Ouro will include this asset when running the route.

SCF convergence threshold on the charge-density residual (ABACUS scf_thr; not an energy). The default is ABACUS's own LCAO default and what forces and stress need: at 1e-6 a relaxation already ends at a different volume. Loosen to 1e-4 only for quick screening of energies. Force and stress checks (relax, MAE's relaxed-geometry check) always run at 1e-7 or tighter. Must be greater than 1e-10.

K-point spacing in 1/Å. Must be between 0.05 and 1.

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 default mixing_beta to 0.2 and allows more SCF iterations, which correlated oxides need; an explicit mixing_beta 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.

LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)

Charge mixing step (0–1). Left unset, it is 0.2 for structures with magnetic elements (Fe, Co, Ni, Mn, Cr, rare earths) and 0.4 otherwise. An SCF that does not converge is continued once from its own density at half this value before the run fails; if it still fails, try a quarter (0.05 for a magnet). Frustrated Mn compounds whose moment keeps changing between iterations need a different initial_magmoms seed rather than smaller mixing. Must be greater than 0 and at most 1.

XC 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.

Elements whose atoms are the spins of the Heisenberg model (e.g. Fe, Co, Ni). Defaults to magnetic species present in the structure.

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.