Ouro will include this asset when running the route.
Number of energy-contour points for TB2J integration. Must be between 20 and 500.
Lower bound of energy contour relative to Fermi level (eV)
Neighbor cutoff for Jij in Ã… (TB2J default if omitted). Must be greater than 0.
Monkhorst-Pack mesh for TB2J (defaults from kspacing)
Spin polarization: 1 or 2; auto if omitted
Number of bands for NSCF (auto if omitted)
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)
XC functional (e.g. PBE)
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)
Elements treated as magnetic sites for TB2J (e.g. Fe, Co, Ni). Defaults to magnetic species present in the structure.
Compute Heisenberg exchange couplings Jij via TB2J from a collinear SCF, with neighbor shells and a mean-field Curie-temperature estimate. Highest-leverage magnetic descriptor for permanent-magnet screening after MAE.