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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)
Predict the electronic band gap (direct or indirect) and band-edge positions. Useful for screening semiconductors, insulators, and optoelectronic materials, and for estimating whether a structure is metallic.
Part of service
Ouro DFT (ABACUS)
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.
Execution
Usage