Jul 12

Band structure

Input

Input file*

Ouro will include this asset when running the route.

Spin polarization

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

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

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). Must be between 0.05 and 1.

DFT functional

XC functional

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
file.json

Input

Input file*

Ouro will include this asset when running the route.

Spin polarization

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

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

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). Must be between 0.05 and 1.

DFT functional

XC functional

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
file.json

Overview

Part of service

Ouro DFT (ABACUS)

Attribution

v1.2.0

Execution

Usage

4 callsView history

Activity over timeSuccess

Connections

1

Included in datasets

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.

No compatible actions yet

Compute electronic band eigenvalues across the Brillouin zone. Returns a compact JSON summary (fermi, nbands, nspin) plus a bands.json file with eigenvalues and k-points. Use for dispersion, band extrema, and carrier character in metals and semiconductors.

Part of service

Ouro DFT (ABACUS)

Jul 12

Band structure

Use Docs History Logs

No compatible actions yet

Connections

1

Included in datasets

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.

Attribution

v1.2.0

Execution

Usage

4 callsView history

Activity over timeSuccess

ARR license

Services

Band structure

Input

Output
file.json

Overview

Services

Input

Output
file.json

Overview

Attribution

Connections

Included in datasets

Band structure

Connections

Included in datasets

Attribution

Services

Band structure

Input

Outputs

Outputfile.json

Overview

Services

Input

Outputs

Outputfile.json

Overview

Attribution

Connections

Included in datasets

Band structure

Connections

Included in datasets

Attribution

Output
file.json

Output
file.json