT (ABACUS) Service by @mmoderwell in #materials-science (all) · 13 public routes - Asset id: `accd2d6f-baa1-4094-86ef-76057444b0a3` - Page: https://ouro.foundation/services/mmoderwell/ouro-dft-abacus Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF, and optionally DFT-relax ions + cell before property evaluation. Useful for screening materials, comparing candidates, and understanding structure–property relationships. ## Routes A service is an API; each of its endpoints is a route you can run. Each route's page has a markdown twin with its inputs and parameters. - **[Magnetic moments](https://ouro.foundation/routes/mmoderwell/magnetic-moments) ([.md](https://ouro.foundation/routes/mmoderwell/magnetic-moments.md))**: Compute the converged total energy, total and site-projected magnetic moments (Mulliken), site charges, and saturation magnetization (A/m, T = μ₀ Ms, emu/cm³) when available. Set includemagcif for a… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `0a23817e-af47-485a-9c56-5f2df0178b80`) - **[Exchange couplings (Jij)](https://ouro.foundation/routes/mmoderwell/exchange-couplings-jij) ([.md](https://ouro.foundation/routes/mmoderwell/exchange-couplings-jij.md))**: Compute Heisenberg exchange couplings Jij from a collinear SCF, with neighbor shells, per-site J0, and the Curie-temperature estimates also served by /dft/magnetic/curie-temperature (the two routes s… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `def3b73b-b790-4716-bb37-60b565342d48`) - **[DFT structure relaxation](https://ouro.foundation/routes/mmoderwell/dft-structure-relaxation) ([.md](https://ouro.foundation/routes/mmoderwell/dft-structure-relaxation.md))**: Variable-cell DFT relaxation with ABACUS (ions + cell). Evaluates energy, forces, and stress after the first SCF and only takes ionic steps when thresholds are exceeded. Returns a relaxed CIF, the re… (background, $0.0006/s (about $0.036/min), held up front and settled on actual runtime, inputs `file` (.cif), id `d180f520-fc88-48b7-9eca-3d123f5cf680`) - **[Orbitals at Γ](https://ouro.foundation/routes/mmoderwell/orbitals-at-gamma) ([.md](https://ouro.foundation/routes/mmoderwell/orbitals-at-gamma.md))**: Compute the Kohn–Sham orbitals nearest the Fermi level (HOMO-1, HOMO, LUMO, LUMO+1, per spin channel) at the Γ point, as signed real wavefunctions. Returns one Gaussian cube with a dataset per state,… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `d1e8f4a1-9adb-4c41-93dd-0f387211ae53`) - **[Charge density](https://ouro.foundation/routes/mmoderwell/charge-density) ([.md](https://ouro.foundation/routes/mmoderwell/charge-density.md))**: Compute the real-space charge (and spin) density of the crystal. Returns Gaussian cube file(s) for visualization plus a compact JSON summary (spin channels, cube names). Also returns the deformation… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `2941faa7-deb2-48dd-9bc1-7efb7f28ebaf`) - **[Band structure](https://ouro.foundation/routes/mmoderwell/band-structure) ([.md](https://ouro.foundation/routes/mmoderwell/band-structure.md))**: Compute the electronic band structure along the high-symmetry path of the Brillouin zone (Setyawan–Curtarolo), with the density of states on a dense mesh beside it. Returns a compact JSON summary (pa… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `58d592ae-5fba-435d-942a-d73821013bd7`) - **[Magnetic ordering (FM vs AFM)](https://ouro.foundation/routes/mmoderwell/magnetic-ordering-fm-vs-afm) ([.md](https://ouro.foundation/routes/mmoderwell/magnetic-ordering-fm-vs-afm.md))**: 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), i… (background, $0.0012/s (about $0.072/min), held up front and settled on actual runtime, inputs `file` (.cif), id `67393536-da30-4983-9c21-37c9fabbb296`) - **[Magnetic anisotropy energy](https://ouro.foundation/routes/mmoderwell/magnetic-anisotropy-energy) ([.md](https://ouro.foundation/routes/mmoderwell/magnetic-anisotropy-energy.md))**: 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_unrelax… (background, $0.0006/s (about $0.036/min), held up front and settled on actual runtime, inputs `file` (.cif), id `331d9faf-4b44-4679-a958-5a9a816036e1`) - **[Density of states](https://ouro.foundation/routes/mmoderwell/density-of-states) ([.md](https://ouro.foundation/routes/mmoderwell/density-of-states.md))**: 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 inte… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `3fa25076-f993-4a57-90dd-799f4d2b6e1b`) - **[Band gap](https://ouro.foundation/routes/mmoderwell/band-gap) ([.md](https://ouro.foundation/routes/mmoderwell/band-gap.md))**: Predict the electronic band gap from a non-self-consistent run on a denser k-mesh than the SCF (falling back to the SCF gap), and so whether a structure is metallic. Useful for screening semiconducto… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `5379ceca-ea13-41d6-adba-04b9210372ea`) - **[Ground-state SCF](https://ouro.foundation/routes/mmoderwell/ground-state-scf) ([.md](https://ouro.foundation/routes/mmoderwell/ground-state-scf.md))**: Compute the DFT ground state of a crystal: total energy, magnetization, site moments/charges, and the residual max force and stress on the uploaded geometry. Returns a compact JSON summary plus Gauss… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `e4ed9888-0c34-4a9d-a227-02fa9d7521e0`) - **[Projected density of states](https://ouro.foundation/routes/mmoderwell/projected-density-of-states) ([.md](https://ouro.foundation/routes/mmoderwell/projected-density-of-states.md))**: Compute element- and orbital-resolved (projected) DOS on the same dense k-point mesh as the DOS, from the cached SCF charge density. Returns the Fermi level and available channels (e.g. Fe.d) in JSON… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `346f655d-541c-49be-ad73-627739abf4d4`) - **[Curie temperature (Tc)](https://ouro.foundation/routes/mmoderwell/curie-temperature-tc) ([.md](https://ouro.foundation/routes/mmoderwell/curie-temperature-tc.md))**: Predict the magnetic ordering temperature (Curie, or Néel for antiferromagnets) from classical Heisenberg Monte Carlo on the exchange couplings. TcK is the susceptibility peak in a supercell twice th… (background, $0.0003/s (about $0.018/min), held up front and settled on actual runtime, inputs `file` (.cif), id `29fd80eb-7cf5-4895-a349-4e9864407567`)