7h

DFT structure relaxation

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.

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)

Max ionic steps

Maximum ionic / cell-relax steps. After the first SCF, ABACUS stops without moving atoms if force and stress are already below threshold. If the cap is hit, the latest geometry is still returned with converged=false.. Must be between 1 and 500.

Stress threshold

Cell convergence: maximum stress-tensor component in kbar. Volume and shape stop updating once all components are below this.. Must be greater than 0.000001 and at most 50.

Force threshold

Ionic convergence: maximum atomic force in eV/Å. ABACUS LCAO recommendation is 0.04.. Must be greater than 0.000001 and at most 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.cif

7h

DFT structure relaxation

Use Docs History Logs

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.

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)

Max ionic steps

Maximum ionic / cell-relax steps. After the first SCF, ABACUS stops without moving atoms if force and stress are already below threshold. If the cap is hit, the latest geometry is still returned with converged=false.. Must be between 1 and 500.

Stress threshold

Cell convergence: maximum stress-tensor component in kbar. Volume and shape stop updating once all components are below this.. Must be greater than 0.000001 and at most 50.

Force threshold

Ionic convergence: maximum atomic force in eV/Å. ABACUS LCAO recommendation is 0.04.. Must be greater than 0.000001 and at most 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.cif

Overview

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Overview

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Variable-cell DFT relaxation with ABACUS (ions + cell). Evaluates energy, forces, and stress after the first SCF and only takes ionic steps when thresholds are exceeded. Returns a relaxed CIF plus convergence diagnostics. Spin defaults to auto (collinear for magnetic elements) so the geometry matches the magnetic ground state used by MAE and magnetization density. Pass the relaxed CIF into downstream property routes.

Part of service

Ouro DFT (ABACUS)

Variable-cell DFT relaxation with ABACUS (ions + cell). Evaluates energy, forces, and stress after the first SCF and only takes ionic steps when thresholds are exceeded. Returns a relaxed CIF plus convergence diagnostics. Spin defaults to auto (collinear for magnetic elements) so the geometry matches the magnetic ground state used by MAE and magnetization density. Pass the relaxed CIF into downstream property routes.

Part of service

Ouro DFT (ABACUS)

Attribution

v1.2.0

Execution

Usage

12 callsView history

Activity over timeSuccessFailure

Attribution

v1.2.0

Execution

Usage

12 callsView history

Activity over timeSuccessFailure

MIT license

services

services

DFT structure relaxation

Input

Output
file.cif

DFT structure relaxation

Input

Output
file.cif

Overview

Overview

Attribution

Attribution

services

services

DFT structure relaxation

Input

Outputs

Outputfile.cif

DFT structure relaxation

Input

Outputs

Outputfile.cif

Overview

Overview

Attribution

Attribution

Output
file.cif

Output
file.cif