Ouro will include this asset when running the route.
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/Ã…. Must be between 0.05 and 1.
Maximum number of SCF iterations. Must be between 20 and 500.
LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)
NSCF k-point spacing in 1/Ã… (defaults to kspacing). Must be between 0.05 and 1.
XC functional
Energy range for smearing in Ry. 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)
Compute the electronic density of states (DOS) as a function of energy. Useful for assessing metallicity, locating van Hove singularities, and comparing electronic structure across compositions or structures.
Part of service
Ouro DFT (ABACUS)
Execution
Usage
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.