7d

Ground-state SCF

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Input

Input file*

Ouro will include this asset when running the route.

Spin channels

Spin polarization: 1 or 2; auto if omitted

Number of bands

Number of bands for NSCF (auto if omitted)

Energy cutoff

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

SCF threshold

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

K-point spacing

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

Max SCF iterations

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

Basis size

LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)

NSCF k-point spacing

NSCF k-point spacing in 1/Å (defaults to kspacing)

DFT functional

XC functional (e.g. PBE)

Smearing sigma

Energy range for smearing in Ry. Must be greater than 0 and at most 1.

Smearing method

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

Output

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Compute the DFT ground state of a crystal: total energy, Fermi level, and related electronic quantities. Use this as a baseline stability or energy reference, or as the starting point for other electronic and magnetic properties.

Ouro DFT (ABACUS)

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Referenced in 1 dataset

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
3d

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Ground-state SCF

Input

Output

CIF calculated properties