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Ground-state SCF · Routes on Ouro

20d

Ground-state SCF

Use Docs History Logs

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
2× file

20d

Ground-state SCF

Use Docs History Logs

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
2× file

Overview

No compatible actions yet

Overview

No compatible actions yet

Compute the DFT ground state of a crystal: total energy, magnetization, and site moments/charges. Returns a compact JSON summary plus Gaussian cube charge-density file(s). Use as a baseline energy reference or starting point for other electronic and magnetic properties.

Part of service

Ouro DFT (ABACUS)

Part of service

Ouro DFT (ABACUS)

Attribution

·v1.1.0

Execution

Usage

3 callsView history

Activity over timeSuccess

Attribution

·v1.1.0

Execution

Usage

3 callsView history

Activity over timeSuccess

Connections

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.

Connections

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.

ARR license

services

services

Ground-state SCF

Input

Output
2× file

Ground-state SCF

Input

Output
2× file

Overview

Overview

Attribution

Attribution

Connections

Included in datasets

Connections

Included in datasets

services

services

Ground-state SCF

Input

Outputs

Output2× file

Ground-state SCF

Input

Outputs

Output2× file

Overview

Overview

Attribution

Attribution

Connections

Included in datasets

Connections

Included in datasets

Output
2× file

Output
2× file