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.

Plane wave cutoff energy in Ry. Must be between 30 and 150.

SCF convergence threshold in Ha. Must be greater than 1e-10.

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

Maximum number of SCF iterations. Must be between 20 and 500.

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). 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)

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.

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.

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

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.. Must be between 2 and 12.

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.

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.

Occupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)

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.