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.

Number of bands for NSCF (auto if omitted). Must be between 1 and 1000.

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)

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.

NSCF k-point spacing in 1/Å (defaults to kspacing). Must be between 0.05 and 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.

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.